3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2,4,5,6-tetrapyridin-2-ylbenzonitrile

C57H35N7 — CID 140966629

IUPAC3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2,4,5,6-tetrapyridin-2-ylbenzonitrile
SMILESN#Cc1c(-c2ccccn2)c(-c2ccccn2)c(-c2ccccn2)c(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc32)c1-c1ccccn1
InChIInChI=1S/C57H35N7/c58-36-44-53(45-20-8-12-30-59-45)55(47-22-10-14-32-61-47)56(48-23-11-15-33-62-48)57(54(44)46-21-9-13-31-60-46)64-50-25-7-5-19-41(50)43-35-38(27-29-52(43)64)37-26-28-51-42(34-37)40-18-4-6-24-49(40)63(51)39-16-2-1-3-17-39/h1-35H
InChIKeyXPUHQYAEMUTFDL-UHFFFAOYSA-N
MW817.96 g/mol
LogP13.67
Rot. Bonds7

About 3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2,4,5,6-tetrapyridin-2-ylbenzonitrile

3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2,4,5,6-tetrapyridin-2-ylbenzonitrile (PubChem CID 140966629) has the molecular formula C57H35N7 and a molecular weight of 817.96 g/mol. Its IUPAC name is 3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2,4,5,6-tetrapyridin-2-ylbenzonitrile.

Molecular Properties

Compound Name3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2,4,5,6-tetrapyridin-2-ylbenzonitrile
PubChem CID140966629
Molecular FormulaC57H35N7
Molecular Weight817.96 g/mol
Exact Mass817.30
IUPAC Name3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2,4,5,6-tetrapyridin-2-ylbenzonitrile
SMILESN#Cc1c(-c2ccccn2)c(-c2ccccn2)c(-c2ccccn2)c(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc32)c1-c1ccccn1
InChIInChI=1S/C57H35N7/c58-36-44-53(45-20-8-12-30-59-45)55(47-22-10-14-32-61-47)56(48-23-11-15-33-62-48)57(54(44)46-21-9-13-31-60-46)64-50-25-7-5-19-41(50)43-35-38(27-29-52(43)64)37-26-28-51-42(34-37)40-18-4-6-24-49(40)63(51)39-16-2-1-3-17-39/h1-35H
InChIKeyXPUHQYAEMUTFDL-UHFFFAOYSA-N
XLogP13.67
TPSA85.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.96
LogP ≤ 513.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2,3,5,6-tetrakis(9-phenylcarbazol-3-yl)benzene-1,4-dicarbonitrile
CID 164744316
3-(9-phenylcarbazol-3-yl)-9-(4-pyridin-2-ylphenyl)carbazole
CID 118967167
9-phenyl-3-[3-[3-(3-pyridin-2-ylphenyl)phenyl]phenyl]carbazole
CID 153423283
5-carbazol-9-yl-4,6-bis(3-pyridin-2-ylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 170010813
3-(9-phenylcarbazol-3-yl)-9-[4-[6-(4-phenylphenyl)-2-(4-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]carbazole
CID 176826323
4,6-di(carbazol-9-yl)-2-(4-cyanophenyl)-5-(9-phenylcarbazol-3-yl)benzene-1,3-dicarbonitrile
CID 146562295
9-phenyl-3-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)carbazole
CID 67952723
4-[2-(4-cyano-2,3,5,6-tetraphenylphenyl)-6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-4-pyridinyl]-2,3,5,6-tetraphenylbenzonitrile;2-[2-(2-cyano-3,4,5,6-tetraphenylphenyl)-6-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-4-pyridinyl]-3,4,5,6-tetraphenylbenzonitrile
CID 157087342
9-[2,6-di(carbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-4-pyridin-2-yl-3-pyridinyl]-3,6-diphenylcarbazole
CID 137368341
4-[2,4,6-tri(carbazol-9-yl)-3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzonitrile
CID 155138603
3,5-bis[3-(3-carbazol-9-ylphenyl)carbazol-9-yl]-2,4,6-tris(pyrido[3,2-b]indol-5-yl)benzonitrile
CID 146530819
2,3,5,6-tetrakis(3-phenylcarbazol-9-yl)-4-(3-pyrido[2,3-b]indol-9-ylphenyl)benzonitrile
CID 139523680

Frequently Asked Questions

What is the IUPAC name of 3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2,4,5,6-tetrapyridin-2-ylbenzonitrile?
The IUPAC name of 3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2,4,5,6-tetrapyridin-2-ylbenzonitrile (CID 140966629) is 3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2,4,5,6-tetrapyridin-2-ylbenzonitrile.
What is the SMILES notation for 3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2,4,5,6-tetrapyridin-2-ylbenzonitrile?
The canonical SMILES for 3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2,4,5,6-tetrapyridin-2-ylbenzonitrile is N#Cc1c(-c2ccccn2)c(-c2ccccn2)c(-c2ccccn2)c(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc32)c1-c1ccccn1.
What is the InChIKey of 3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2,4,5,6-tetrapyridin-2-ylbenzonitrile?
The InChIKey is XPUHQYAEMUTFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H35N7/c58-36-44-53(45-20-8-12-30-59-45)55(47-22-10-14-32-61-47)56(48-23-11-15-33-62-48)57(54(44)46-21-9-13-31-60-46)64-50-25-7-5-19-41(50)43-35-38(27-29-52(43)64)37-26-28-51-42(34-37)40-18-4-6-24-49(40)63(51)39-16-2-1-3-17-39/h1-35H.
What are the key properties of 3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2,4,5,6-tetrapyridin-2-ylbenzonitrile?
3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2,4,5,6-tetrapyridin-2-ylbenzonitrile has a molecular weight of 817.96 g/mol, XLogP of 13.67, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2,4,5,6-tetrapyridin-2-ylbenzonitrile is sourced from PubChem (CID 140966629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).