CID 158203348

C472H372Al2N20O3 — CID 158203348

IUPAC—
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2c3ccccc3c(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)c3ccccc23)cc1.CC1(C)c2ccccc2-c2cc(N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3c4ccccc4c(N(c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4ccccc34)ccc21.Cc1ccc(N(c2ccc(C)cc2)c2c3ccccc3c(N(c3ccc(C)cc3)c3ccc(C)cc3)c3cc(-c4ccccc4)ccc23)cc1.Cc1ccc(N(c2ccc(C)cc2)c2c3ccccc3c(N(c3ccc(C)cc3)c3ccc(C)cc3)c3ccccc23)cc1.Cc1ccc2cccc(O[Al]O[Al]Oc3cccc4ccc(C)nc34)c2n1.c1ccc(-c2ccc3c(N(c4ccc5ccccc5c4)c4ccc5ccccc5c4)c4ccccc4c(N(c4ccc5ccccc5c4)c4ccc5ccccc5c4)c3c2)cc1.c1ccc(-c2ccc3c(N(c4ccccc4)c4ccccc4)c4ccccc4c(N(c4ccccc4)c4ccccc4)c3c2)cc1.c1ccc(N(c2ccccc2)c2c3ccccc3c(N(c3ccccc3)c3ccccc3)c3ccccc23)cc1.c1ccc2c(-n3c4ccccc4c4ccccc43)c3ccccc3c(-n3c4ccccc4c4ccccc43)c2c1.c1ccc2cc(N(c3ccc4ccccc4c3)c3c4ccccc4c(N(c4ccc5ccccc5c4)c4ccc5ccccc5c4)c4ccccc34)ccc2c1
InChIInChI=1S/C74H60N2.C60H40N2.C54H36N2.C54H60N2.C48H40N2.C44H32N2.C42H36N2.C38H24N2.C38H28N2.2C10H9NO.2Al.O/c1-71(2)64-32-20-16-24-52(64)60-41-45(36-40-65(60)71)75(46-33-37-53-49-21-13-17-29-61(49)72(3,4)66(53)42-46)69-56-25-9-11-27-58(56)70(59-28-12-10-26-57(59)69)76(47-34-38-54-50-22-14-18-30-62(50)73(5,6)67(54)43-47)48-35-39-55-51-23-15-19-31-63(51)74(7,8)68(55)44-48;1-2-14-41(15-3-1)50-30-35-57-58(40-50)60(62(53-33-28-44-18-6-10-22-48(44)38-53)54-34-29-45-19-7-11-23-49(45)39-54)56-25-13-12-24-55(56)59(57)61(51-31-26-42-16-4-8-20-46(42)36-51)52-32-27-43-17-5-9-21-47(43)37-52;1-5-17-41-33-45(29-25-37(41)13-1)55(46-30-26-38-14-2-6-18-42(38)34-46)53-49-21-9-11-23-51(49)54(52-24-12-10-22-50(52)53)56(47-31-27-39-15-3-7-19-43(39)35-47)48-32-28-40-16-4-8-20-44(40)36-48;1-51(2,3)37-21-29-41(30-22-37)55(42-31-23-38(24-32-42)52(4,5)6)49-45-17-13-15-19-47(45)50(48-20-16-14-18-46(48)49)56(43-33-25-39(26-34-43)53(7,8)9)44-35-27-40(28-36-44)54(10,11)12;1-33-14-23-39(24-15-33)49(40-25-16-34(2)17-26-40)47-43-12-8-9-13-44(43)48(46-32-38(22-31-45(46)47)37-10-6-5-7-11-37)50(41-27-18-35(3)19-28-41)42-29-20-36(4)21-30-42;1-6-18-33(19-7-1)34-30-31-41-42(32-34)44(46(37-24-12-4-13-25-37)38-26-14-5-15-27-38)40-29-17-16-28-39(40)43(41)45(35-20-8-2-9-21-35)36-22-10-3-11-23-36;1-29-13-21-33(22-14-29)43(34-23-15-30(2)16-24-34)41-37-9-5-7-11-39(37)42(40-12-8-6-10-38(40)41)44(35-25-17-31(3)18-26-35)36-27-19-32(4)20-28-36;1-2-18-30-29(17-1)37(39-33-21-9-5-13-25(33)26-14-6-10-22-34(26)39)31-19-3-4-20-32(31)38(30)40-35-23-11-7-15-27(35)28-16-8-12-24-36(28)40;1-5-17-29(18-6-1)39(30-19-7-2-8-20-30)37-33-25-13-15-27-35(33)38(36-28-16-14-26-34(36)37)40(31-21-9-3-10-22-31)32-23-11-4-12-24-32;2*1-7-5-6-8-3-2-4-9(12)10(8)11-7;;;/h9-44H,1-8H3;1-40H;1-36H;13-36H,1-12H3;5-32H,1-4H3;1-32H;5-28H,1-4H3;1-24H;1-28H;2*2-6,12H,1H3;;;/q;;;;;;;;;;;2*+1;/p-2
InChIKeyGBEXNUVSEJXLPC-UHFFFAOYSA-L
MW6426.27 g/mol
LogP132.70
Rot. Bonds59

