10-tert-butyl-11-[5-tert-butyl-4-(7-carbazol-9-yltetraphenylen-2-yl)pyrimidin-2-yl]-3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14,16,18,20,22-dodecaene;10-[2-tert-butyl-3-(7-carbazol-9-yltetraphenylen-2-yl)phenyl]-3,24-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2(7),3,5,8(13),9,11,14,16,18,21,23-dodecaene;11-carbazol-9-yl-6-[3-tetraphenylen-2-yl-2-(trideuteriomethyl)phenyl]tetraphenylene-2-carbonitrile;2-[7-carbazol-9-yl-1-(trideuteriomethyl)tetraphenylen-2-yl]-6-[12-(trideuteriomethyl)-3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8(13),9,11,14,16,18,20,22-dodecaen-11-yl]benzonitrile

C275H186N12 — CID 161336954

IUPAC10-tert-butyl-11-[5-tert-butyl-4-(7-carbazol-9-yltetraphenylen-2-yl)pyrimidin-2-yl]-3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14,16,18,20,22-dodecaene;10-[2-tert-butyl-3-(7-carbazol-9-yltetraphenylen-2-yl)phenyl]-3,24-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2(7),3,5,8(13),9,11,14,16,18,21,23-dodecaene;11-carbazol-9-yl-6-[3-tetraphenylen-2-yl-2-(trideuteriomethyl)phenyl]tetraphenylene-2-carbonitrile;2-[7-carbazol-9-yl-1-(trideuteriomethyl)tetraphenylen-2-yl]-6-[12-(trideuteriomethyl)-3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8(13),9,11,14,16,18,20,22-dodecaen-11-yl]benzonitrile
SMILESCC(C)(C)c1c(-c2ccc3c(c2)-c2ccccc2-c2ccccc2-c2cc(-n4c5ccccc5c5ccccc54)ccc2-3)cccc1-c1ccc2c(c1)-c1cccnc1-c1ncccc1-c1ccccc1-2.CC(C)(C)c1cc2c(cc1-c1ncc(C(C)(C)C)c(-c3ccc4c(c3)-c3ccccc3-c3ccccc3-c3cc(-n5c6ccccc6c6ccccc65)ccc3-4)n1)-c1ccccc1-c1ccccc1-c1ncccc1-2.[2H]C([2H])([2H])c1c(-c2ccc3c(c2)-c2ccccc2-c2ccccc2-c2ccccc2-3)cccc1-c1ccc2c(c1)-c1ccc(C#N)cc1-c1ccccc1-c1cc(-n3c4ccccc4c4ccccc43)ccc1-2.[2H]C([2H])([2H])c1c(-c2cccc(-c3ccc4c(c3C([2H])([2H])[2H])-c3ccccc3-c3ccccc3-c3ncccc3-4)c2C#N)ccc2c1-c1ccccc1-c1ccccc1-c1cc(-n3c4ccccc4c4ccccc43)ccc1-2
InChIInChI=1S/C71H54N4.C68H47N3.C68H43N3.C68H42N2/c1-70(2,3)63-41-61-57-30-19-37-72-68(57)56-29-14-13-23-48(56)47-22-9-12-26-51(47)60(61)40-62(63)69-73-42-64(71(4,5)6)67(74-69)43-33-35-52-53-36-34-44(75-65-31-17-15-27-54(65)55-28-16-18-32-66(55)75)39-59(53)50-25-11-8-21-46(50)45-20-7-10-24-49(45)58(52)38-43;1-68(2,3)65-45(25-14-26-46(65)43-31-34-53-49-19-4-7-20-50(49)58-27-15-37-69-66(58)67-59(61(53)40-43)28-16-38-70-67)42-32-35-54-55-36-33-44(71-63-29-12-10-23-56(63)57-24-11-13-30-64(57)71)41-62(55)52-22-9-6-18-48(52)47-17-5-8-21-51(47)60(54)39-42;1-41-44(46-27-15-28-47(63(46)40-69)45-35-37-59-61-29-16-38-70-68(61)60-26-10-7-20-51(60)50-19-6-9-25-57(50)67(59)42(45)2)34-36-58-53-33-32-43(71-64-30-13-11-22-54(64)55-23-12-14-31-65(55)71)39-62(53)52-21-4-3-17-48(52)49-18-5-8-24-