2-(4-tert-butylphenyl)-5-[4-[12-[4-[9-[4-[5-[4-[5-(4-tert-butylphenyl)-1,3-thiazol-2-yl]phenyl]-4,11-dideuterioindolo[3,2-c]carbazol-12-yl]phenyl]fluoren-9-yl]phenyl]-4,11-dideuterioindolo[3,2-c]carbazol-5-yl]phenyl]-1,3,4-thiadiazole;7,22-dideuterio-24-[2'-(7,22-dideuterio-9-naphthalen-2-yl-9,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-9,9'-spirobi[fluorene]-3-yl]-9-naphthalen-2-yl-9,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;4-(2,4,6,9,11-pentadeuterio-5-pyrazin-2-ylindolo[3,2-c]carbazol-12-yl)-N,N-bis[4-(2,4,6,9,11-pentadeuterio-5-pyrazin-2-ylindolo[3,2-c]carbazol-12-yl)phenyl]aniline

C271H174N24S2 — CID 157142755

IUPAC2-(4-tert-butylphenyl)-5-[4-[12-[4-[9-[4-[5-[4-[5-(4-tert-butylphenyl)-1,3-thiazol-2-yl]phenyl]-4,11-dideuterioindolo[3,2-c]carbazol-12-yl]phenyl]fluoren-9-yl]phenyl]-4,11-dideuterioindolo[3,2-c]carbazol-5-yl]phenyl]-1,3,4-thiadiazole;7,22-dideuterio-24-[2'-(7,22-dideuterio-9-naphthalen-2-yl-9,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-9,9'-spirobi[fluorene]-3-yl]-9-naphthalen-2-yl-9,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;4-(2,4,6,9,11-pentadeuterio-5-pyrazin-2-ylindolo[3,2-c]carbazol-12-yl)-N,N-bis[4-(2,4,6,9,11-pentadeuterio-5-pyrazin-2-ylindolo[3,2-c]carbazol-12-yl)phenyl]aniline
SMILES[2H]c1cc([2H])c2c(c1)c1c(c([2H])cc3c4cc([2H])cc([2H])c4n(-c4ccc(N(c5ccc(-n6c7c([2H])cc([2H])cc7c7cc([2H])c8c(c9cc([2H])cc([2H])c9n8-c8cnccn8)c76)cc5)c5ccc(-n6c7c([2H])cc([2H])cc7c7cc([2H])c8c(c9cc([2H])cc([2H])c9n8-c8cnccn8)c76)cc5)cc4)c31)n2-c1cnccn1.[2H]c1cccc2c3c(c4ccccc4c4c5cccc([2H])c5n(-c5ccc6c(c5)-c5ccccc5C65c6ccccc6-c6ccc(-n7c8c([2H])cccc8c8c9ccccc9c9c(c%10cccc([2H])c%10n9-c9ccc%10ccccc%10c9)c87)cc65)c43)n(-c3ccc4ccccc4c3)c12.[2H]c1cccc2c3c(ccc4c5cccc([2H])c5n(-c5ccc(C6(c7ccc(-n8c9c([2H])cccc9c9ccc%10c(c%11cccc([2H])c%11n%10-c%10ccc(-c%11nnc(-c%12ccc(C(C)(C)C)cc%12)s%11)cc%10)c98)cc7)c7ccccc7-c7ccccc76)cc5)c43)n(-c3ccc(-c4ncc(-c5ccc(C(C)(C)C)cc5)s4)cc3)c12
InChIInChI=1S/C98H71N7S2.C89H52N4.C84H51N13/c1-96(2,3)64-39-31-60(32-40-64)88-59-99-93(106-88)61-35-47-68(48-36-61)102-84-29-17-11-23-78(84)89-86(102)57-55-76-74-21-9-15-27-82(74)104(91(76)89)70-51-43-66(44-52-70)98(80-25-13-7-19-72(80)73-20-8-14-26-81(73)98)67-45-53-71(54-46-67)105-83-28-16-10-22-75(83)77-56-58-87-90(92(77)105)79-24-12-18-30-85(79)103(87)69-49-37-63(38-50-69)95-101-100-94(107-95)62-33-41-65(42-34-62)97(4,5)6;1-3-23-55-49-57(43-41-53(55)21-1)90-79-39-19-13-33-70(79)83-85(90)66-29-7-5-27-64(66)81-68-31-11-17-37-77(68)92