3,5-bis[4-(3-carbazol-9-ylcarbazol-9-yl)-2-methylphenyl]benzonitrile

C69H45N5 — CID 130353563

IUPAC3,5-bis[4-(3-carbazol-9-ylcarbazol-9-yl)-2-methylphenyl]benzonitrile
SMILESCc1cc(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)ccc1-c1cc(C#N)cc(-c2ccc(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)cc2C)c1
InChIInChI=1S/C69H45N5/c1-43-35-48(71-66-25-13-7-19-58(66)60-40-50(29-33-68(60)71)73-62-21-9-3-15-54(62)55-16-4-10-22-63(55)73)27-31-52(43)46-37-45(42-70)38-47(39-46)53-32-28-49(36-44(53)2)72-67-26-14-8-20-59(67)61-41-51(30-34-69(61)72)74-64-23-11-5-17-56(64)57-18-6-12-24-65(57)74/h3-41H,1-2H3
InChIKeySCBFJKHSTNVTPP-UHFFFAOYSA-N
MW944.15 g/mol
LogP17.90
Rot. Bonds6

About 3,5-bis[4-(3-carbazol-9-ylcarbazol-9-yl)-2-methylphenyl]benzonitrile

3,5-bis[4-(3-carbazol-9-ylcarbazol-9-yl)-2-methylphenyl]benzonitrile (PubChem CID 130353563) has the molecular formula C69H45N5 and a molecular weight of 944.15 g/mol. Its IUPAC name is 3,5-bis[4-(3-carbazol-9-ylcarbazol-9-yl)-2-methylphenyl]benzonitrile.

Molecular Properties

Compound Name3,5-bis[4-(3-carbazol-9-ylcarbazol-9-yl)-2-methylphenyl]benzonitrile
PubChem CID130353563
Molecular FormulaC69H45N5
Molecular Weight944.15 g/mol
Exact Mass943.37
IUPAC Name3,5-bis[4-(3-carbazol-9-ylcarbazol-9-yl)-2-methylphenyl]benzonitrile
SMILESCc1cc(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)ccc1-c1cc(C#N)cc(-c2ccc(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)cc2C)c1
InChIInChI=1S/C69H45N5/c1-43-35-48(71-66-25-13-7-19-58(66)60-40-50(29-33-68(60)71)73-62-21-9-3-15-54(62)55-16-4-10-22-63(55)73)27-31-52(43)46-37-45(42-70)38-47(39-46)53-32-28-49(36-44(53)2)72-67-26-14-8-20-59(67)61-41-51(30-34-69(61)72)74-64-23-11-5-17-56(64)57-18-6-12-24-65(57)74/h3-41H,1-2H3
InChIKeySCBFJKHSTNVTPP-UHFFFAOYSA-N
XLogP17.90
TPSA43.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500944.15
LogP ≤ 517.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2,4-di(carbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile
CID 129312878
4-(4-cyano-2-methylphenyl)-3,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
CID 142414150
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-[4-(3-carbazol-9-ylcarbazol-9-yl)-3-[2-(3-carbazol-9-ylcarbazol-9-yl)-4-cyanophenyl]phenyl]-3-methylbenzonitrile
CID 162088323
4-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
CID 59399298
9-(3-methyl-4-phenylphenyl)carbazole
CID 138667631
5-[4-cyano-2,6-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile
CID 139538809
9-[4-[3-(2-carbazol-9-ylphenyl)-5-cyanophenyl]-3-cyanophenyl]carbazole-3-carbonitrile
CID 155080959
9-[4-[3,5-bis(4-carbazol-9-yl-2-methylphenyl)phenyl]phenyl]carbazole;9-[4-[3,5-bis[4-(3,6-dimethylcarbazol-9-yl)phenyl]phenyl]phenyl]-3,6-dimethylcarbazole;9-[4-[3-(4-carbazol-9-ylphenyl)-5-[4-(3,6-diisocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3,6-dicarbonitrile
CID 159773784
4-[2-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]phenyl]benzonitrile
CID 138708456
5-[6-[3,6-di(carbazol-9-yl)carbazol-9-yl]pyren-1-yl]benzene-1,3-dicarbonitrile
CID 145009651
4-(3-cyano-5-methylphenyl)-2,6-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
CID 161196640

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[4-(3-carbazol-9-ylcarbazol-9-yl)-2-methylphenyl]benzonitrile?
The IUPAC name of 3,5-bis[4-(3-carbazol-9-ylcarbazol-9-yl)-2-methylphenyl]benzonitrile (CID 130353563) is 3,5-bis[4-(3-carbazol-9-ylcarbazol-9-yl)-2-methylphenyl]benzonitrile.
What is the SMILES notation for 3,5-bis[4-(3-carbazol-9-ylcarbazol-9-yl)-2-methylphenyl]benzonitrile?
The canonical SMILES for 3,5-bis[4-(3-carbazol-9-ylcarbazol-9-yl)-2-methylphenyl]benzonitrile is Cc1cc(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)ccc1-c1cc(C#N)cc(-c2ccc(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)cc2C)c1.
What is the InChIKey of 3,5-bis[4-(3-carbazol-9-ylcarbazol-9-yl)-2-methylphenyl]benzonitrile?
The InChIKey is SCBFJKHSTNVTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H45N5/c1-43-35-48(71-66-25-13-7-19-58(66)60-40-50(29-33-68(60)71)73-62-21-9-3-15-54(62)55-16-4-10-22-63(55)73)27-31-52(43)46-37-45(42-70)38-47(39-46)53-32-28-49(36-44(53)2)72-67-26-14-8-20-59(67)61-41-51(30-34-69(61)72)74-64-23-11-5-17-56(64)57-18-6-12-24-65(57)74/h3-41H,1-2H3.
What are the key properties of 3,5-bis[4-(3-carbazol-9-ylcarbazol-9-yl)-2-methylphenyl]benzonitrile?
3,5-bis[4-(3-carbazol-9-ylcarbazol-9-yl)-2-methylphenyl]benzonitrile has a molecular weight of 944.15 g/mol, XLogP of 17.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[4-(3-carbazol-9-ylcarbazol-9-yl)-2-methylphenyl]benzonitrile is sourced from PubChem (CID 130353563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).