56(49)66(41)58;1-42-47(44-30-34-57-53-19-5-4-17-51(53)49-15-2-3-16-50(49)52-18-6-7-20-54(52)64(57)38-44)25-14-26-48(42)45-31-35-58-59-36-32-46(70-67-27-12-10-23-61(67)62-24-11-13-28-68(62)70)40-66(59)56-22-9-8-21-55(56)63-37-43(41-69)29-33-60(63)65(58)39-45/h7-42H,1-6H3;4-41H,1-3H3;3-39H,1-2H3;2-40H,1H3/b46-45-,48-47-,53-52-,58-49-,59-50-,60-51-,61-57-,68-56+;48-47-,53-49-,55-54-,58-50-,60-51-,61-59-,62-52-,67-66-;49-48-,51-50-,58-53-,61-59-,62-52-,66-56-,67-57-,68-60+;51-49-,52-50-,57-53-,59-58-,63-55-,64-54-,65-60-,66-56-/i;;1D3,2D3;1D3
InChIKeyVMDSNGNGHUJBBM-ATUYTLGQSA-N
MW3667.65 g/mol
LogP73.25
Rot. Bonds15

About 10-tert-butyl-11-[5-tert-butyl-4-(7-carbazol-9-yltetraphenylen-2-yl)pyrimidin-2-yl]-3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14,16,18,20,22-dodecaene;10-[2-tert-butyl-3-(7-carbazol-9-yltetraphenylen-2-yl)phenyl]-3,24-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2(7),3,5,8(13),9,11,14,16,18,21,23-dodecaene;11-carbazol-9-yl-6-[3-tetraphenylen-2-yl-2-(trideuteriomethyl)phenyl]tetraphenylene-2-carbonitrile;2-[7-carbazol-9-yl-1-(trideuteriomethyl)tetraphenylen-2-yl]-6-[12-(trideuteriomethyl)-3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8(13),9,11,14,16,18,20,22-dodecaen-11-yl]benzonitrile

10-tert-butyl-11-[5-tert-butyl-4-(7-carbazol-9-yltetraphenylen-2-yl)pyrimidin-2-yl]-3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14,16,18,20,22-dodecaene;10-[2-tert-butyl-3-(7-carbazol-9-yltetraphenylen-2-yl)phenyl]-3,24-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2(7),3,5,8(13),9,11,14,16,18,21,23-dodecaene;11-carbazol-9-yl-6-[3-tetraphenylen-2-yl-2-(trideuteriomethyl)phenyl]tetraphenylene-2-carbonitrile;2-[7-carbazol-9-yl-1-(trideuteriomethyl)tetraphenylen-2-yl]-6-[12-(trideuteriomethyl)-3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8(13),9,11,14,16,18,20,22-dodecaen-11-yl]benzonitrile (PubChem CID 161336954) has the molecular formula C275H186N12 and a molecular weight of 3667.65 g/mol. Its IUPAC name is 10-tert-butyl-11-[5-tert-butyl-4-(7-carbazol-9-yltetraphenylen-2-yl)pyrimidin-2-yl]-3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14,16,18,20,22-dodecaene;10-[2-tert-butyl-3-(7-carbazol-9-yltetraphenylen-2-yl)phenyl]-3,24-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2(7),3,5,8(13),9,11,14,16,18,21,23-dodecaene;11-carbazol-9-yl-6-[3-tetraphenylen-2-yl-2-(trideuteriomethyl)phenyl]tetraphenylene-2-carbonitrile;2-[7-carbazol-9-yl-1-(trideuteriomethyl)tetraphenylen-2-yl]-6-[12-(trideuteriomethyl)-3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8(13),9,11,14,16,18,20,22-dodecaen-11-yl]benzonitrile.

