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

C50H29N5 — CID 154958894

IUPAC9-[3-[2-(4-carbazol-9-ylcarbazol-9-yl)phenyl]-4-cyanophenyl]carbazole-3-carbonitrile
SMILESN#Cc1ccc2c(c1)c1ccccc1n2-c1ccc(C#N)c(-c2ccccc2-n2c3ccccc3c3c(-n4c5ccccc5c5ccccc54)cccc32)c1
InChIInChI=1S/C50H29N5/c51-30-32-24-27-47-41(28-32)38-15-4-6-17-42(38)53(47)34-26-25-33(31-52)40(29-34)37-14-3-9-20-45(37)55-46-21-10-5-16-39(46)50-48(22-11-23-49(50)55)54-43-18-7-1-12-35(43)36-13-2-8-19-44(36)54/h1-29H
InChIKeyZMMJWNHJXHMGCM-UHFFFAOYSA-N
MW699.82 g/mol
LogP12.39
Rot. Bonds4

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

9-[3-[2-(4-carbazol-9-ylcarbazol-9-yl)phenyl]-4-cyanophenyl]carbazole-3-carbonitrile (PubChem CID 154958894) has the molecular formula C50H29N5 and a molecular weight of 699.82 g/mol. Its IUPAC name is 9-[3-[2-(4-carbazol-9-ylcarbazol-9-yl)phenyl]-4-cyanophenyl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[3-[2-(4-carbazol-9-ylcarbazol-9-yl)phenyl]-4-cyanophenyl]carbazole-3-carbonitrile
PubChem CID154958894
Molecular FormulaC50H29N5
Molecular Weight699.82 g/mol
Exact Mass699.24
IUPAC Name9-[3-[2-(4-carbazol-9-ylcarbazol-9-yl)phenyl]-4-cyanophenyl]carbazole-3-carbonitrile
SMILESN#Cc1ccc2c(c1)c1ccccc1n2-c1ccc(C#N)c(-c2ccccc2-n2c3ccccc3c3c(-n4c5ccccc5c5ccccc54)cccc32)c1
InChIInChI=1S/C50H29N5/c51-30-32-24-27-47-41(28-32)38-15-4-6-17-42(38)53(47)34-26-25-33(31-52)40(29-34)37-14-3-9-20-45(37)55-46-21-10-5-16-39(46)50-48(22-11-23-49(50)55)54-43-18-7-1-12-35(43)36-13-2-8-19-44(36)54/h1-29H
InChIKeyZMMJWNHJXHMGCM-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

9-[2-[2-cyano-5-[4-(4-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155080052
3-(5-carbazol-9-yl-2-cyanophenyl)-4-(2-carbazol-9-ylphenyl)benzonitrile
CID 155079777
3-carbazol-9-yl-4-[2-(5-carbazol-9-yl-2-cyanophenyl)phenyl]benzonitrile
CID 155080664
9-[9-[4-(2-carbazol-9-yl-5-cyanophenyl)phenyl]carbazol-4-yl]carbazole-3-carbonitrile
CID 147828212
9-[4-[4-cyano-3-[2-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-2-carbonitrile
CID 155080950
9-[2-[2-cyano-5-[4-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-2-carbonitrile
CID 155080988
9-[3-[2-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-2-cyanophenyl]carbazole-3-carbonitrile
CID 154958508
9-[9-[2-(3-carbazol-9-ylphenyl)-6-cyanophenyl]carbazol-4-yl]carbazole-3-carbonitrile
CID 154958107
9-[2-[3-(4-carbazol-9-ylphenyl)-4-cyanophenyl]phenyl]carbazole-3-carbonitrile
CID 155081345
9-[9-[4-(2-carbazol-9-yl-4-cyanophenyl)phenyl]carbazol-4-yl]carbazole-3-carbonitrile
CID 149264127
9-[4-[5-(2-carbazol-9-ylphenyl)-2-cyanophenyl]phenyl]carbazole-3-carbonitrile
CID 155079728
9-[4-isocyano-3-[2-[2-(4-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604005

Frequently Asked Questions

What is the IUPAC name of 9-[3-[2-(4-carbazol-9-ylcarbazol-9-yl)phenyl]-4-cyanophenyl]carbazole-3-carbonitrile?
The IUPAC name of 9-[3-[2-(4-carbazol-9-ylcarbazol-9-yl)phenyl]-4-cyanophenyl]carbazole-3-carbonitrile (CID 154958894) is 9-[3-[2-(4-carbazol-9-ylcarbazol-9-yl)phenyl]-4-cyanophenyl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[3-[2-(4-carbazol-9-ylcarbazol-9-yl)phenyl]-4-cyanophenyl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[3-[2-(4-carbazol-9-ylcarbazol-9-yl)phenyl]-4-cyanophenyl]carbazole-3-carbonitrile is N#Cc1ccc2c(c1)c1ccccc1n2-c1ccc(C#N)c(-c2ccccc2-n2c3ccccc3c3c(-n4c5ccccc5c5ccccc54)cccc32)c1.
What is the InChIKey of 9-[3-[2-(4-carbazol-9-ylcarbazol-9-yl)phenyl]-4-cyanophenyl]carbazole-3-carbonitrile?
The InChIKey is ZMMJWNHJXHMGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29N5/c51-30-32-24-27-47-41(28-32)38-15-4-6-17-42(38)53(47)34-26-25-33(31-52)40(29-34)37-14-3-9-20-45(37)55-46-21-10-5-16-39(46)50-48(22-11-23-49(50)55)54-43-18-7-1-12-35(43)36-13-2-8-19-44(36)54/h1-29H.
What are the key properties of 9-[3-[2-(4-carbazol-9-ylcarbazol-9-yl)phenyl]-4-cyanophenyl]carbazole-3-carbonitrile?
9-[3-[2-(4-carbazol-9-ylcarbazol-9-yl)phenyl]-4-cyanophenyl]carbazole-3-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 9-[3-[2-(4-carbazol-9-ylcarbazol-9-yl)phenyl]-4-cyanophenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 154958894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).