1,3-bis(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazole-2-carbonitrile;5-[2-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile

C107H100N8 — CID 159858777

IUPAC1,3-bis(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazole-2-carbonitrile;5-[2-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc2c3ccccc3n(-c3ccccc3)c2c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1C#N.Cc1cccc(C)c1-n1c2ccccc2c2ccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c(-c3cc(C#N)cc(C#N)c3)c21
InChIInChI=1S/C59H58N4.C48H42N4/c1-56(2,3)36-22-26-49-42(30-36)43-31-37(57(4,5)6)23-27-50(43)62(49)53-34-46-41-20-16-17-21-48(41)61(40-18-14-13-15-19-40)54(46)55(47(53)35-60)63-51-28-24-38(58(7,8)9)32-44(51)45-33-39(59(10,11)12)25-29-52(45)63;1-29-12-11-13-30(2)45(29)52-40-15-10-9-14-36(40)37-18-21-43(44(46(37)52)33-23-31(27-49)22-32(24-33)28-50)51-41-19-16-34(47(3,4)5)25-38(41)39-26-35(48(6,7)8)17-20-42(39)51/h13-34H,1-12H3;9-26H,1-8H3
InChIKeyNQWHEFPKIUNHSK-UHFFFAOYSA-N
MW1498.03 g/mol
LogP28.54
Rot. Bonds6

About 1,3-bis(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazole-2-carbonitrile;5-[2-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile

1,3-bis(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazole-2-carbonitrile;5-[2-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile (PubChem CID 159858777) has the molecular formula C107H100N8 and a molecular weight of 1498.03 g/mol. Its IUPAC name is 1,3-bis(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazole-2-carbonitrile;5-[2-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name1,3-bis(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazole-2-carbonitrile;5-[2-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile
PubChem CID159858777
Molecular FormulaC107H100N8
Molecular Weight1498.03 g/mol
Exact Mass1496.81
IUPAC Name1,3-bis(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazole-2-carbonitrile;5-[2-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc2c3ccccc3n(-c3ccccc3)c2c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1C#N.Cc1cccc(C)c1-n1c2ccccc2c2ccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c(-c3cc(C#N)cc(C#N)c3)c21
InChIInChI=1S/C59H58N4.C48H42N4/c1-56(2,3)36-22-26-49-42(30-36)43-31-37(57(4,5)6)23-27-50(43)62(49)53-34-46-41-20-16-17-21-48(41)61(40-18-14-13-15-19-40)54(46)55(47(53)35-60)63-51-28-24-38(58(7,8)9)32-44(51)45-33-39(59(10,11)12)25-29-52(45)63;1-29-12-11-13-30(2)45(29)52-40-15-10-9-14-36(40)37-18-21-43(44(46(37)52)33-23-31(27-49)22-32(24-33)28-50)51-41-19-16-34(47(3,4)5)25-38(41)39-26-35(48(6,7)8)17-20-42(39)51/h13-34H,1-12H3;9-26H,1-8H3
InChIKeyNQWHEFPKIUNHSK-UHFFFAOYSA-N
XLogP28.54
TPSA96.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms115
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001498.03
LogP ≤ 528.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]benzene-1,4-dicarbonitrile
CID 134604326
3-[3-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]-2-isocyanobenzonitrile;4-[2-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-1-yl]benzene-1,2-dicarbonitrile;3-[2-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-1-yl]-5-isocyanobenzonitrile
CID 159755123
1,3-bis(3,6-diphenylcarbazol-9-yl)-9-phenylcarbazole-2-carbonitrile
CID 155131662
2-[2-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]-3-isocyanobenzonitrile
CID 140877357
4-[1-(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]benzonitrile
CID 145345165
4,6-bis(3,6-ditert-butylcarbazol-9-yl)-2,5-diphenylbenzene-1,3-dicarbonitrile;4,6-bis(12-phenylindolo[3,2-c]carbazol-5-yl)-2-(3-phenylphenyl)benzene-1,3-dicarbonitrile;4,6-bis(12-phenylindolo[3,2-c]carbazol-5-yl)-2-triphenylen-2-ylbenzene-1,3-dicarbonitrile;2-carbazol-9-yl-5-(3,6-diphenylcarbazol-9-yl)-4,6-diphenylbenzene-1,3-dicarbonitrile;2-carbazol-9-yl-4,6-diphenyl-5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile;2-carbazol-9-yl-4,6-diphenyl-5-(5-phenylindolo[3,2-c]carbazol-12-yl)benzene-1,3-dicarbonitrile;4,6-di(carbazol-9-yl)-2-phenylbenzene-1,3-dicarbonitrile
CID 165033348
3-[9-(2,6-dimethylphenyl)-2-(3,6-diphenylcarbazol-9-yl)carbazol-1-yl]benzene-1,2-dicarbonitrile
CID 134598309
4-[2,3,5,6-tetrakis(3-tert-butylcarbazol-9-yl)-4-(4-cyanophenyl)phenyl]benzonitrile
CID 168845296
5-[4-cyano-2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile
CID 166806875
2,6-di(carbazol-9-yl)-3,5-bis(3,6-ditert-butylcarbazol-9-yl)-4-phenylbenzonitrile
CID 137369191
5-(4-tert-butylphenyl)-4,6-di(carbazol-9-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzene-1,3-dicarbonitrile
CID 146562377
2-(3,6-ditert-butylcarbazol-9-yl)-6-(15,24-diphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzonitrile;3-(15,24-diphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)-4-phenylbenzonitrile
CID 157426749

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazole-2-carbonitrile;5-[2-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile?
The IUPAC name of 1,3-bis(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazole-2-carbonitrile;5-[2-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile (CID 159858777) is 1,3-bis(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazole-2-carbonitrile;5-[2-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 1,3-bis(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazole-2-carbonitrile;5-[2-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 1,3-bis(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazole-2-carbonitrile;5-[2-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc2c3ccccc3n(-c3ccccc3)c2c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1C#N.Cc1cccc(C)c1-n1c2ccccc2c2ccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c(-c3cc(C#N)cc(C#N)c3)c21.
What is the InChIKey of 1,3-bis(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazole-2-carbonitrile;5-[2-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile?
The InChIKey is NQWHEFPKIUNHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H58N4.C48H42N4/c1-56(2,3)36-22-26-49-42(30-36)43-31-37(57(4,5)6)23-27-50(43)62(49)53-34-46-41-20-16-17-21-48(41)61(40-18-14-13-15-19-40)54(46)55(47(53)35-60)63-51-28-24-38(58(7,8)9)32-44(51)45-33-39(59(10,11)12)25-29-52(45)63;1-29-12-11-13-30(2)45(29)52-40-15-10-9-14-36(40)37-18-21-43(44(46(37)52)33-23-31(27-49)22-32(24-33)28-50)51-41-19-16-34(47(3,4)5)25-38(41)39-26-35(48(6,7)8)17-20-42(39)51/h13-34H,1-12H3;9-26H,1-8H3.
What are the key properties of 1,3-bis(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazole-2-carbonitrile;5-[2-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile?
1,3-bis(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazole-2-carbonitrile;5-[2-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile has a molecular weight of 1498.03 g/mol, XLogP of 28.54, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazole-2-carbonitrile;5-[2-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 159858777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).