(87(81)83)59-46-48-75-72(51-59)62-26-10-16-36-74(62)89(75)73-35-15-9-25-61(73)63-47-45-60(52-76(63)89)93-78-38-18-12-32-69(78)82-65-28-6-8-30-67(65)86-84(88(82)93)71-34-14-20-40-80(71)91(86)58-44-42-54-22-2-4-24-56(54)50-58;1-7-19-67-58(13-1)61-37-40-73-79(64-16-4-10-22-70(64)95(73)76-49-85-43-46-88-76)82(61)92(67)55-31-25-52(26-32-55)91(53-27-33-56(34-28-53)93-68-20-8-2-14-59(68)62-38-41-74-80(83(62)93)65-17-5-11-23-71(65)96(74)77-50-86-44-47-89-77)54-29-35-57(36-30-54)94-69-21-9-3-15-60(69)63-39-42-75-81(84(63)94)66-18-6-12-24-72(66)97(75)78-51-87-45-48-90-78/h7-59H,1-6H3;1-52H;1-51H/i27D,28D,29D,30D;37D,38D,39D,40D;1D,2D,3D,4D,5D,6D,19D,20D,21D,22D,23D,24D,40D,41D,42D
InChIKeyAKJHKRSVYLYMKE-FIACEHEOSA-N
MW3853.82 g/mol
LogP69.15
Rot. Bonds23

About 2-(4-tert-butylphenyl)-5-[4-[12-[4-[9-[4-[5-[4-[5-(4-tert-butylphenyl)-1,3-thiazol-2-yl]phenyl]-4,11-dideuterioindolo[3,2-c]carbazol-12-yl]phenyl]fluoren-9-yl]phenyl]-4,11-dideuterioindolo[3,2-c]carbazol-5-yl]phenyl]-1,3,4-thiadiazole;7,22-dideuterio-24-[2'-(7,22-dideuterio-9-naphthalen-2-yl-9,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-9,9'-spirobi[fluorene]-3-yl]-9-naphthalen-2-yl-9,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;4-(2,4,6,9,11-pentadeuterio-5-pyrazin-2-ylindolo[3,2-c]carbazol-12-yl)-N,N-bis[4-(2,4,6,9,11-pentadeuterio-5-pyrazin-2-ylindolo[3,2-c]carbazol-12-yl)phenyl]aniline

2-(4-tert-butylphenyl)-5-[4-[12-[4-[9-[4-[5-[4-[5-(4-tert-butylphenyl)-1,3-thiazol-2-yl]phenyl]-4,11-dideuterioindolo[3,2-c]carbazol-12-yl]phenyl]fluoren-9-yl]phenyl]-4,11-dideuterioindolo[3,2-c]carbazol-5-yl]phenyl]-1,3,4-thiadiazole;7,22-dideuterio-24-[2'-(7,22-dideuterio-9-naphthalen-2-yl-9,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-9,9'-spirobi[fluorene]-3-yl]-9-naphthalen-2-yl-9,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;4-(2,4,6,9,11-pentadeuterio-5-pyrazin-2-ylindolo[3,2-c]carbazol-12-yl)-N,N-bis[4-(2,4,6,9,11-pentadeuterio-5-pyrazin-2-ylindolo[3,2-c]carbazol-12-yl)phenyl]aniline (PubChem CID 157142755) has the molecular formula C271H174N24S2 and a molecular weight of 3853.82 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-5-[4-[12-[4-[9-[4-[5-[4-[5-(4-tert-butylphenyl)-1,3-thiazol-2-yl]phenyl]-4,11-dideuterioindolo[3,2-c]carbazol-12-yl]phenyl]fluoren-9-yl]phenyl]-4,11-dideuterioindolo[3,2-c]carbazol-5-yl]phenyl]-1,3,4-thiadiazole;7,22-dideuterio-24-[2'-(7,22-dideuterio-9-naphthalen-2-yl-9,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-9,9'-spirobi[fluorene]-3-yl]-9-naphthalen-2-yl-9,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;4-(2,4,6,9,11-pentadeuterio-5-pyrazin-2-ylindolo[3,2-c]carbazol-12-yl)-N,N-bis[4-(2,4,6,9,11-pentadeuterio-5-pyrazin-2-ylindolo[3,2-c]carbazol-12-yl)phenyl]aniline.