Molecular Properties

Compound Name10-tert-butyl-11-[5-tert-butyl-4-(7-carbazol-9-yltetraphenylen-2-yl)pyrimidin-2-yl]-3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14,16,18,20,22-dodecaene;10-[2-tert-butyl-3-(7-carbazol-9-yltetraphenylen-2-yl)phenyl]-3,24-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2(7),3,5,8(13),9,11,14,16,18,21,23-dodecaene;11-carbazol-9-yl-6-[3-tetraphenylen-2-yl-2-(trideuteriomethyl)phenyl]tetraphenylene-2-carbonitrile;2-[7-carbazol-9-yl-1-(trideuteriomethyl)tetraphenylen-2-yl]-6-[12-(trideuteriomethyl)-3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8(13),9,11,14,16,18,20,22-dodecaen-11-yl]benzonitrile
PubChem CID161336954
Molecular FormulaC275H186N12
Molecular Weight3667.65 g/mol
Exact Mass3664.55
IUPAC Name10-tert-butyl-11-[5-tert-butyl-4-(7-carbazol-9-yltetraphenylen-2-yl)pyrimidin-2-yl]-3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14,16,18,20,22-dodecaene;10-[2-tert-butyl-3-(7-carbazol-9-yltetraphenylen-2-yl)phenyl]-3,24-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2(7),3,5,8(13),9,11,14,16,18,21,23-dodecaene;11-carbazol-9-yl-6-[3-tetraphenylen-2-yl-2-(trideuteriomethyl)phenyl]tetraphenylene-2-carbonitrile;2-[7-carbazol-9-yl-1-(trideuteriomethyl)tetraphenylen-2-yl]-6-[12-(trideuteriomethyl)-3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8(13),9,11,14,16,18,20,22-dodecaen-11-yl]benzonitrile
SMILESCC(C)(C)c1c(-c2ccc3c(c2)-c2ccccc2-c2ccccc2-c2cc(-n4c5ccccc5c5ccccc54)ccc2-3)cccc1-c1ccc2c(c1)-c1cccnc1-c1ncccc1-c1ccccc1-2.CC(C)(C)c1cc2c(cc1-c1ncc(C(C)(C)C)c(-c3ccc4c(c3)-c3ccccc3-c3ccccc3-c3cc(-n5c6ccccc6c6ccccc65)ccc3-4)n1)-c1ccccc1-c1ccccc1-c1ncccc1-2.[2H]C([2H])([2H])c1c(-c2ccc3c(c2)-c2ccccc2-c2ccccc2-c2ccccc2-3)cccc1-c1ccc2c(c1)-c1ccc(C#N)cc1-c1ccccc1-c1cc(-n3c4ccccc4c4ccccc43)ccc1-2.[2H]C([2H])([2H])c1c(-c2cccc(-c3ccc4c(c3C([2H])([2H])[2H])-c3ccccc3-c3ccccc3-c3ncccc3-4)c2C#N)ccc2c1-c1ccccc1-c1ccccc1-c1cc(-n3c4ccccc4c4ccccc43)ccc1-2
InChIInChI=1S/C71H54N4.C68H47N3.C68H43N3.C68H42N2/c1-70(2,3)63-41-61-57-30-19-37-72-68(57)56-29-14-13-23-48(56)47-22-9-12-26-51(47)60(61)40-62(63)69-73-42-64(71(4,5)6)67(74-69)43-33-35-52-53-36-34-44(75-65-31-17-15-27-54(65)55-28-16-18-32-66(55)75)39-59(53)50-25-11-8-21-46(50)45-20-7-10-24-49(45)58(52)38-43;1-68(2,3)65-45(25-14-26-46(65)43-31-34-53-49-19-4-7-20-50(49)58-27-15-37-69-66(58)67-59(61(53)40-43)28-16-38-70-67)42-32-35-54-55-36-33-44(71-63-29-12-10-23-56(63)57-24-11-13-30-64(57)71)41-62(55)52-22-9-6-18-48(52)47-17-5-8-21-51(47)60(54)39-42;1-41-44(46-27-15-28-47(63(46)40-69)45-35-37-59-61-29-16-38-70-68(61)60-26-10-7-20-51(60)50-19-6-9-25-57(50)67(59)42(45)2)34-36-58-53-33-32-43(71-64-30-13-11-22-54(64)55-23-12-14-31-65(55)71)39-62(53)52-21-4-3-17-48(52)49-18-5-8-24-56(49)66(41)58;1-42-47(44-30-34-57-53-19-5-4-17-51(53)49-15-2-3-16-50(49)52-18-6-7-20-54(52)64(57)38-44)25-14-26-48(42)45-31-35-58-59-36-32-46(70-67-27-12-10-23-61(67)62-24-11-13-28-68(62)70)40-66(59)56-22-9-8-21-55(56)63-37-43(41-69)29-33-60(63)65(58)39-45/h7-42H,1-6H3;4-41H,1-3H3;3-39H,1-2H3;2-40H,1H3/b46-45-,48-47-,53-52-,58-49-,59-50-,60-51-,61-57-,68-56+;48-47-,53-49-,55-54-,58-50-,60-51-,61-59-,62-52-,67-66-;49-48-,51-50-,58-53-,61-59-,62-52-,66-56-,67-57-,68-60+;51-49-,52-50-,57-53-,59-58-,63-55-,64-54-,65-60-,66-56-/i;;1D3,2D3;1D3
