2,6-di(carbazol-9-yl)-4-[3-(2,2-dimethylpropyl)phenyl]-3,5-bis(pyrido[3,4-b]indol-9-yl)benzonitrile

C64H45N7 — CID 146631490

IUPAC2,6-di(carbazol-9-yl)-4-[3-(2,2-dimethylpropyl)phenyl]-3,5-bis(pyrido[3,4-b]indol-9-yl)benzonitrile
SMILESCC(C)(C)Cc1cccc(-c2c(-n3c4ccccc4c4ccncc43)c(-n3c4ccccc4c4ccccc43)c(C#N)c(-n3c4ccccc4c4ccccc43)c2-n2c3ccccc3c3ccncc32)c1
InChIInChI=1S/C64H45N7/c1-64(2,3)36-40-17-16-18-41(35-40)59-62(70-55-29-14-8-23-46(55)48-31-33-66-38-57(48)70)60(68-51-25-10-4-19-42(51)43-20-5-11-26-52(43)68)50(37-65)61(69-53-27-12-6-21-44(53)45-22-7-13-28-54(45)69)63(59)71-56-30-15-9-24-47(56)49-32-34-67-39-58(49)71/h4-35,38-39H,36H2,1-3H3
InChIKeyNNXXNMQNUUZWQO-UHFFFAOYSA-N
MW912.11 g/mol
LogP15.99
Rot. Bonds6

About 2,6-di(carbazol-9-yl)-4-[3-(2,2-dimethylpropyl)phenyl]-3,5-bis(pyrido[3,4-b]indol-9-yl)benzonitrile

2,6-di(carbazol-9-yl)-4-[3-(2,2-dimethylpropyl)phenyl]-3,5-bis(pyrido[3,4-b]indol-9-yl)benzonitrile (PubChem CID 146631490) has the molecular formula C64H45N7 and a molecular weight of 912.11 g/mol. Its IUPAC name is 2,6-di(carbazol-9-yl)-4-[3-(2,2-dimethylpropyl)phenyl]-3,5-bis(pyrido[3,4-b]indol-9-yl)benzonitrile.

Molecular Properties

Compound Name2,6-di(carbazol-9-yl)-4-[3-(2,2-dimethylpropyl)phenyl]-3,5-bis(pyrido[3,4-b]indol-9-yl)benzonitrile
PubChem CID146631490
Molecular FormulaC64H45N7
Molecular Weight912.11 g/mol
Exact Mass911.37
IUPAC Name2,6-di(carbazol-9-yl)-4-[3-(2,2-dimethylpropyl)phenyl]-3,5-bis(pyrido[3,4-b]indol-9-yl)benzonitrile
SMILESCC(C)(C)Cc1cccc(-c2c(-n3c4ccccc4c4ccncc43)c(-n3c4ccccc4c4ccccc43)c(C#N)c(-n3c4ccccc4c4ccccc43)c2-n2c3ccccc3c3ccncc32)c1
InChIInChI=1S/C64H45N7/c1-64(2,3)36-40-17-16-18-41(35-40)59-62(70-55-29-14-8-23-46(55)48-31-33-66-38-57(48)70)60(68-51-25-10-4-19-42(51)43-20-5-11-26-52(43)68)50(37-65)61(69-53-27-12-6-21-44(53)45-22-7-13-28-54(45)69)63(59)71-56-30-15-9-24-47(56)49-32-34-67-39-58(49)71/h4-35,38-39H,36H2,1-3H3
InChIKeyNNXXNMQNUUZWQO-UHFFFAOYSA-N
XLogP15.99
TPSA69.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.11
LogP ≤ 515.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3,5-di(carbazol-9-yl)-4-[3-(2,2-dimethylpropyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 153496727
2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-di(carbazol-9-yl)-4-[3-(2,2-dimethylpropyl)phenyl]benzonitrile
CID 153496723
2,6-di(carbazol-9-yl)-3,5-bis(3,6-ditert-butylcarbazol-9-yl)-4-phenylbenzonitrile
CID 137369191
1,1,3,3-tetramethyl-5,6-bis(6-phenylpyrido[3,4-b]indol-9-yl)-2-benzofuran-4,7-dicarbonitrile
CID 122607642
2,3,5,6-tetrakis(3,6-diphenylcarbazol-9-yl)-4-(2-pyrido[4,3-b]indol-5-ylphenyl)benzonitrile
CID 139507191
2,6-di(carbazol-9-yl)-4-(2,4-ditert-butylphenyl)-3-pyrido[2,3-b]indol-9-yl-5-pyrido[3,4-b]indol-9-ylbenzonitrile
CID 146630889
4-([1]benzothiolo[2,3-c]pyridin-7-yl)-2,3,5,6-tetrakis(1-methylcarbazol-9-yl)benzonitrile
CID 139368589
methane;2,3,5,6-tetrakis(3-tert-butylcarbazol-9-yl)-4-[2-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]benzonitrile;2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)-4-(4-pyrido[3,4-b]indol-9-ylphenyl)benzonitrile;2,3,5,6-tetrakis(3-phenylcarbazol-9-yl)-4-(2-pyrido[4,3-b]indol-5-ylphenyl)benzonitrile
CID 157460993
2,6-di(carbazol-9-yl)-3,5-bis(4-carbazol-9-yl-3-pyridinyl)benzonitrile
CID 139523829
2,3,5,6-tetra(carbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile
CID 156678674
3,5-di(carbazol-9-yl)-2,4,6-tris(3,6-ditert-butylcarbazol-9-yl)benzonitrile
CID 155797997
2,6-di(carbazol-9-yl)-4-(2,6-dimethylphenyl)-3,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile
CID 146631082