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-5-[4-[12-[4-[9-[4-[5-[4-[5-(4-tert-butylphenyl)-1,3-thiazol-2-yl]phenyl]-4,11-dideuterioindolo[3,2-c]carbazol-12-yl]phenyl]fluoren-9-yl]phenyl]-4,11-dideuterioindolo[3,2-c]carbazol-5-yl]phenyl]-1,3,4-thiadiazole;7,22-dideuterio-24-[2'-(7,22-dideuterio-9-naphthalen-2-yl-9,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-9,9'-spirobi[fluorene]-3-yl]-9-naphthalen-2-yl-9,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;4-(2,4,6,9,11-pentadeuterio-5-pyrazin-2-ylindolo[3,2-c]carbazol-12-yl)-N,N-bis[4-(2,4,6,9,11-pentadeuterio-5-pyrazin-2-ylindolo[3,2-c]carbazol-12-yl)phenyl]aniline
PubChem CID157142755
Molecular FormulaC271H174N24S2
Molecular Weight3853.82 g/mol
Exact Mass3850.52
IUPAC Name2-(4-tert-butylphenyl)-5-[4-[12-[4-[9-[4-[5-[4-[5-(4-tert-butylphenyl)-1,3-thiazol-2-yl]phenyl]-4,11-dideuterioindolo[3,2-c]carbazol-12-yl]phenyl]fluoren-9-yl]phenyl]-4,11-dideuterioindolo[3,2-c]carbazol-5-yl]phenyl]-1,3,4-thiadiazole;7,22-dideuterio-24-[2'-(7,22-dideuterio-9-naphthalen-2-yl-9,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-9,9'-spirobi[fluorene]-3-yl]-9-naphthalen-2-yl-9,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;4-(2,4,6,9,11-pentadeuterio-5-pyrazin-2-ylindolo[3,2-c]carbazol-12-yl)-N,N-bis[4-(2,4,6,9,11-pentadeuterio-5-pyrazin-2-ylindolo[3,2-c]carbazol-12-yl)phenyl]aniline
SMILES[2H]c1cc([2H])c2c(c1)c1c(c([2H])cc3c4cc([2H])cc([2H])c4n(-c4ccc(N(c5ccc(-n6c7c([2H])cc([2H])cc7c7cc([2H])c8c(c9cc([2H])cc([2H])c9n8-c8cnccn8)c76)cc5)c5ccc(-n6c7c([2H])cc([2H])cc7c7cc([2H])c8c(c9cc([2H])cc([2H])c9n8-c8cnccn8)c76)cc5)cc4)c31)n2-c1cnccn1.[2H]c1cccc2c3c(c4ccccc4c4c5cccc([2H])c5n(-c5ccc6c(c5)-c5ccccc5C65c6ccccc6-c6ccc(-n7c8c([2H])cccc8c8c9ccccc9c9c(c%10cccc([2H])c%10n9-c9ccc%10ccccc%10c9)c87)cc65)c43)n(-c3ccc4ccccc4c3)c12.[2H]c1cccc2c3c(ccc4c5cccc([2H])c5n(-c5ccc(C6(c7ccc(-n8c9c([2H])cccc9c9ccc%10c(c%11cccc([2H])c%11n%10-c%10ccc(-c%11nnc(-c%12ccc(C(C)(C)C)cc%12)s%11)cc%10)c98)cc7)c7ccccc7-c7ccccc76)cc5)c43)n(-c3ccc(-c4ncc(-c5ccc(C(C)(C)C)cc5)s4)cc3)c12