About CID 158203348

CID 158203348 (PubChem CID 158203348) has the molecular formula C472H372Al2N20O3 and a molecular weight of 6426.27 g/mol.

Molecular Properties

Compound NameCID 158203348
PubChem CID158203348
Molecular FormulaC472H372Al2N20O3
Molecular Weight6426.27 g/mol
Exact Mass6420.92
IUPAC Name—
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2c3ccccc3c(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)c3ccccc23)cc1.CC1(C)c2ccccc2-c2cc(N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3c4ccccc4c(N(c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4ccccc34)ccc21.Cc1ccc(N(c2ccc(C)cc2)c2c3ccccc3c(N(c3ccc(C)cc3)c3ccc(C)cc3)c3cc(-c4ccccc4)ccc23)cc1.Cc1ccc(N(c2ccc(C)cc2)c2c3ccccc3c(N(c3ccc(C)cc3)c3ccc(C)cc3)c3ccccc23)cc1.Cc1ccc2cccc(O[Al]O[Al]Oc3cccc4ccc(C)nc34)c2n1.c1ccc(-c2ccc3c(N(c4ccc5ccccc5c4)c4ccc5ccccc5c4)c4ccccc4c(N(c4ccc5ccccc5c4)c4ccc5ccccc5c4)c3c2)cc1.c1ccc(-c2ccc3c(N(c4ccccc4)c4ccccc4)c4ccccc4c(N(c4ccccc4)c4ccccc4)c3c2)cc1.c1ccc(N(c2ccccc2)c2c3ccccc3c(N(c3ccccc3)c3ccccc3)c3ccccc23)cc1.c1ccc2c(-n3c4ccccc4c4ccccc43)c3ccccc3c(-n3c4ccccc4c4ccccc43)c2c1.c1ccc2cc(N(c3ccc4ccccc4c3)c3c4ccccc4c(N(c4ccc5ccccc5c4)c4ccc5ccccc5c4)c4ccccc34)ccc2c1
InChIInChI=1S/C74H60N2.C60H40N2.C54H36N2.C54H60N2.C48H40N2.C44H32N2.C42H36N2.C38H24N2.C38H28N2.2C10H9NO.2Al.O/c1-71(2)64-32-20-16-24-52(64)60-41-45(36-40-65(60)71)75(46-33-37-53-49-21-13-17-29-61(49)72(3,4)66(53)42-46)69-56-25-9-11-27-58(56)70(59-28-12-10-26-57(59)69)76(47-34-38-54-50-22-14-18-30-62(50)73(5,6)67(54)43-47)48-35-39-55-51-23-15-19-31-63(51)74(7,8)68(55)44-48;1-2-14-41(15-3-1)50-30-35-57-58(40-50)60(62(53-33-28-44-18-6-10-22-48(44)38-53)54-34-