2,6-di(carbazol-9-yl)-3,5-bis(3,6-ditert-butylcarbazol-9-yl)-4-phenylbenzonitrile

C77H69N5 — CID 137369191

IUPAC2,6-di(carbazol-9-yl)-3,5-bis(3,6-ditert-butylcarbazol-9-yl)-4-phenylbenzonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1c(-c2ccccc2)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c(-n2c3ccccc3c3ccccc32)c(C#N)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C77H69N5/c1-74(2,3)48-34-38-65-56(42-48)57-43-49(75(4,5)6)35-39-66(57)81(65)72-69(47-24-14-13-15-25-47)73(82-67-40-36-50(76(7,8)9)44-58(67)59-45-51(77(10,11)12)37-41-68(59)82)71(80-63-32-22-18-28-54(63)55-29-19-23-33-64(55)80)60(46-78)70(72)79-61-30-20-16-26-52(61)53-27-17-21-31-62(53)79/h13-45H,1-12H3
InChIKeyZQTYNHJIDPAJMW-UHFFFAOYSA-N
MW1064.43 g/mol
LogP20.80
Rot. Bonds5

About 2,6-di(carbazol-9-yl)-3,5-bis(3,6-ditert-butylcarbazol-9-yl)-4-phenylbenzonitrile

2,6-di(carbazol-9-yl)-3,5-bis(3,6-ditert-butylcarbazol-9-yl)-4-phenylbenzonitrile (PubChem CID 137369191) has the molecular formula C77H69N5 and a molecular weight of 1064.43 g/mol. Its IUPAC name is 2,6-di(carbazol-9-yl)-3,5-bis(3,6-ditert-butylcarbazol-9-yl)-4-phenylbenzonitrile.

Molecular Properties

Compound Name2,6-di(carbazol-9-yl)-3,5-bis(3,6-ditert-butylcarbazol-9-yl)-4-phenylbenzonitrile
PubChem CID137369191
Molecular FormulaC77H69N5
Molecular Weight1064.43 g/mol
Exact Mass1063.56
IUPAC Name2,6-di(carbazol-9-yl)-3,5-bis(3,6-ditert-butylcarbazol-9-yl)-4-phenylbenzonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1c(-c2ccccc2)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c(-n2c3ccccc3c3ccccc32)c(C#N)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C77H69N5/c1-74(2,3)48-34-38-65-56(42-48)57-43-49(75(4,5)6)35-39-66(57)81(65)72-69(47-24-14-13-15-25-47)73(82-67-40-36-50(76(7,8)9)44-58(67)59-45-51(77(10,11)12)37-41-68(59)82)71(80-63-32-22-18-28-54(63)55-29-19-23-33-64(55)80)60(46-78)70(72)79-61-30-20-16-26-52(61)53-27-17-21-31-62(53)79/h13-45H,1-12H3
InChIKeyZQTYNHJIDPAJMW-UHFFFAOYSA-N
XLogP20.80
TPSA43.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001064.43
LogP ≤ 520.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4,6-bis(3,6-ditert-butylcarbazol-9-yl)-2,5-diphenylbenzene-1,3-dicarbonitrile
CID 139559752
3,5-di(carbazol-9-yl)-2,4,6-tris(3,6-ditert-butylcarbazol-9-yl)benzonitrile
CID 155797997
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
2,3,5,6-tetrakis(3-tert-butylcarbazol-9-yl)-4-(4-pyrido[3,2-b]indol-5-ylphenyl)benzonitrile
CID 139507241
2,3,5-tri(carbazol-9-yl)-6-(2,7-diphenylcarbazol-9-yl)-4-phenylbenzonitrile
CID 167015423
2,3,5,6-tetra(carbazol-9-yl)-4-[4-(trifluoromethyl)phenyl]benzonitrile
CID 121303123
3,5-di(carbazol-9-yl)-4-[3-(2,2-dimethylpropyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 153496727
4,5-di(carbazol-9-yl)-3,6-diphenylbenzene-1,2-dicarbonitrile
CID 154596882
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
3,4,5-tri(carbazol-9-yl)-2,6-diphenylbenzonitrile
CID 139441874

Frequently Asked Questions

What is the IUPAC name of 2,6-di(carbazol-9-yl)-3,5-bis(3,6-ditert-butylcarbazol-9-yl)-4-phenylbenzonitrile?
The IUPAC name of 2,6-di(carbazol-9-yl)-3,5-bis(3,6-ditert-butylcarbazol-9-yl)-4-phenylbenzonitrile (CID 137369191) is 2,6-di(carbazol-9-yl)-3,5-bis(3,6-ditert-butylcarbazol-9-yl)-4-phenylbenzonitrile.
What is the SMILES notation for 2,6-di(carbazol-9-yl)-3,5-bis(3,6-ditert-butylcarbazol-9-yl)-4-phenylbenzonitrile?
The canonical SMILES for 2,6-di(carbazol-9-yl)-3,5-bis(3,6-ditert-butylcarbazol-9-yl)-4-phenylbenzonitrile is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1c(-c2ccccc2)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c(-n2c3ccccc3c3ccccc32)c(C#N)c1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 2,6-di(carbazol-9-yl)-3,5-bis(3,6-ditert-butylcarbazol-9-yl)-4-phenylbenzonitrile?
The InChIKey is ZQTYNHJIDPAJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H69N5/c1-74(2,3)48-34-38-65-56(42-48)57-43-49(75(4,5)6)35-39-66(57)81(65)72-69(47-24-14-13-15-25-47)73(82-67-40-36-50(76(7,8)9)44-58(67)59-45-51(77(10,11)12)37-41-68(59)82)71(80-63-32-22-18-28-54(63)55-29-19-23-33-64(55)80)60(46-78)70(72)79-61-30-20-16-26-52(61)53-27-17-21-31-62(53)79/h13-45H,1-12H3.
What are the key properties of 2,6-di(carbazol-9-yl)-3,5-bis(3,6-ditert-butylcarbazol-9-yl)-4-phenylbenzonitrile?
2,6-di(carbazol-9-yl)-3,5-bis(3,6-ditert-butylcarbazol-9-yl)-4-phenylbenzonitrile has a molecular weight of 1064.43 g/mol, XLogP of 20.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-di(carbazol-9-yl)-3,5-bis(3,6-ditert-butylcarbazol-9-yl)-4-phenylbenzonitrile is sourced from PubChem (CID 137369191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).