InChIInChI=1S/C98H71N7S2.C89H52N4.C84H51N13/c1-96(2,3)64-39-31-60(32-40-64)88-59-99-93(106-88)61-35-47-68(48-36-61)102-84-29-17-11-23-78(84)89-86(102)57-55-76-74-21-9-15-27-82(74)104(91(76)89)70-51-43-66(44-52-70)98(80-25-13-7-19-72(80)73-20-8-14-26-81(73)98)67-45-53-71(54-46-67)105-83-28-16-10-22-75(83)77-56-58-87-90(92(77)105)79-24-12-18-30-85(79)103(87)69-49-37-63(38-50-69)95-101-100-94(107-95)62-33-41-65(42-34-62)97(4,5)6;1-3-23-55-49-57(43-41-53(55)21-1)90-79-39-19-13-33-70(79)83-85(90)66-29-7-5-27-64(66)81-68-31-11-17-37-77(68)92(87(81)83)59-46-48-75-72(51-59)62-26-10-16-36-74(62)89(75)73-35-15-9-25-61(73)63-47-45-60(52-76(63)89)93-78-38-18-12-32-69(78)82-65-28-6-8-30-67(65)86-84(88(82)93)71-34-14-20-40-80(71)91(86)58-44-42-54-22-2-4-24-56(54)50-58;1-7-19-67-58(13-1)61-37-40-73-79(64-16-4-10-22-70(64)95(73)76-49-85-43-46-88-76)82(61)92(67)55-31-25-52(26-32-55)91(53-27-33-56(34-28-53)93-68-20-8-2-14-59(68)62-38-41-74-80(83(62)93)65-17-5-11-23-71(65)96(74)77-50-86-44-47-89-77)54-29-35-57(36-30-54)94-69-21-9-3-15-60(69)63-39-42-75-81(84(63)94)66-18-6-12-24-72(66)97(75)78-51-87-45-48-90-78/h7-59H,1-6H3;1-52H;1-51H/i27D,28D,29D,30D;37D,38D,39D,40D;1D,2D,3D,4D,5D,6D,19D,20D,21D,22D,23D,24D,40D,41D,42D
InChIKeyAKJHKRSVYLYMKE-FIACEHEOSA-N
XLogP69.15
TPSA188.27 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds23
Heavy Atoms297
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003853.82
LogP ≤ 569.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Analyze 2-(4-tert-butylphenyl)-5-[4-[12-[4-[9-[4-[5-[4-[5-(4-tert-butylphenyl)-1,3-thiazol-2-yl]phenyl]-4,11-dideuterioindolo[3,2-c]carbazol-12-yl]phenyl]fluoren-9-yl]phenyl]-4,11-dideuterioindolo[3,2-c]carbazol-5-yl]phenyl]-1,3,4-thiadiazole;7,22-dideuterio-24-[2'-(7,22-dideuterio-9-naphthalen-2-yl-9,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-9,9'-spirobi[fluorene]-3-yl]-9-naphthalen-2-yl-9,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;4-(2,4,6,9,11-pentadeuterio-5-pyrazin-2-ylindolo[3,2-c]carbazol-12-yl)-N,N-bis[4-(2,4,6,9,11-pentadeuterio-5-pyrazin-2-ylindolo[3,2-c]carbazol-12-yl)phenyl]aniline with MolForge

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Related Compounds

2-[3-[3,6-bis[3-(1-methyl-5-phenylimidazol-2-yl)phenyl]carbazol-9-yl]-6,8-bis(5-phenyl-1,3-thiazol-2-yl)-9H-fluoren-1-yl]-5-phenyl-1,3-thiazole
CID 90305844
2-(4-Tert-butylphenyl)-5-[4-[12-[4-[9-[4-[5-[4-[5-(4-tert-butylphenyl)-1,3-thiazol-2-yl]phenyl]indolo[3,2-c]carbazol-12-yl]phenyl]fluoren-9-yl]phenyl]indolo[3,2-c]carbazol-5-yl]phenyl]-1,3,4-thiadiazole
CID 132241608
