3,5-bis(3-tert-butylcarbazol-9-yl)-2,4-di(carbazol-9-yl)-6-(1,2-dihydrocarbazol-9-yl)benzonitrile

C75H58N6 — CID 163657279

IUPAC3,5-bis(3-tert-butylcarbazol-9-yl)-2,4-di(carbazol-9-yl)-6-(1,2-dihydrocarbazol-9-yl)benzonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1c(-n2c3c(c4ccccc42)C=CCC3)c(C#N)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3cc(C(C)(C)C)ccc32)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C75H58N6/c1-74(2,3)46-39-41-67-56(43-46)54-29-13-21-37-65(54)80(67)71-69(77-59-31-15-7-23-48(59)49-24-8-16-32-60(49)77)58(45-76)70(78-61-33-17-9-25-50(61)51-26-10-18-34-62(51)78)72(73(71)79-63-35-19-11-27-52(63)53-28-12-20-36-64(53)79)81-66-38-22-14-30-55(66)57-44-47(75(4,5)6)40-42-68(57)81/h7-17,19-33,35-44H,18,34H2,1-6H3
InChIKeyIRIRGPATIQJVSA-UHFFFAOYSA-N
MW1043.33 g/mol
LogP19.44
Rot. Bonds5

About 3,5-bis(3-tert-butylcarbazol-9-yl)-2,4-di(carbazol-9-yl)-6-(1,2-dihydrocarbazol-9-yl)benzonitrile

3,5-bis(3-tert-butylcarbazol-9-yl)-2,4-di(carbazol-9-yl)-6-(1,2-dihydrocarbazol-9-yl)benzonitrile (PubChem CID 163657279) has the molecular formula C75H58N6 and a molecular weight of 1043.33 g/mol. Its IUPAC name is 3,5-bis(3-tert-butylcarbazol-9-yl)-2,4-di(carbazol-9-yl)-6-(1,2-dihydrocarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name3,5-bis(3-tert-butylcarbazol-9-yl)-2,4-di(carbazol-9-yl)-6-(1,2-dihydrocarbazol-9-yl)benzonitrile
PubChem CID163657279
Molecular FormulaC75H58N6
Molecular Weight1043.33 g/mol
Exact Mass1042.47
IUPAC Name3,5-bis(3-tert-butylcarbazol-9-yl)-2,4-di(carbazol-9-yl)-6-(1,2-dihydrocarbazol-9-yl)benzonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1c(-n2c3c(c4ccccc42)C=CCC3)c(C#N)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3cc(C(C)(C)C)ccc32)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C75H58N6/c1-74(2,3)46-39-41-67-56(43-46)54-29-13-21-37-65(54)80(67)71-69(77-59-31-15-7-23-48(59)49-24-8-16-32-60(49)77)58(45-76)70(78-61-33-17-9-25-50(61)51-26-10-18-34-62(51)78)72(73(71)79-63-35-19-11-27-52(63)53-28-12-20-36-64(53)79)81-66-38-22-14-30-55(66)57-44-47(75(4,5)6)40-42-68(57)81/h7-17,19-33,35-44H,18,34H2,1-6H3
InChIKeyIRIRGPATIQJVSA-UHFFFAOYSA-N
XLogP19.44
TPSA48.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001043.33
LogP ≤ 519.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3,5-di(carbazol-9-yl)-2,4,6-tris(3,6-ditert-butylcarbazol-9-yl)benzonitrile
CID 155797997
3,5-di(carbazol-9-yl)-4-(1,2-dihydrocarbazol-9-yl)-6-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,2-dicarbonitrile
CID 146325221
2,6-di(carbazol-9-yl)-3,5-bis(3,6-ditert-butylcarbazol-9-yl)-4-phenylbenzonitrile
CID 137369191
5-[2,4-di(carbazol-9-yl)-6-(1,2-dihydrocarbazol-9-yl)-3,5-diphenylphenyl]benzene-1,3-dicarbonitrile
CID 163927209
3,4-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-5,6-di(carbazol-9-yl)benzene-1,2-dicarbonitrile
CID 137368920
5-(4-tert-butylphenyl)-4,6-di(carbazol-9-yl)-2-(3,4-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)benzene-1,3-dicarbonitrile
CID 146562394
4,5-di(carbazol-9-yl)-3-(12,12-dimethyl-9,10-dihydroindeno[2,1-a]carbazol-11-yl)-6-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)benzene-1,2-dicarbonitrile
CID 155064412
2-(3-carbazol-9-ylcarbazol-9-yl)-6-[3-(1,2-dihydrocarbazol-9-yl)carbazol-9-yl]-4-(6-phenyl-2-pyridinyl)benzonitrile
CID 155216707
4,6-bis(3,6-ditert-butylcarbazol-9-yl)-2,5-diphenylbenzene-1,3-dicarbonitrile
CID 139559752
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-ditert-butylcarbazol-9-yl)-3,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile
CID 168845283
2,3,5,6-tetrakis(3-tert-butylcarbazol-9-yl)-4-(9,9'-spirobi[fluorene]-4'-yl)benzonitrile
CID 139507170

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(3-tert-butylcarbazol-9-yl)-2,4-di(carbazol-9-yl)-6-(1,2-dihydrocarbazol-9-yl)benzonitrile?
The IUPAC name of 3,5-bis(3-tert-butylcarbazol-9-yl)-2,4-di(carbazol-9-yl)-6-(1,2-dihydrocarbazol-9-yl)benzonitrile (CID 163657279) is 3,5-bis(3-tert-butylcarbazol-9-yl)-2,4-di(carbazol-9-yl)-6-(1,2-dihydrocarbazol-9-yl)benzonitrile.
What is the SMILES notation for 3,5-bis(3-tert-butylcarbazol-9-yl)-2,4-di(carbazol-9-yl)-6-(1,2-dihydrocarbazol-9-yl)benzonitrile?
The canonical SMILES for 3,5-bis(3-tert-butylcarbazol-9-yl)-2,4-di(carbazol-9-yl)-6-(1,2-dihydrocarbazol-9-yl)benzonitrile is CC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1c(-n2c3c(c4ccccc42)C=CCC3)c(C#N)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3cc(C(C)(C)C)ccc32)c1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 3,5-bis(3-tert-butylcarbazol-9-yl)-2,4-di(carbazol-9-yl)-6-(1,2-dihydrocarbazol-9-yl)benzonitrile?
The InChIKey is IRIRGPATIQJVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H58N6/c1-74(2,3)46-39-41-67-56(43-46)54-29-13-21-37-65(54)80(67)71-69(77-59-31-15-7-23-48(59)49-24-8-16-32-60(49)77)58(45-76)70(78-61-33-17-9-25-50(61)51-26-10-18-34-62(51)78)72(73(71)79-63-35-19-11-27-52(63)53-28-12-20-36-64(53)79)81-66-38-22-14-30-55(66)57-44-47(75(4,5)6)40-42-68(57)81/h7-17,19-33,35-44H,18,34H2,1-6H3.
What are the key properties of 3,5-bis(3-tert-butylcarbazol-9-yl)-2,4-di(carbazol-9-yl)-6-(1,2-dihydrocarbazol-9-yl)benzonitrile?
3,5-bis(3-tert-butylcarbazol-9-yl)-2,4-di(carbazol-9-yl)-6-(1,2-dihydrocarbazol-9-yl)benzonitrile has a molecular weight of 1043.33 g/mol, XLogP of 19.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(3-tert-butylcarbazol-9-yl)-2,4-di(carbazol-9-yl)-6-(1,2-dihydrocarbazol-9-yl)benzonitrile is sourced from PubChem (CID 163657279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).