InChIKeyVMDSNGNGHUJBBM-ATUYTLGQSA-N
XLogP73.25
TPSA144.64 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms287
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003667.65
LogP ≤ 573.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 10-tert-butyl-11-[5-tert-butyl-4-(7-carbazol-9-yltetraphenylen-2-yl)pyrimidin-2-yl]-3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14,16,18,20,22-dodecaene;10-[2-tert-butyl-3-(7-carbazol-9-yltetraphenylen-2-yl)phenyl]-3,24-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2(7),3,5,8(13),9,11,14,16,18,21,23-dodecaene;11-carbazol-9-yl-6-[3-tetraphenylen-2-yl-2-(trideuteriomethyl)phenyl]tetraphenylene-2-carbonitrile;2-[7-carbazol-9-yl-1-(trideuteriomethyl)tetraphenylen-2-yl]-6-[12-(trideuteriomethyl)-3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8(13),9,11,14,16,18,20,22-dodecaen-11-yl]benzonitrile with MolForge

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Related Compounds

11-[6-(7-carbazol-9-yltetraphenylen-2-yl)-2-pyridinyl]-3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8(13),9,11,14,16,18,20,22-dodecaene
CID 140920345
6-[7-[3-(3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8(13),9,11,14,16,18,20,22-dodecaen-11-yl)-2-tert-butylphenyl]tetraphenylen-2-yl]-[1]benzofuro[2,3-b]pyrazine;2-(12-tert-butyl-3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8(13),9,11,14,16,18,20,22-dodecaen-11-yl)-6-(1-tert-butyl-7-dibenzofuran-4-yltetraphenylen-2-yl)benzonitrile;6-[2,4,6-tritert-butyl-3-(7-dibenzofuran-4-yltetraphenylen-2-yl)phenyl]tetraphenylene-2-carbonitrile
CID 157059226
11-[4-(7-carbazol-9-yltetraphenylen-2-yl)-5-(1-deuteriocyclopentyl)pyrimidin-2-yl]-10-(1-deuteriocyclopentyl)-3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14,16,18,20,22-dodecaene
CID 140920463
2-(2-carbazol-9-yl-5-cyanophenyl)-6-(4-carbazol-9-ylphenyl)benzonitrile
CID 155080419
3-[2-[2,6-bis(trifluoromethyl)phenyl]-5-[3-(2-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(2-cyanophenyl)carbazol-9-yl]benzonitrile
CID 138500039
10-pyrido[2,3-b]indol-9-yl-3,24-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2(7),3,5,8(13),9,11,14,16,18,21,23-dodecaene
CID 140920315
9-[4-[3-(2-carbazol-9-yl-4-cyanophenyl)-2-cyanophenyl]phenyl]carbazole-3-carbonitrile
CID 155080699
9-[2-[3-(3-carbazol-9-ylphenyl)-2-cyanophenyl]-4-cyanophenyl]carbazole-3-carbonitrile
CID 155080249
9-[2-(4-carbazol-9-ylphenyl)-5,6-bis(3,6-dicyanocarbazol-9-yl)-4-(9-phenylcarbazol-1-yl)-3-pyridinyl]carbazole-3,6-dicarbonitrile
CID 150022138
