4-[3,6-bis[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-2-(1,3-dioxoisoindol-2-yl)benzonitrile

C75H45N5O2 — CID 163509824

IUPAC4-[3,6-bis[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-2-(1,3-dioxoisoindol-2-yl)benzonitrile
SMILESN#Cc1ccc(-n2c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccc(-c5ccccc5)cc4)cc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc(-c5ccccc5)cc4)ccc32)cc1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C75H45N5O2/c76-46-55-27-36-58(45-73(55)80-74(81)61-19-7-8-20-62(61)75(80)82)79-71-39-30-53(51-28-37-69-63(41-51)59-17-9-11-21-67(59)77(69)56-32-23-49(24-33-56)47-13-3-1-4-14-47)43-65(71)66-44-54(31-40-72(66)79)52-29-38-70-64(42-52)60-18-10-12-22-68(60)78(70)57-34-25-50(26-35-57)48-15-5-2-6-16-48/h1-45H
InChIKeyDBTCTUKPYWODAE-UHFFFAOYSA-N
MW1048.22 g/mol
LogP18.32
Rot. Bonds8

About 4-[3,6-bis[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-2-(1,3-dioxoisoindol-2-yl)benzonitrile

4-[3,6-bis[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-2-(1,3-dioxoisoindol-2-yl)benzonitrile (PubChem CID 163509824) has the molecular formula C75H45N5O2 and a molecular weight of 1048.22 g/mol. Its IUPAC name is 4-[3,6-bis[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-2-(1,3-dioxoisoindol-2-yl)benzonitrile.

Molecular Properties

Compound Name4-[3,6-bis[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-2-(1,3-dioxoisoindol-2-yl)benzonitrile
PubChem CID163509824
Molecular FormulaC75H45N5O2
Molecular Weight1048.22 g/mol
Exact Mass1047.36
IUPAC Name4-[3,6-bis[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-2-(1,3-dioxoisoindol-2-yl)benzonitrile
SMILESN#Cc1ccc(-n2c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccc(-c5ccccc5)cc4)cc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc(-c5ccccc5)cc4)ccc32)cc1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C75H45N5O2/c76-46-55-27-36-58(45-73(55)80-74(81)61-19-7-8-20-62(61)75(80)82)79-71-39-30-53(51-28-37-69-63(41-51)59-17-9-11-21-67(59)77(69)56-32-23-49(24-33-56)47-13-3-1-4-14-47)43-65(71)66-44-54(31-40-72(66)79)52-29-38-70-64(42-52)60-18-10-12-22-68(60)78(70)57-34-25-50(26-35-57)48-15-5-2-6-16-48/h1-45H
InChIKeyDBTCTUKPYWODAE-UHFFFAOYSA-N
XLogP18.32
TPSA75.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001048.22
LogP ≤ 518.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-dioxoisoindol-2-yl)-4-[3-[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]benzonitrile
CID 163709540
4-[3-[9-(3,4-dicyanophenyl)carbazol-3-yl]carbazol-9-yl]benzene-1,2-dicarbonitrile
CID 121354175
2-[3-carbazol-9-yl-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,4-dicarbonitrile
CID 122418228
2-[9-(4-phenylphenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 155357564
4-[4-[3-[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]benzonitrile
CID 129065173
4-[3-(6,9-diphenylcarbazol-2-yl)-6-phenylcarbazol-9-yl]benzene-1,2-dicarbonitrile
CID 122418234
5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 138579613
5-[9-[1,3-dioxo-2-(2-phenylphenyl)isoindol-4-yl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 134234299
4-[4-(3-carbazol-9-ylcarbazol-9-yl)-3-phenylphenyl]benzene-1,2-dicarbonitrile
CID 140903142
9-[4-[3-(3-carbazol-9-ylcarbazol-9-yl)-4-cyanophenyl]phenyl]carbazole-1-carbonitrile
CID 153117402
2-[2-(3-phenylcarbazol-9-yl)phenyl]benzonitrile
CID 175219290
4-[4-[3-[9-(3-phenylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]benzonitrile
CID 126747004

Frequently Asked Questions

What is the IUPAC name of 4-[3,6-bis[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-2-(1,3-dioxoisoindol-2-yl)benzonitrile?
The IUPAC name of 4-[3,6-bis[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-2-(1,3-dioxoisoindol-2-yl)benzonitrile (CID 163509824) is 4-[3,6-bis[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-2-(1,3-dioxoisoindol-2-yl)benzonitrile.
What is the SMILES notation for 4-[3,6-bis[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-2-(1,3-dioxoisoindol-2-yl)benzonitrile?
The canonical SMILES for 4-[3,6-bis[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-2-(1,3-dioxoisoindol-2-yl)benzonitrile is N#Cc1ccc(-n2c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccc(-c5ccccc5)cc4)cc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc(-c5ccccc5)cc4)ccc32)cc1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 4-[3,6-bis[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-2-(1,3-dioxoisoindol-2-yl)benzonitrile?
The InChIKey is DBTCTUKPYWODAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H45N5O2/c76-46-55-27-36-58(45-73(55)80-74(81)61-19-7-8-20-62(61)75(80)82)79-71-39-30-53(51-28-37-69-63(41-51)59-17-9-11-21-67(59)77(69)56-32-23-49(24-33-56)47-13-3-1-4-14-47)43-65(71)66-44-54(31-40-72(66)79)52-29-38-70-64(42-52)60-18-10-12-22-68(60)78(70)57-34-25-50(26-35-57)48-15-5-2-6-16-48/h1-45H.
What are the key properties of 4-[3,6-bis[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-2-(1,3-dioxoisoindol-2-yl)benzonitrile?
4-[3,6-bis[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-2-(1,3-dioxoisoindol-2-yl)benzonitrile has a molecular weight of 1048.22 g/mol, XLogP of 18.32, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,6-bis[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-2-(1,3-dioxoisoindol-2-yl)benzonitrile is sourced from PubChem (CID 163509824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).