2-(3,19-Diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaen-3-yl)-4-[3-[13-[9-[13-(11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaen-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4(9),5,7,10,15,17,19,21,24,26,28-tetradecaen-7-yl]acenaphthyleno[1,2-b]quinoxalin-3-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24(29),25,27-tetradecaen-26-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 138752084
2-[2-(2,6-Diphenylpyrimidin-4-yl)-3,4,5,6-tetrakis(pyrido[3,2-b]indol-5-yl)phenyl]-1,3-benzothiazole
CID 139533391
3,8-Bis(7-phenylindolo[2,3-b]carbazol-5-yl)-[1]benzothiolo[2,3-b]pyrazine
CID 146600324
2,8-Bis(7-phenylindolo[2,3-b]carbazol-5-yl)-[1]benzothiolo[2,3-b]pyrazine
CID 146600340
5-[4-[4-[4-([1]Benzothiolo[3,2-c]carbazol-5-yl)phenyl]-5,5-dimethylcyclopenta-1,3-dien-1-yl]phenyl]-10-[4-[24-[6-[5,5-dimethyl-4-[6-(9-phenyl-9,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-3-pyridinyl]cyclopenta-1,3-dien-1-yl]-3-pyridinyl]-9,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 147155997
4-Naphthalen-1-yl-6-[9-[11-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)indolo[3,2-b]carbazol-5-yl]phenanthren-3-yl]-2-(5-pyridin-2-ylindolo[3,2-b]carbazol-11-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 147683100
4-Naphthalen-1-yl-7-[4-[10-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-21-yl]fluoranthen-7-yl]-2-(5-pyridin-3-ylindolo[3,2-b]carbazol-11-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 148942686
2-[2-(4,6-Diphenyl-1,3,5-triazin-2-yl)-3,4,5,6-tetrakis(pyrido[3,2-b]indol-5-yl)phenyl]-1,3-benzothiazole
CID 150627061
2-[3-[3-[3-[3-[3-[3-[1-(1-Phenylbenzimidazol-2-yl)pyrazol-3-yl]pyrazol-1-yl]phenyl]phenyl]phenyl]-9,9'-spirobi[fluorene]-2'-yl]phenyl]-5-pyrazol-1-yl-1,3-thiazole
CID 154469376
6-[3-[5,7-Bis([1]benzothiolo[2,3-c]pyridin-1-yl)-6-phenylindolo[2,3-b]carbazol-1-yl]carbazol-9-yl]-1-(1-carbazol-9-ylcarbazol-9-yl)-[1]benzothiolo[2,3-c]pyridine
CID 154931814

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-5-[4-[12-[4-[9-[4-[5-[4-[5-(4-tert-butylphenyl)-1,3-thiazol-2-yl]phenyl]-4,11-dideuterioindolo[3,2-c]carbazol-12-yl]phenyl]fluoren-9-yl]phenyl]-4,11-dideuterioindolo[3,2-c]carbazol-5-yl]phenyl]-1,3,4-thiadiazole;7,22-dideuterio-24-[2'-(7,22-dideuterio-9-naphthalen-2-yl-9,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-9,9'-spirobi[fluorene]-3-yl]-9-naphthalen-2-yl-9,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;4-(2,4,6,9,11-pentadeuterio-5-pyrazin-2-ylindolo[3,2-c]carbazol-12-yl)-N,N-bis[4-(2,4,6,9,11-pentadeuterio-5-pyrazin-2-ylindolo[3,2-c]carbazol-12-yl)phenyl]aniline?
