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2-[3-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-4-cyanocyclohexa-2,4-dien-1-yl]-3-(carbazol-9-ylmethyl)benzonitrile

C45H32N4 — CID 155085825

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[3-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-4-cyanocyclohexa-2,4-dien-1-yl]-3-(carbazol-9-ylmethyl)benzonitrile
SMILESN#CC1=CCC(c2c(C#N)cccc2Cn2c3ccccc3c3ccccc32)C=C1C1=CCC(n2c3ccccc3c3ccccc32)C=C1
InChIInChI=1S/C45H32N4/c46-27-32-21-20-31(26-40(32)30-22-24-35(25-23-30)49-43-18-7-3-14-38(43)39-15-4-8-19-44(39)49)45-33(28-47)10-9-11-34(45)29-48-41-16-5-1-12-36(41)37-13-2-6-17-42(37)48/h1-19,21-24,26,31,35H,20,25,29H2
InChIKeyTYLTYPPCFONAED-UHFFFAOYSA-N
MW628.78 g/mol
LogP10.81
Rot. Bonds5

About 2-[3-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-4-cyanocyclohexa-2,4-dien-1-yl]-3-(carbazol-9-ylmethyl)benzonitrile

2-[3-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-4-cyanocyclohexa-2,4-dien-1-yl]-3-(carbazol-9-ylmethyl)benzonitrile (PubChem CID 155085825) has the molecular formula C45H32N4 and a molecular weight of 628.78 g/mol. Its IUPAC name is 2-[3-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-4-cyanocyclohexa-2,4-dien-1-yl]-3-(carbazol-9-ylmethyl)benzonitrile.

Molecular Properties

Compound Name2-[3-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-4-cyanocyclohexa-2,4-dien-1-yl]-3-(carbazol-9-ylmethyl)benzonitrile
PubChem CID155085825
Molecular FormulaC45H32N4
Molecular Weight628.78 g/mol
Exact Mass628.26
IUPAC Name2-[3-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-4-cyanocyclohexa-2,4-dien-1-yl]-3-(carbazol-9-ylmethyl)benzonitrile
SMILESN#CC1=CCC(c2c(C#N)cccc2Cn2c3ccccc3c3ccccc32)C=C1C1=CCC(n2c3ccccc3c3ccccc32)C=C1
InChIInChI=1S/C45H32N4/c46-27-32-21-20-31(26-40(32)30-22-24-35(25-23-30)49-43-18-7-3-14-38(43)39-15-4-8-19-44(39)49)45-33(28-47)10-9-11-34(45)29-48-41-16-5-1-12-36(41)37-13-2-6-17-42(37)48/h1-19,21-24,26,31,35H,20,25,29H2
InChIKeyTYLTYPPCFONAED-UHFFFAOYSA-N
XLogP10.81
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.78
LogP ≤ 510.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[3-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-4-cyanocyclohexa-2,4-dien-1-yl]-3-(carbazol-9-ylmethyl)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-4-cyanocyclohexa-2,4-dien-1-yl]-3-(carbazol-9-ylmethyl)benzonitrile?
The IUPAC name of 2-[3-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-4-cyanocyclohexa-2,4-dien-1-yl]-3-(carbazol-9-ylmethyl)benzonitrile (CID 155085825) is 2-[3-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-4-cyanocyclohexa-2,4-dien-1-yl]-3-(carbazol-9-ylmethyl)benzonitrile.
What is the SMILES notation for 2-[3-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-4-cyanocyclohexa-2,4-dien-1-yl]-3-(carbazol-9-ylmethyl)benzonitrile?
The canonical SMILES for 2-[3-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-4-cyanocyclohexa-2,4-dien-1-yl]-3-(carbazol-9-ylmethyl)benzonitrile is N#CC1=CCC(c2c(C#N)cccc2Cn2c3ccccc3c3ccccc32)C=C1C1=CCC(n2c3ccccc3c3ccccc32)C=C1.
What is the InChIKey of 2-[3-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-4-cyanocyclohexa-2,4-dien-1-yl]-3-(carbazol-9-ylmethyl)benzonitrile?
The InChIKey is TYLTYPPCFONAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32N4/c46-27-32-21-20-31(26-40(32)30-22-24-35(25-23-30)49-43-18-7-3-14-38(43)39-15-4-8-19-44(39)49)45-33(28-47)10-9-11-34(45)29-48-41-16-5-1-12-36(41)37-13-2-6-17-42(37)48/h1-19,21-24,26,31,35H,20,25,29H2.
What are the key properties of 2-[3-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-4-cyanocyclohexa-2,4-dien-1-yl]-3-(carbazol-9-ylmethyl)benzonitrile?
2-[3-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-4-cyanocyclohexa-2,4-dien-1-yl]-3-(carbazol-9-ylmethyl)benzonitrile has a molecular weight of 628.78 g/mol, XLogP of 10.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-4-cyanocyclohexa-2,4-dien-1-yl]-3-(carbazol-9-ylmethyl)benzonitrile is sourced from PubChem (CID 155085825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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