1,3-bis(3,6-diphenylcarbazol-9-yl)-9-phenylcarbazole-2-carbonitrile

C67H42N4 — CID 155131662

IUPAC1,3-bis(3,6-diphenylcarbazol-9-yl)-9-phenylcarbazole-2-carbonitrile
SMILESN#Cc1c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)cc2c3ccccc3n(-c3ccccc3)c2c1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21
InChIInChI=1S/C67H42N4/c68-43-59-65(70-61-34-30-48(44-18-6-1-7-19-44)38-54(61)55-39-49(31-35-62(55)70)45-20-8-2-9-21-45)42-58-53-28-16-17-29-60(53)69(52-26-14-5-15-27-52)66(58)67(59)71-63-36-32-50(46-22-10-3-11-23-46)40-56(63)57-41-51(33-37-64(57)71)47-24-12-4-13-25-47/h1-42H
InChIKeyLBOLOHUQIHGRHC-UHFFFAOYSA-N
MW903.10 g/mol
LogP17.52
Rot. Bonds7

About 1,3-bis(3,6-diphenylcarbazol-9-yl)-9-phenylcarbazole-2-carbonitrile

1,3-bis(3,6-diphenylcarbazol-9-yl)-9-phenylcarbazole-2-carbonitrile (PubChem CID 155131662) has the molecular formula C67H42N4 and a molecular weight of 903.10 g/mol. Its IUPAC name is 1,3-bis(3,6-diphenylcarbazol-9-yl)-9-phenylcarbazole-2-carbonitrile.

Molecular Properties

Compound Name1,3-bis(3,6-diphenylcarbazol-9-yl)-9-phenylcarbazole-2-carbonitrile
PubChem CID155131662
Molecular FormulaC67H42N4
Molecular Weight903.10 g/mol
Exact Mass902.34
IUPAC Name1,3-bis(3,6-diphenylcarbazol-9-yl)-9-phenylcarbazole-2-carbonitrile
SMILESN#Cc1c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)cc2c3ccccc3n(-c3ccccc3)c2c1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21
InChIInChI=1S/C67H42N4/c68-43-59-65(70-61-34-30-48(44-18-6-1-7-19-44)38-54(61)55-39-49(31-35-62(55)70)45-20-8-2-9-21-45)42-58-53-28-16-17-29-60(53)69(52-26-14-5-15-27-52)66(58)67(59)71-63-36-32-50(46-22-10-3-11-23-46)40-56(63)57-41-51(33-37-64(57)71)47-24-12-4-13-25-47/h1-42H
InChIKeyLBOLOHUQIHGRHC-UHFFFAOYSA-N
XLogP17.52
TPSA38.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.10
LogP ≤ 517.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,2-bis(3,6-diphenylcarbazol-9-yl)-9-phenylcarbazole-3-carbonitrile
CID 155131718
2,5-di(carbazol-9-yl)-4,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 167015442
2,6-bis(3,6-diphenylcarbazol-9-yl)-4-(4-pyrido[2,3-b]indol-9-ylphenyl)benzonitrile
CID 139523682
2-(18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl)-6-(12-phenylindolo[3,2-c]carbazol-5-yl)-4-(3-phenylphenyl)benzonitrile
CID 170051066
2,3,5,6-tetrakis(9-phenylcarbazol-3-yl)benzene-1,4-dicarbonitrile
CID 164744316
2,6-bis(2-carbazol-9-ylphenyl)-4-(3,6-diphenylcarbazol-9-yl)-3,5-diphenylbenzonitrile
CID 137368880
4-(2-carbazol-9-ylphenyl)-2,3,5,6-tetrakis(3-phenylcarbazol-9-yl)benzonitrile
CID 139507138
1-carbazol-9-yl-3-(4-carbazol-9-ylphenyl)-9-(6,9-diphenylcarbazol-3-yl)carbazole;1-carbazol-9-yl-3-(4-carbazol-9-ylphenyl)-9-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazole
CID 157284069
3-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-6,9-diphenylcarbazole;9-phenyl-6-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole-3-carbonitrile
CID 159170044
2,3,4,5-tetra(carbazol-9-yl)-6-isocyanobenzonitrile;2,3,4,5-tetrakis(3,6-dimethylcarbazol-9-yl)-6-isocyanobenzonitrile;2,4,6-tris(3,6-diphenylcarbazol-9-yl)-3-isocyanobenzonitrile
CID 157429553
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
2-[2-(3,6-diphenylcarbazol-9-yl)-9-phenylcarbazol-1-yl]benzene-1,3-dicarbonitrile
CID 134604428

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(3,6-diphenylcarbazol-9-yl)-9-phenylcarbazole-2-carbonitrile?
The IUPAC name of 1,3-bis(3,6-diphenylcarbazol-9-yl)-9-phenylcarbazole-2-carbonitrile (CID 155131662) is 1,3-bis(3,6-diphenylcarbazol-9-yl)-9-phenylcarbazole-2-carbonitrile.
What is the SMILES notation for 1,3-bis(3,6-diphenylcarbazol-9-yl)-9-phenylcarbazole-2-carbonitrile?
The canonical SMILES for 1,3-bis(3,6-diphenylcarbazol-9-yl)-9-phenylcarbazole-2-carbonitrile is N#Cc1c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)cc2c3ccccc3n(-c3ccccc3)c2c1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21.
What is the InChIKey of 1,3-bis(3,6-diphenylcarbazol-9-yl)-9-phenylcarbazole-2-carbonitrile?
The InChIKey is LBOLOHUQIHGRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H42N4/c68-43-59-65(70-61-34-30-48(44-18-6-1-7-19-44)38-54(61)55-39-49(31-35-62(55)70)45-20-8-2-9-21-45)42-58-53-28-16-17-29-60(53)69(52-26-14-5-15-27-52)66(58)67(59)71-63-36-32-50(46-22-10-3-11-23-46)40-56(63)57-41-51(33-37-64(57)71)47-24-12-4-13-25-47/h1-42H.
What are the key properties of 1,3-bis(3,6-diphenylcarbazol-9-yl)-9-phenylcarbazole-2-carbonitrile?
1,3-bis(3,6-diphenylcarbazol-9-yl)-9-phenylcarbazole-2-carbonitrile has a molecular weight of 903.10 g/mol, XLogP of 17.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(3,6-diphenylcarbazol-9-yl)-9-phenylcarbazole-2-carbonitrile is sourced from PubChem (CID 155131662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).