The IUPAC name of 2-(4-tert-butylphenyl)-5-[4-[12-[4-[9-[4-[5-[4-[5-(4-tert-butylphenyl)-1,3-thiazol-2-yl]phenyl]-4,11-dideuterioindolo[3,2-c]carbazol-12-yl]phenyl]fluoren-9-yl]phenyl]-4,11-dideuterioindolo[3,2-c]carbazol-5-yl]phenyl]-1,3,4-thiadiazole;7,22-dideuterio-24-[2'-(7,22-dideuterio-9-naphthalen-2-yl-9,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-9,9'-spirobi[fluorene]-3-yl]-9-naphthalen-2-yl-9,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;4-(2,4,6,9,11-pentadeuterio-5-pyrazin-2-ylindolo[3,2-c]carbazol-12-yl)-N,N-bis[4-(2,4,6,9,11-pentadeuterio-5-pyrazin-2-ylindolo[3,2-c]carbazol-12-yl)phenyl]aniline (CID 157142755) is 2-(4-tert-butylphenyl)-5-[4-[12-[4-[9-[4-[5-[4-[5-(4-tert-butylphenyl)-1,3-thiazol-2-yl]phenyl]-4,11-dideuterioindolo[3,2-c]carbazol-12-yl]phenyl]fluoren-9-yl]phenyl]-4,11-dideuterioindolo[3,2-c]carbazol-5-yl]phenyl]-1,3,4-thiadiazole;7,22-dideuterio-24-[2'-(7,22-dideuterio-9-naphthalen-2-yl-9,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-9,9'-spirobi[fluorene]-3-yl]-9-naphthalen-2-yl-9,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;4-(2,4,6,9,11-pentadeuterio-5-pyrazin-2-ylindolo[3,2-c]carbazol-12-yl)-N,N-bis[4-(2,4,6,9,11-pentadeuterio-5-pyrazin-2-ylindolo[3,2-c]carbazol-12-yl)phenyl]aniline.
What is the SMILES notation for 2-(4-tert-butylphenyl)-5-[4-[12-[4-[9-[4-[5-[4-[5-(4-tert-butylphenyl)-1,3-thiazol-2-yl]phenyl]-4,11-dideuterioindolo[3,2-c]carbazol-12-yl]phenyl]fluoren-9-yl]phenyl]-4,11-dideuterioindolo[3,2-c]carbazol-5-yl]phenyl]-1,3,4-thiadiazole;7,22-dideuterio-24-[2'-(7,22-dideuterio-9-naphthalen-2-yl-9,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-9,9'-spirobi[fluorene]-3-yl]-9-naphthalen-2-yl-9,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;4-(2,4,6,9,11-pentadeuterio-5-pyrazin-2-ylindolo[3,2-c]carbazol-12-yl)-N,N-bis[4-(2,4,6,9,11-pentadeuterio-5-pyrazin-2-ylindolo[3,2-c]carbazol-12-yl)phenyl]aniline?