29-45-19-7-11-23-49(45)39-54)56-25-13-12-24-55(56)59(57)61(51-31-26-42-16-4-8-20-46(42)36-51)52-32-27-43-17-5-9-21-47(43)37-52;1-5-17-41-33-45(29-25-37(41)13-1)55(46-30-26-38-14-2-6-18-42(38)34-46)53-49-21-9-11-23-51(49)54(52-24-12-10-22-50(52)53)56(47-31-27-39-15-3-7-19-43(39)35-47)48-32-28-40-16-4-8-20-44(40)36-48;1-51(2,3)37-21-29-41(30-22-37)55(42-31-23-38(24-32-42)52(4,5)6)49-45-17-13-15-19-47(45)50(48-20-16-14-18-46(48)49)56(43-33-25-39(26-34-43)53(7,8)9)44-35-27-40(28-36-44)54(10,11)12;1-33-14-23-39(24-15-33)49(40-25-16-34(2)17-26-40)47-43-12-8-9-13-44(43)48(46-32-38(22-31-45(46)47)37-10-6-5-7-11-37)50(41-27-18-35(3)19-28-41)42-29-20-36(4)21-30-42;1-6-18-33(19-7-1)34-30-31-41-42(32-34)44(46(37-24-12-4-13-25-37)38-26-14-5-15-27-38)40-29-17-16-28-39(40)43(41)45(35-20-8-2-9-21-35)36-22-10-3-11-23-36;1-29-13-21-33(22-14-29)43(34-23-15-30(2)16-24-34)41-37-9-5-7-11-39(37)42(40-12-8-6-10-38(40)41)44(35-25-17-31(3)18-26-35)36-27-19-32(4)20-28-36;1-2-18-30-29(17-1)37(39-33-21-9-5-13-25(33)26-14-6-10-22-34(26)39)31-19-3-4-20-32(31)38(30)40-35-23-11-7-15-27(35)28-16-8-12-24-36(28)40;1-5-17-29(18-6-1)39(30-19-7-2-8-20-30)37-33-25-13-15-27-35(33)38(36-28-16-14-26-34(36)37)40(31-21-9-3-10-22-31)32-23-11-4-12-24-32;2*1-7-5-6-8-3-2-4-9(12)10(8)11-7;;;/h9-44H,1-8H3;1-40H;1-36H;13-36H,1-12H3;5-32H,1-4H3;1-32H;5-28H,1-4H3;1-24H;1-28H;2*2-6,12H,1H3;;;/q;;;;;;;;;;;2*+1;/p-2
InChIKeyGBEXNUVSEJXLPC-UHFFFAOYSA-L
XLogP132.70
TPSA115.17 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds59
Heavy Atoms497
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5006426.27
LogP ≤ 5132.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

