3,5-bis(3-carbazol-9-ylcarbazol-9-yl)-4-(3,6-dimethylcarbazol-9-yl)benzonitrile

C69H44N6 — CID 134427511

IUPAC3,5-bis(3-carbazol-9-ylcarbazol-9-yl)-4-(3,6-dimethylcarbazol-9-yl)benzonitrile
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1c(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)cc(C#N)cc1-n1c2ccccc2c2cc(-n3c4ccccc4c4ccccc43)ccc21
InChIInChI=1S/C69H44N6/c1-42-27-31-65-53(35-42)54-36-43(2)28-32-66(54)75(65)69-67(73-61-25-13-7-19-51(61)55-39-45(29-33-63(55)73)71-57-21-9-3-15-47(57)48-16-4-10-22-58(48)71)37-44(41-70)38-68(69)74-62-26-14-8-20-52(62)56-40-46(30-34-64(56)74)72-59-23-11-5-17-49(59)50-18-6-12-24-60(50)72/h3-40H,1-2H3
InChIKeyCKYIFWSLDBSCLC-UHFFFAOYSA-N
MW957.15 g/mol
LogP17.66
Rot. Bonds5

About 3,5-bis(3-carbazol-9-ylcarbazol-9-yl)-4-(3,6-dimethylcarbazol-9-yl)benzonitrile

3,5-bis(3-carbazol-9-ylcarbazol-9-yl)-4-(3,6-dimethylcarbazol-9-yl)benzonitrile (PubChem CID 134427511) has the molecular formula C69H44N6 and a molecular weight of 957.15 g/mol. Its IUPAC name is 3,5-bis(3-carbazol-9-ylcarbazol-9-yl)-4-(3,6-dimethylcarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name3,5-bis(3-carbazol-9-ylcarbazol-9-yl)-4-(3,6-dimethylcarbazol-9-yl)benzonitrile
PubChem CID134427511
Molecular FormulaC69H44N6
Molecular Weight957.15 g/mol
Exact Mass956.36
IUPAC Name3,5-bis(3-carbazol-9-ylcarbazol-9-yl)-4-(3,6-dimethylcarbazol-9-yl)benzonitrile
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1c(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)cc(C#N)cc1-n1c2ccccc2c2cc(-n3c4ccccc4c4ccccc43)ccc21
InChIInChI=1S/C69H44N6/c1-42-27-31-65-53(35-42)54-36-43(2)28-32-66(54)75(65)69-67(73-61-25-13-7-19-51(61)55-39-45(29-33-63(55)73)71-57-21-9-3-15-47(57)48-16-4-10-22-58(48)71)37-44(41-70)38-68(69)74-62-26-14-8-20-52(62)56-40-46(30-34-64(56)74)72-59-23-11-5-17-49(59)50-18-6-12-24-60(50)72/h3-40H,1-2H3
InChIKeyCKYIFWSLDBSCLC-UHFFFAOYSA-N
XLogP17.66
TPSA48.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500957.15
LogP ≤ 517.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-(3-methylcarbazol-9-yl)carbazol-9-yl]dibenzothiophene-2-carbonitrile
CID 122498896
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CID 139538809
3-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-(2,4-dimethylphenyl)phenyl]benzonitrile
CID 158410931
4-(3-cyano-5-methylphenyl)-2,6-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
CID 161196640
4-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
CID 59399298
4-(4-cyano-2-methylphenyl)-3,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
CID 142414150
4-[2,4,6-tri(carbazol-9-yl)-3,5-bis(3-carbazol-9-ylcarbazol-9-yl)phenyl]benzonitrile
CID 155138269
8-(3-isocyanocarbazol-9-yl)-4-(3-methylcarbazol-9-yl)dibenzothiophene-2-carbonitrile
CID 159477530
3-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-(2-isocyano-4-methylphenyl)phenyl]benzonitrile
CID 157073153
2,4,6-tris(4-carbazol-9-ylphenyl)-3,5-bis(3,6-dimethylcarbazol-9-yl)benzonitrile
CID 139441530
5,15-di(carbazol-9-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene-10-carbonitrile
CID 134450403
5,15-bis(3-carbazol-9-ylcarbazol-9-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene-10-carbonitrile
CID 134450401

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(3-carbazol-9-ylcarbazol-9-yl)-4-(3,6-dimethylcarbazol-9-yl)benzonitrile?
The IUPAC name of 3,5-bis(3-carbazol-9-ylcarbazol-9-yl)-4-(3,6-dimethylcarbazol-9-yl)benzonitrile (CID 134427511) is 3,5-bis(3-carbazol-9-ylcarbazol-9-yl)-4-(3,6-dimethylcarbazol-9-yl)benzonitrile.
What is the SMILES notation for 3,5-bis(3-carbazol-9-ylcarbazol-9-yl)-4-(3,6-dimethylcarbazol-9-yl)benzonitrile?
The canonical SMILES for 3,5-bis(3-carbazol-9-ylcarbazol-9-yl)-4-(3,6-dimethylcarbazol-9-yl)benzonitrile is Cc1ccc2c(c1)c1cc(C)ccc1n2-c1c(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)cc(C#N)cc1-n1c2ccccc2c2cc(-n3c4ccccc4c4ccccc43)ccc21.
What is the InChIKey of 3,5-bis(3-carbazol-9-ylcarbazol-9-yl)-4-(3,6-dimethylcarbazol-9-yl)benzonitrile?
The InChIKey is CKYIFWSLDBSCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H44N6/c1-42-27-31-65-53(35-42)54-36-43(2)28-32-66(54)75(65)69-67(73-61-25-13-7-19-51(61)55-39-45(29-33-63(55)73)71-57-21-9-3-15-47(57)48-16-4-10-22-58(48)71)37-44(41-70)38-68(69)74-62-26-14-8-20-52(62)56-40-46(30-34-64(56)74)72-59-23-11-5-17-49(59)50-18-6-12-24-60(50)72/h3-40H,1-2H3.
What are the key properties of 3,5-bis(3-carbazol-9-ylcarbazol-9-yl)-4-(3,6-dimethylcarbazol-9-yl)benzonitrile?
3,5-bis(3-carbazol-9-ylcarbazol-9-yl)-4-(3,6-dimethylcarbazol-9-yl)benzonitrile has a molecular weight of 957.15 g/mol, XLogP of 17.66, 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-carbazol-9-ylcarbazol-9-yl)-4-(3,6-dimethylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 134427511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).