The canonical SMILES for 2-(4-tert-butylphenyl)-5-[4-[12-[4-[9-[4-[5-[4-[5-(4-tert-butylphenyl)-1,3-thiazol-2-yl]phenyl]-4,11-dideuterioindolo[3,2-c]carbazol-12-yl]phenyl]fluoren-9-yl]phenyl]-4,11-dideuterioindolo[3,2-c]carbazol-5-yl]phenyl]-1,3,4-thiadiazole;7,22-dideuterio-24-[2'-(7,22-dideuterio-9-naphthalen-2-yl-9,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-9,9'-spirobi[fluorene]-3-yl]-9-naphthalen-2-yl-9,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;4-(2,4,6,9,11-pentadeuterio-5-pyrazin-2-ylindolo[3,2-c]carbazol-12-yl)-N,N-bis[4-(2,4,6,9,11-pentadeuterio-5-pyrazin-2-ylindolo[3,2-c]carbazol-12-yl)phenyl]aniline is [2H]c1cc([2H])c2c(c1)c1c(c([2H])cc3c4cc([2H])cc([2H])c4n(-c4ccc(N(c5ccc(-n6c7c([2H])cc([2H])cc7c7cc([2H])c8c(c9cc([2H])cc([2H])c9n8-c8cnccn8)c76)cc5)c5ccc(-n6c7c([2H])cc([2H])cc7c7cc([2H])c8c(c9cc([2H])cc([2H])c9n8-c8cnccn8)c76)cc5)cc4)c31)n2-c1cnccn1.[2H]c1cccc2c3c(c4ccccc4c4c5cccc([2H])c5n(-c5ccc6c(c5)-c5ccccc5C65c6ccccc6-c6ccc(-n7c8c([2H])cccc8c8c9ccccc9c9c(c%10cccc([2H])c%10n9-c9ccc%10ccccc%10c9)c87)cc65)c43)n(-c3ccc4ccccc4c3)c12.[2H]c1cccc2c3c(ccc4c5cccc([2H])c5n(-c5ccc(C6(c7ccc(-n8c9c([2H])cccc9c9ccc%10c(c%11cccc([2H])c%11n%10-c%10ccc(-c%11nnc(-c%12ccc(C(C)(C)C)cc%12)s%11)cc%10)c98)cc7)c7ccccc7-c7ccccc76)cc5)c43)n(-c3ccc(-c4ncc(-c5ccc(C(C)(C)C)cc5)s4)cc3)c12.
What is the InChIKey of 2-(4-tert-butylphenyl)-5-[4-[12-[4-[9-[4-[5-[4-[5-(4-tert-butylphenyl)-1,3-thiazol-2-yl]phenyl]-4,11-dideuterioindolo[3,2-c]carbazol-12-yl]phenyl]fluoren-9-yl]phenyl]-4,11-dideuterioindolo[3,2-c]carbazol-5-yl]phenyl]-1,3,4-thiadiazole;7,22-dideuterio-24-[2'-(7,22-dideuterio-9-naphthalen-2-yl-9,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-9,9'-spirobi[fluorene]-3-yl]-9-naphthalen-2-yl-9,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;4-(2,4,6,9,11-pentadeuterio-5-pyrazin-2-ylindolo[3,2-c]carbazol-12-yl)-N,N-bis[4-(2,4,6,9,11-pentadeuterio-5-pyrazin-2-ylindolo[3,2-c]carbazol-12-yl)phenyl]aniline?
The InChIKey is AKJHKRSVYLYMKE-FIACEHEOSA-N. The full InChI is InChI=1S/C98H71N7S2.C89H52N4.C84H51N13/c1-96(2,3)64-39-31-60(32-40-64)88-59-99-93(106-88)61-35-47-68(48-36-61)102-84-29-17-11-23-78(84)89-86(102)57-55-76-74-21-9-15-27-82(74)104(91(76)89)70-51-43-66(44-52-70)98(80-25-13-7-19-72(80)73-20-8-14-26-81(73)98)67-45-53-71(54-46-67)105-83-28-16-10-22-75(83)77-56-58-87-90(92(77)105)79-24-12-18-30-85(79)103(87)69-49-37-63(38-50-69)95-101-100-94(107-95)62-33-41-65(42-34-62)97(4,5)6;1-3-23-55-49-57(43-41-53(55)21-1)90-79-39-19-13-33-70(79)83-85(90)66-29-7-5-27-64(66)81-68-31-11-17-37-77(68)92(87(81)83)59-46-48-75-72(51-59)62-26-10-16-36-74(62)89(75)73-35-15-9-25-61(73)63-47-45-60(52-76(63)89)93-78-38-18-12-32-69(78)82-65-28-6-8-30-67(65)86-84(88(82)93)71-34-14-20-40-80(71)91(86)58-44-42-54-22-2-4-24-56(54)50-58;1-7-19-67-58(13-1)61-37-40-73-79(64-16-4-10-22-70(64)95(73)76-49-85-43-46-88-76)82(61)92(67)55-31-25-52(26-32-55)91(53-27-33-56(34-28-53)93-68-20-8-2-14-59(68)62-38-41-74-80(83(62)93)65-17-5-11-23-71(65)96(74)77-50-86-44-47-89-77)54-29-35-57(36-30-54)94-69-21-9-3-15-60(69)63-39-42-75-81(84(63)94)66-18-6-12-24-72(66)97(75)78-51-87-45-48-90-78/h7-59H,1-6H3;1-52H;1-51H/i27D,28D,29D,30D;37D,38D,39D,40D;1D,2D,3D,4D,5D,6D,19D,20D,21D,22D,23D,24D,40D,41D,42D.