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Related Compounds

9-(10-carbazol-9-yl-2,6-diphenylanthracen-9-yl)carbazole;2,6-dinaphthalen-2-yl-9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine;9-N,9-N,10-N,10-N-tetrakis(4-tert-butylphenyl)-2,6-diphenylanthracene-9,10-diamine;9-N,9-N,10-N,10-N-tetrakis(4-methylphenyl)-2,6-diphenylanthracene-9,10-diamine;9-N,9-N,10-N,10-N-tetranaphthalen-2-yl-2,6-diphenylanthracene-9,10-diamine;9-N,10-N,10-N-tris(9,9-dimethylfluoren-2-yl)-9-N-(9,9-dimethylfluoren-3-yl)-2,6-diphenylanthracene-9,10-diamine
CID 160922857
9-(10-carbazol-9-ylanthracen-9-yl)carbazole;9-(10-carbazol-9-yl-2,6-diphenylanthracen-9-yl)carbazole;9-N,9-N,10-N,10-N-tetrakis(4-tert-butylphenyl)anthracene-9,10-diamine;9-N,9-N,10-N,10-N-tetrakis(4-methylphenyl)-2,6-diphenylanthracene-9,10-diamine;9-N,9-N,10-N,10-N-tetrakis(4-methylphenyl)-2-phenylanthracene-9,10-diamine;9-N,9-N,10-N,10-N-tetranaphthalen-2-yl-2,6-diphenylanthracene-9,10-diamine;9-N,10-N,10-N-tris(9,9-dimethylfluoren-2-yl)-9-N-(9,9-dimethylfluoren-3-yl)anthracene-9,10-diamine;9-N,10-N,10-N-tris(9,9-dimethylfluoren-2-yl)-9-N-(9,9-dimethylfluoren-3-yl)-2,6-diphenylanthracene-9,10-diamine
CID 157475577
9-(10-carbazol-9-yl-2-phenylanthracen-9-yl)carbazole;9,9-dimethyl-N,N-diphenyl-7-[2-[4-(N-phenylanilino)phenyl]ethynyl]fluoren-2-amine;9-N,9-N,10-N,10-N,2,6-hexakis-phenylanthracene-9,10-diamine;2-methyl-9-N,9-N,10-N,10-N-tetrakis(4-methylphenyl)-7-phenylanthracene-9,10-diamine;9-N,9-N,10-N,10-N-tetrakis(4-tert-butylphenyl)-2-methyl-7-phenylanthracene-9,10-diamine;9-N,9-N,10-N,10-N-tetranaphthalen-2-yl-2,6-diphenylanthracene-9,10-diamine;9-N,9-N,10-N-tris(9,9-dimethylfluoren-2-yl)-10-N-(9,9-dimethylfluoren-3-yl)-2-phenylanthracene-9,10-diamine
CID 161162896
9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-tritylphenyl)fluoren-2-amine;3-naphthalen-2-yl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-tritylphenyl)aniline;N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-tritylphenyl)naphthalen-2-amine
CID 161349571
10-N,10-N-bis[3-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-9-N-naphthalen-2-yl-9-N-phenylanthracene-9,10-diamine
CID 138667147
9,9-dimethyl-N-naphthalen-2-yl-N-[3-[3-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]phenyl]fluoren-2-amine
CID 90393480
10-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]-N-(4-methylphenyl)-N-naphthalen-2-ylanthracen-9-amine
CID 59221590
N-(9,9-dimethylfluoren-2-yl)-10-[4-(4-methyl-N-naphthalen-2-ylanilino)phenyl]-N-phenylanthracen-9-amine
CID 59221508
1-N,6-N-bis(4-tert-butylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;2-N-[9-(9,9-dimethylfluoren-2-yl)carbazol-2-yl]-2-N,6-N-diphenyl-6-N-(9-phenylcarbazol-2-yl)naphthalene-2,6-diamine;N,N-diphenyl-4-[4-(N-phenylanilino)naphthalen-1-yl]naphthalen-1-amine;N,N-diphenyl-6-[4-(N-phenylanilino)phenyl]naphthalen-2-amine
CID 159581184
9,9-dimethyl-N-naphthalen-2-yl-N-[3-(9-phenylcarbazol-2-yl)phenyl]fluoren-2-amine
CID 129085046
7-[5-[7-[bis(9,9-dimethylfluoren-2-yl)amino]-9,9-dimethylfluoren-2-yl]benzo[c]phenanthren-8-yl]-N,N-bis(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine;N-(4-tert-butylphenyl)-6-[5-[6-(N-(4-tert-butylphenyl)anilino)naphthalen-2-yl]benzo[c]phenanthren-8-yl]-N-phenylnaphthalen-2-amine;N-(4-methylphenyl)-6-[5-[6-(N-(4-methylphenyl)anilino)naphthalen-2-yl]benzo[c]phenanthren-8-yl]-N-phenylnaphthalen-2-amine;N-phenyl-N-(4-phenylphenyl)-6-[5-[6-(N-(4-phenylphenyl)anilino)naphthalen-2-yl]benzo[c]phenanthren-8-yl]naphthalen-2-amine
CID 159226758
N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-N-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]fluoren-2-amine;9,9-dimethyl-N-[4-[4-(9-naphthalen-2-ylcarbazol-3-yl)phenyl]phenyl]-N-(4-phenylphenyl)fluoren-2-amine;9,9-dimethyl-N-naphthalen-2-yl-N-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]fluoren-2-amine
CID 161470218

