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3-carbazol-9-yl-9-[4-(2-carbazol-9-yl-5-cyanophenyl)phenyl]carbazole-2-carbonitrile

C50H29N5 — CID 154958579

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

IUPAC3-carbazol-9-yl-9-[4-(2-carbazol-9-yl-5-cyanophenyl)phenyl]carbazole-2-carbonitrile
SMILESN#Cc1ccc(-n2c3ccccc3c3ccccc32)c(-c2ccc(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)c(C#N)cc43)cc2)c1
InChIInChI=1S/C50H29N5/c51-30-32-21-26-48(54-44-17-7-1-11-36(44)37-12-2-8-18-45(37)54)41(27-32)33-22-24-35(25-23-33)53-43-16-6-5-15-40(43)42-29-49(34(31-52)28-50(42)53)55-46-19-9-3-13-38(46)39-14-4-10-20-47(39)55/h1-29H
InChIKeyCLRWHNCHJXKVGC-UHFFFAOYSA-N
MW699.82 g/mol
LogP12.39
Rot. Bonds4

About 3-carbazol-9-yl-9-[4-(2-carbazol-9-yl-5-cyanophenyl)phenyl]carbazole-2-carbonitrile

3-carbazol-9-yl-9-[4-(2-carbazol-9-yl-5-cyanophenyl)phenyl]carbazole-2-carbonitrile (PubChem CID 154958579) has the molecular formula C50H29N5 and a molecular weight of 699.82 g/mol. Its IUPAC name is 3-carbazol-9-yl-9-[4-(2-carbazol-9-yl-5-cyanophenyl)phenyl]carbazole-2-carbonitrile.

Molecular Properties

Compound Name3-carbazol-9-yl-9-[4-(2-carbazol-9-yl-5-cyanophenyl)phenyl]carbazole-2-carbonitrile
PubChem CID154958579
Molecular FormulaC50H29N5
Molecular Weight699.82 g/mol
Exact Mass699.24
IUPAC Name3-carbazol-9-yl-9-[4-(2-carbazol-9-yl-5-cyanophenyl)phenyl]carbazole-2-carbonitrile
SMILESN#Cc1ccc(-n2c3ccccc3c3ccccc32)c(-c2ccc(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)c(C#N)cc43)cc2)c1
InChIInChI=1S/C50H29N5/c51-30-32-21-26-48(54-44-17-7-1-11-36(44)37-12-2-8-18-45(37)54)41(27-32)33-22-24-35(25-23-33)53-43-16-6-5-15-40(43)42-29-49(34(31-52)28-50(42)53)55-46-19-9-3-13-38(46)39-14-4-10-20-47(39)55/h1-29H
InChIKeyCLRWHNCHJXKVGC-UHFFFAOYSA-N
XLogP12.39
TPSA62.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.82
LogP ≤ 512.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-carbazol-9-yl-9-[4-(2-carbazol-9-yl-5-cyanophenyl)phenyl]carbazole-2-carbonitrile?
The IUPAC name of 3-carbazol-9-yl-9-[4-(2-carbazol-9-yl-5-cyanophenyl)phenyl]carbazole-2-carbonitrile (CID 154958579) is 3-carbazol-9-yl-9-[4-(2-carbazol-9-yl-5-cyanophenyl)phenyl]carbazole-2-carbonitrile.
What is the SMILES notation for 3-carbazol-9-yl-9-[4-(2-carbazol-9-yl-5-cyanophenyl)phenyl]carbazole-2-carbonitrile?
The canonical SMILES for 3-carbazol-9-yl-9-[4-(2-carbazol-9-yl-5-cyanophenyl)phenyl]carbazole-2-carbonitrile is N#Cc1ccc(-n2c3ccccc3c3ccccc32)c(-c2ccc(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)c(C#N)cc43)cc2)c1.
What is the InChIKey of 3-carbazol-9-yl-9-[4-(2-carbazol-9-yl-5-cyanophenyl)phenyl]carbazole-2-carbonitrile?
The InChIKey is CLRWHNCHJXKVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29N5/c51-30-32-21-26-48(54-44-17-7-1-11-36(44)37-12-2-8-18-45(37)54)41(27-32)33-22-24-35(25-23-33)53-43-16-6-5-15-40(43)42-29-49(34(31-52)28-50(42)53)55-46-19-9-3-13-38(46)39-14-4-10-20-47(39)55/h1-29H.
What are the key properties of 3-carbazol-9-yl-9-[4-(2-carbazol-9-yl-5-cyanophenyl)phenyl]carbazole-2-carbonitrile?
3-carbazol-9-yl-9-[4-(2-carbazol-9-yl-5-cyanophenyl)phenyl]carbazole-2-carbonitrile has a molecular weight of 699.82 g/mol, XLogP of 12.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbazol-9-yl-9-[4-(2-carbazol-9-yl-5-cyanophenyl)phenyl]carbazole-2-carbonitrile is sourced from PubChem (CID 154958579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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