10-carbazol-9-yl-21,23-diazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(20),2,4,6,8(13),9,11,14,16,18,21,23,25,27-tetradecaene
CID 134428704
9-[4-[3-(2-carbazol-9-ylphenyl)-2-cyanophenyl]phenyl]carbazole-3-carbonitrile
CID 155079498
4-[3-(2-cyanophenyl)carbazol-9-yl]-3-[5-[3-(2-cyanophenyl)carbazol-9-yl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 155003298

Frequently Asked Questions

What is the IUPAC name of 10-tert-butyl-11-[5-tert-butyl-4-(7-carbazol-9-yltetraphenylen-2-yl)pyrimidin-2-yl]-3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14,16,18,20,22-dodecaene;10-[2-tert-butyl-3-(7-carbazol-9-yltetraphenylen-2-yl)phenyl]-3,24-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2(7),3,5,8(13),9,11,14,16,18,21,23-dodecaene;11-carbazol-9-yl-6-[3-tetraphenylen-2-yl-2-(trideuteriomethyl)phenyl]tetraphenylene-2-carbonitrile;2-[7-carbazol-9-yl-1-(trideuteriomethyl)tetraphenylen-2-yl]-6-[12-(trideuteriomethyl)-3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8(13),9,11,14,16,18,20,22-dodecaen-11-yl]benzonitrile?
The IUPAC name of 10-tert-butyl-11-[5-tert-butyl-4-(7-carbazol-9-yltetraphenylen-2-yl)pyrimidin-2-yl]-3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14,16,18,20,22-dodecaene;10-[2-tert-butyl-3-(7-carbazol-9-yltetraphenylen-2-yl)phenyl]-3,24-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2(7),3,5,8(13),9,11,14,16,18,21,23-dodecaene;11-carbazol-9-yl-6-[3-tetraphenylen-2-yl-2-(trideuteriomethyl)phenyl]tetraphenylene-2-carbonitrile;2-[7-carbazol-9-yl-1-(trideuteriomethyl)tetraphenylen-2-yl]-6-[12-(trideuteriomethyl)-3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8(13),9,11,14,16,18,20,22-dodecaen-11-yl]benzonitrile (CID 161336954) is 10-tert-butyl-11-[5-tert-butyl-4-(7-carbazol-9-yltetraphenylen-2-yl)pyrimidin-2-yl]-3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14,16,18,20,22-dodecaene;10-[2-tert-butyl-3-(7-carbazol-9-yltetraphenylen-2-yl)phenyl]-3,24-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2(7),3,5,8(13),9,11,14,16,18,21,23-dodecaene;11-carbazol-9-yl-6-[3-tetraphenylen-2-yl-2-(trideuteriomethyl)phenyl]tetraphenylene-2-carbonitrile;2-[7-carbazol-9-yl-1-(trideuteriomethyl)tetraphenylen-2-yl]-6-[12-(trideuteriomethyl)-3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8(13),9,11,14,16,18,20,22-dodecaen-11-yl]benzonitrile.
What is the SMILES notation for 10-tert-butyl-11-[5-tert-butyl-4-(7-carbazol-9-yltetraphenylen-2-yl)pyrimidin-2-yl]-3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14,16,18,20,22-dodecaene;10-[2-tert-butyl-3-(7-carbazol-9-yltetraphenylen-2-yl)phenyl]-3,24-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2(7),3,5,8(13),9,11,14,16,18,21,23-dodecaene;11-carbazol-9-yl-6-[3-tetraphenylen-2-yl-2-(trideuteriomethyl)phenyl]tetraphenylene-2-carbonitrile;2-[7-carbazol-9-yl-1-(trideuteriomethyl)tetraphenylen-2-yl]-6-[12-(trideuteriomethyl)-3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8(13),9,11,14,16,18,20,22-dodecaen-11-yl]benzonitrile?