Frequently Asked Questions

What is the IUPAC name of CID 158203348?
The IUPAC name of CID 158203348 (CID 158203348) is not available.
What is the SMILES notation for CID 158203348?
The canonical SMILES for CID 158203348 is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2c3ccccc3c(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)c3ccccc23)cc1.CC1(C)c2ccccc2-c2cc(N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3c4ccccc4c(N(c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4ccccc34)ccc21.Cc1ccc(N(c2ccc(C)cc2)c2c3ccccc3c(N(c3ccc(C)cc3)c3ccc(C)cc3)c3cc(-c4ccccc4)ccc23)cc1.Cc1ccc(N(c2ccc(C)cc2)c2c3ccccc3c(N(c3ccc(C)cc3)c3ccc(C)cc3)c3ccccc23)cc1.Cc1ccc2cccc(O[Al]O[Al]Oc3cccc4ccc(C)nc34)c2n1.c1ccc(-c2ccc3c(N(c4ccc5ccccc5c4)c4ccc5ccccc5c4)c4ccccc4c(N(c4ccc5ccccc5c4)c4ccc5ccccc5c4)c3c2)cc1.c1ccc(-c2ccc3c(N(c4ccccc4)c4ccccc4)c4ccccc4c(N(c4ccccc4)c4ccccc4)c3c2)cc1.c1ccc(N(c2ccccc2)c2c3ccccc3c(N(c3ccccc3)c3ccccc3)c3ccccc23)cc1.c1ccc2c(-n3c4ccccc4c4ccccc43)c3ccccc3c(-n3c4ccccc4c4ccccc43)c2c1.c1ccc2cc(N(c3ccc4ccccc4c3)c3c4ccccc4c(N(c4ccc5ccccc5c4)c4ccc5ccccc5c4)c4ccccc34)ccc2c1.
What is the InChIKey of CID 158203348?
The InChIKey is GBEXNUVSEJXLPC-UHFFFAOYSA-L. The full InChI is InChI=1S/C74H60N2.C60H40N2.C54H36N2.C54H60N2.C48H40N2.C44H32N2.C42H36N2.C38H24N2.C38H28N2.2C10H9NO.2Al.O/c1-71(2)64-32-20-16-24-52(64)60-41-45(36-40-65(60)71)75(46-33-37-53-49-21-13-17-29-61(49)72(3,4)66(53)42-46)69-56-25-9-11-27-58(56)70(59-28-12-10-26-57(59)69)76(47-34-38-54-50-22-14-18-30-62(50)73(5,6)67(54)43-47)48-35-39-55-51-23-15-19-31-63(51)74(7,8)68(55)44-48;1-2-14-41(15-3-1)50-30-35-57-58(40-50)60(62(53-33-28-44-18-6-10-22-48(44)38-53)54-34-29-45-19-7-11-23-49(45)39-54)56-25-13-12-24-55(56)59(57)61(51-31-26-42-16-4-8-20-46(42)36-51)52-32-27-43-17-5-9-21-47(43)37-52;1-5-17-41-33-45(29-25-37(41)13-1)55(46-30-26-38-14-2-6-18-42(38)34-46)53-49-21-9-11-23-51(49)54(52-24-12-10-22-50(52)53)56(47-31-27-39-15-3-7-19-43(39)35-47)48-32-28-40-16-4-8-20-44(40)36-48;1-51(2,3)37-21-29-41(30-22-37)55(42-31-23-38(24-32-42)52(4,5)6)49-45-17-13-15-19-47(45)50(48-20-16-14-18-46(48)49)56(43-33-25-39(26-34-43)53(7,8)9)44-35-27-40(28-36-44)54(10,11)12;1-33-14-23-39(24-15-33)49(40-25-16-34(2)17-26-40)47-43-12-8-9-13-44(43)48(46-32-38(22-31-45(46)47)37-10-6-5-7-11-37)50(41-27-18-35(3)19-28-41)42-29-20-36(4)21-30-42;1-6-18-33(19-7-1)34-30-31-41-42(32-34)44(46(37-24-12-4-13-25-37)38-26-14-5-15-27-38)40-29-17-16-28-39(40)43(41)45(35-20-8-2-9-21-35)36-22-10-3-11-23-36;1-29-13-21-33(22-14-29)43(34-23-15-30(2)16-24-34)41-37-9-5-7-11-39(37)42(40-12-8-6-10-38(40)41)44(35-25-17-31(3)18-26-35)36-27-19-32(4)20-28-36;1-2-18-30-29(17-1)37(39-33-21-9-5-13-25(33)26-14-6-10-22-34(26)39)31-19-3-4-20-32(31)38(30)40-35-23-11-7-15-27(35)28-16-8-12-24-36(28)40;1-5-17-29(18-6-1)39(30-19-7-2-8-20-30)37-33-25-13-15-27-35(33)38(36-28-16-14-26-34(36)37)40(31-21-9-3-10-22-31)32-23-11-4-12-24-32;2*1-7-5-6-8-3-2-4-9(12)10(8)11-7;;;/h9-44H,1-8H3;1-40H;1-36H;13-36H,1-12H3;5-32H,1-4H3;1-32H;5-28H,1-4H3;1-24H;1-28H;2*2-6,12H,1H3;;;/q;;;;;;;;;;;2*+1;/p-2.
What are the key properties of CID 158203348?
CID 158203348 has a molecular weight of 6426.27 g/mol, XLogP of 132.70, 59 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158203348 is sourced from PubChem (CID 158203348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).