What are the key properties of 2-(4-tert-butylphenyl)-5-[4-[12-[4-[9-[4-[5-[4-[5-(4-tert-butylphenyl)-1,3-thiazol-2-yl]phenyl]-4,11-dideuterioindolo[3,2-c]carbazol-12-yl]phenyl]fluoren-9-yl]phenyl]-4,11-dideuterioindolo[3,2-c]carbazol-5-yl]phenyl]-1,3,4-thiadiazole;7,22-dideuterio-24-[2'-(7,22-dideuterio-9-naphthalen-2-yl-9,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-9,9'-spirobi[fluorene]-3-yl]-9-naphthalen-2-yl-9,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;4-(2,4,6,9,11-pentadeuterio-5-pyrazin-2-ylindolo[3,2-c]carbazol-12-yl)-N,N-bis[4-(2,4,6,9,11-pentadeuterio-5-pyrazin-2-ylindolo[3,2-c]carbazol-12-yl)phenyl]aniline?
2-(4-tert-butylphenyl)-5-[4-[12-[4-[9-[4-[5-[4-[5-(4-tert-butylphenyl)-1,3-thiazol-2-yl]phenyl]-4,11-dideuterioindolo[3,2-c]carbazol-12-yl]phenyl]fluoren-9-yl]phenyl]-4,11-dideuterioindolo[3,2-c]carbazol-5-yl]phenyl]-1,3,4-thiadiazole;7,22-dideuterio-24-[2'-(7,22-dideuterio-9-naphthalen-2-yl-9,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-9,9'-spirobi[fluorene]-3-yl]-9-naphthalen-2-yl-9,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;4-(2,4,6,9,11-pentadeuterio-5-pyrazin-2-ylindolo[3,2-c]carbazol-12-yl)-N,N-bis[4-(2,4,6,9,11-pentadeuterio-5-pyrazin-2-ylindolo[3,2-c]carbazol-12-yl)phenyl]aniline has a molecular weight of 3853.82 g/mol, XLogP of 69.15, 23 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-5-[4-[12-[4-[9-[4-[5-[4-[5-(4-tert-butylphenyl)-1,3-thiazol-2-yl]phenyl]-4,11-dideuterioindolo[3,2-c]carbazol-12-yl]phenyl]fluoren-9-yl]phenyl]-4,11-dideuterioindolo[3,2-c]carbazol-5-yl]phenyl]-1,3,4-thiadiazole;7,22-dideuterio-24-[2'-(7,22-dideuterio-9-naphthalen-2-yl-9,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-9,9'-spirobi[fluorene]-3-yl]-9-naphthalen-2-yl-9,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;4-(2,4,6,9,11-pentadeuterio-5-pyrazin-2-ylindolo[3,2-c]carbazol-12-yl)-N,N-bis[4-(2,4,6,9,11-pentadeuterio-5-pyrazin-2-ylindolo[3,2-c]carbazol-12-yl)phenyl]aniline is sourced from PubChem (CID 157142755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).