The canonical SMILES for 10-tert-butyl-11-[5-tert-butyl-4-(7-carbazol-9-yltetraphenylen-2-yl)pyrimidin-2-yl]-3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14,16,18,20,22-dodecaene;10-[2-tert-butyl-3-(7-carbazol-9-yltetraphenylen-2-yl)phenyl]-3,24-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2(7),3,5,8(13),9,11,14,16,18,21,23-dodecaene;11-carbazol-9-yl-6-[3-tetraphenylen-2-yl-2-(trideuteriomethyl)phenyl]tetraphenylene-2-carbonitrile;2-[7-carbazol-9-yl-1-(trideuteriomethyl)tetraphenylen-2-yl]-6-[12-(trideuteriomethyl)-3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8(13),9,11,14,16,18,20,22-dodecaen-11-yl]benzonitrile is CC(C)(C)c1c(-c2ccc3c(c2)-c2ccccc2-c2ccccc2-c2cc(-n4c5ccccc5c5ccccc54)ccc2-3)cccc1-c1ccc2c(c1)-c1cccnc1-c1ncccc1-c1ccccc1-2.CC(C)(C)c1cc2c(cc1-c1ncc(C(C)(C)C)c(-c3ccc4c(c3)-c3ccccc3-c3ccccc3-c3cc(-n5c6ccccc6c6ccccc65)ccc3-4)n1)-c1ccccc1-c1ccccc1-c1ncccc1-2.[2H]C([2H])([2H])c1c(-c2ccc3c(c2)-c2ccccc2-c2ccccc2-c2ccccc2-3)cccc1-c1ccc2c(c1)-c1ccc(C#N)cc1-c1ccccc1-c1cc(-n3c4ccccc4c4ccccc43)ccc1-2.[2H]C([2H])([2H])c1c(-c2cccc(-c3ccc4c(c3C([2H])([2H])[2H])-c3ccccc3-c3ccccc3-c3ncccc3-4)c2C#N)ccc2c1-c1ccccc1-c1ccccc1-c1cc(-n3c4ccccc4c4ccccc43)ccc1-2.
What is the InChIKey of 10-tert-butyl-11-[5-tert-butyl-4-(7-carbazol-9-yltetraphenylen-2-yl)pyrimidin-2-yl]-3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14,16,18,20,22-dodecaene;10-[2-tert-butyl-3-(7-carbazol-9-yltetraphenylen-2-yl)phenyl]-3,24-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2(7),3,5,8(13),9,11,14,16,18,21,23-dodecaene;11-carbazol-9-yl-6-[3-tetraphenylen-2-yl-2-(trideuteriomethyl)phenyl]tetraphenylene-2-carbonitrile;2-[7-carbazol-9-yl-1-(trideuteriomethyl)tetraphenylen-2-yl]-6-[12-(trideuteriomethyl)-3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8(13),9,11,14,16,18,20,22-dodecaen-11-yl]benzonitrile?
