2-carbazol-9-yl-5-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,4-dicarbonitrile

C50H29N5 — CID 122414458

IUPAC2-carbazol-9-yl-5-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,4-dicarbonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3c(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cccc32)c(C#N)cc1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C50H29N5/c51-30-33-29-49(34(31-52)28-48(33)54-43-21-9-4-15-37(43)38-16-5-10-22-44(38)54)55-45-23-11-7-18-40(45)50-36(19-12-24-47(50)55)32-25-26-46-41(27-32)39-17-6-8-20-42(39)53(46)35-13-2-1-3-14-35/h1-29H
InChIKeySJZAEHGMUHMRKD-UHFFFAOYSA-N
MW699.82 g/mol
LogP12.39
Rot. Bonds4

About 2-carbazol-9-yl-5-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,4-dicarbonitrile

2-carbazol-9-yl-5-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,4-dicarbonitrile (PubChem CID 122414458) has the molecular formula C50H29N5 and a molecular weight of 699.82 g/mol. Its IUPAC name is 2-carbazol-9-yl-5-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,4-dicarbonitrile.

Molecular Properties

Compound Name2-carbazol-9-yl-5-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,4-dicarbonitrile
PubChem CID122414458
Molecular FormulaC50H29N5
Molecular Weight699.82 g/mol
Exact Mass699.24
IUPAC Name2-carbazol-9-yl-5-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,4-dicarbonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3c(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cccc32)c(C#N)cc1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C50H29N5/c51-30-33-29-49(34(31-52)28-48(33)54-43-21-9-4-15-37(43)38-16-5-10-22-44(38)54)55-45-23-11-7-18-40(45)50-36(19-12-24-47(50)55)32-25-26-46-41(27-32)39-17-6-8-20-42(39)53(46)35-13-2-1-3-14-35/h1-29H
InChIKeySJZAEHGMUHMRKD-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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Related Compounds

2-(9-phenylcarbazol-3-yl)-4-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile
CID 122414489
2-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-4-yl)phenyl]carbazol-3-yl]benzonitrile
CID 155232661
2-methyl-3-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,4-dicarbonitrile
CID 122414448
4,5,6-tri(carbazol-9-yl)-2-[4-[9-(2-carbazol-9-yl-4,5-dicyanophenyl)carbazol-3-yl]carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 130193086
4-[3-[9-(4-cyanophenyl)carbazol-4-yl]carbazol-9-yl]benzonitrile
CID 122384230
2-[3-methoxy-5-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,4-dicarbonitrile
CID 122418295
3-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-4-yl]-9-phenylcarbazole
CID 118528300
9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-4-yl]carbazole
CID 146187387
2-[5-(6,9-diphenylcarbazol-3-yl)-3-phenylcarbazol-9-yl]-5-isocyanobenzonitrile
CID 158635071
4-(9-phenylcarbazol-3-yl)-9-[3-(4-phenylphenyl)phenyl]carbazole
CID 165386055
3-[9-[2-carbazol-9-yl-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-4-yl]-9-phenylcarbazole
CID 121401468
4-(9-phenylcarbazol-3-yl)-9-[4-phenyl-6-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]-1,3,5-triazin-2-yl]carbazole
CID 137470533

Frequently Asked Questions

What is the IUPAC name of 2-carbazol-9-yl-5-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,4-dicarbonitrile?
The IUPAC name of 2-carbazol-9-yl-5-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,4-dicarbonitrile (CID 122414458) is 2-carbazol-9-yl-5-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,4-dicarbonitrile.
What is the SMILES notation for 2-carbazol-9-yl-5-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,4-dicarbonitrile?
The canonical SMILES for 2-carbazol-9-yl-5-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,4-dicarbonitrile is N#Cc1cc(-n2c3ccccc3c3c(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cccc32)c(C#N)cc1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 2-carbazol-9-yl-5-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,4-dicarbonitrile?
The InChIKey is SJZAEHGMUHMRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29N5/c51-30-33-29-49(34(31-52)28-48(33)54-43-21-9-4-15-37(43)38-16-5-10-22-44(38)54)55-45-23-11-7-18-40(45)50-36(19-12-24-47(50)55)32-25-26-46-41(27-32)39-17-6-8-20-42(39)53(46)35-13-2-1-3-14-35/h1-29H.
What are the key properties of 2-carbazol-9-yl-5-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,4-dicarbonitrile?
2-carbazol-9-yl-5-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,4-dicarbonitrile 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 2-carbazol-9-yl-5-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,4-dicarbonitrile is sourced from PubChem (CID 122414458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).