The InChIKey is VMDSNGNGHUJBBM-ATUYTLGQSA-N. The full InChI is InChI=1S/C71H54N4.C68H47N3.C68H43N3.C68H42N2/c1-70(2,3)63-41-61-57-30-19-37-72-68(57)56-29-14-13-23-48(56)47-22-9-12-26-51(47)60(61)40-62(63)69-73-42-64(71(4,5)6)67(74-69)43-33-35-52-53-36-34-44(75-65-31-17-15-27-54(65)55-28-16-18-32-66(55)75)39-59(53)50-25-11-8-21-46(50)45-20-7-10-24-49(45)58(52)38-43;1-68(2,3)65-45(25-14-26-46(65)43-31-34-53-49-19-4-7-20-50(49)58-27-15-37-69-66(58)67-59(61(53)40-43)28-16-38-70-67)42-32-35-54-55-36-33-44(71-63-29-12-10-23-56(63)57-24-11-13-30-64(57)71)41-62(55)52-22-9-6-18-48(52)47-17-5-8-21-51(47)60(54)39-42;1-41-44(46-27-15-28-47(63(46)40-69)45-35-37-59-61-29-16-38-70-68(61)60-26-10-7-20-51(60)50-19-6-9-25-57(50)67(59)42(45)2)34-36-58-53-33-32-43(71-64-30-13-11-22-54(64)55-23-12-14-31-65(55)71)39-62(53)52-21-4-3-17-48(52)49-18-5-8-24-56(49)66(41)58;1-42-47(44-30-34-57-53-19-5-4-17-51(53)49-15-2-3-16-50(49)52-18-6-7-20-54(52)64(57)38-44)25-14-26-48(42)45-31-35-58-59-36-32-46(70-67-27-12-10-23-61(67)62-24-11-13-28-68(62)70)40-66(59)56-22-9-8-21-55(56)63-37-43(41-69)29-33-60(63)65(58)39-45/h7-42H,1-6H3;4-41H,1-3H3;3-39H,1-2H3;2-40H,1H3/b46-45-,48-47-,53-52-,58-49-,59-50-,60-51-,61-57-,68-56+;48-47-,53-49-,55-54-,58-50-,60-51-,61-59-,62-52-,67-66-;49-48-,51-50-,58-53-,61-59-,62-52-,66-56-,67-57-,68-60+;51-49-,52-50-,57-53-,59-58-,63-55-,64-54-,65-60-,66-56-/i;;1D3,2D3;1D3.
What are the key properties of 10-tert-butyl-11-[5-tert-butyl-4-(7-carbazol-9-yltetraphenylen-2-yl)pyrimidin-2-yl]-3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14,16,18,20,22-dodecaene;10-[2-tert-butyl-3-(7-carbazol-9-yltetraphenylen-2-yl)phenyl]-3,24-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2(7),3,5,8(13),9,11,14,16,18,21,23-dodecaene;11-carbazol-9-yl-6-[3-tetraphenylen-2-yl-2-(trideuteriomethyl)phenyl]tetraphenylene-2-carbonitrile;2-[7-carbazol-9-yl-1-(trideuteriomethyl)tetraphenylen-2-yl]-6-[12-(trideuteriomethyl)-3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8(13),9,11,14,16,18,20,22-dodecaen-11-yl]benzonitrile?
10-tert-butyl-11-[5-tert-butyl-4-(7-carbazol-9-yltetraphenylen-2-yl)pyrimidin-2-yl]-3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14,16,18,20,22-dodecaene;10-[2-tert-butyl-3-(7-carbazol-9-yltetraphenylen-2-yl)phenyl]-3,24-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2(7),3,5,8(13),9,11,14,16,18,21,23-dodecaene;11-carbazol-9-yl-6-[3-tetraphenylen-2-yl-2-(trideuteriomethyl)phenyl]tetraphenylene-2-carbonitrile;2-[7-carbazol-9-yl-1-(trideuteriomethyl)tetraphenylen-2-yl]-6-[12-(trideuteriomethyl)-3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8(13),9,11,14,16,18,20,22-dodecaen-11-yl]benzonitrile has a molecular weight of 3667.65 g/mol, XLogP of 73.25, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 10-tert-butyl-11-[5-tert-butyl-4-(7-carbazol-9-yltetraphenylen-2-yl)pyrimidin-2-yl]-3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14,16,18,20,22-dodecaene;10-[2-tert-butyl-3-(7-carbazol-9-yltetraphenylen-2-yl)phenyl]-3,24-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2(7),3,5,8(13),9,11,14,16,18,21,23-dodecaene;11-carbazol-9-yl-6-[3-tetraphenylen-2-yl-2-(trideuteriomethyl)phenyl]tetraphenylene-2-carbonitrile;2-[7-carbazol-9-yl-1-(trideuteriomethyl)tetraphenylen-2-yl]-6-[12-(trideuteriomethyl)-3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8(13),9,11,14,16,18,20,22-dodecaen-11-yl]benzonitrile is sourced from PubChem (CID 161336954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).