Frequently Asked Questions

What is the IUPAC name of 2,6-di(carbazol-9-yl)-4-[3-(2,2-dimethylpropyl)phenyl]-3,5-bis(pyrido[3,4-b]indol-9-yl)benzonitrile?
The IUPAC name of 2,6-di(carbazol-9-yl)-4-[3-(2,2-dimethylpropyl)phenyl]-3,5-bis(pyrido[3,4-b]indol-9-yl)benzonitrile (CID 146631490) is 2,6-di(carbazol-9-yl)-4-[3-(2,2-dimethylpropyl)phenyl]-3,5-bis(pyrido[3,4-b]indol-9-yl)benzonitrile.
What is the SMILES notation for 2,6-di(carbazol-9-yl)-4-[3-(2,2-dimethylpropyl)phenyl]-3,5-bis(pyrido[3,4-b]indol-9-yl)benzonitrile?
The canonical SMILES for 2,6-di(carbazol-9-yl)-4-[3-(2,2-dimethylpropyl)phenyl]-3,5-bis(pyrido[3,4-b]indol-9-yl)benzonitrile is CC(C)(C)Cc1cccc(-c2c(-n3c4ccccc4c4ccncc43)c(-n3c4ccccc4c4ccccc43)c(C#N)c(-n3c4ccccc4c4ccccc43)c2-n2c3ccccc3c3ccncc32)c1.
What is the InChIKey of 2,6-di(carbazol-9-yl)-4-[3-(2,2-dimethylpropyl)phenyl]-3,5-bis(pyrido[3,4-b]indol-9-yl)benzonitrile?
The InChIKey is NNXXNMQNUUZWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H45N7/c1-64(2,3)36-40-17-16-18-41(35-40)59-62(70-55-29-14-8-23-46(55)48-31-33-66-38-57(48)70)60(68-51-25-10-4-19-42(51)43-20-5-11-26-52(43)68)50(37-65)61(69-53-27-12-6-21-44(53)45-22-7-13-28-54(45)69)63(59)71-56-30-15-9-24-47(56)49-32-34-67-39-58(49)71/h4-35,38-39H,36H2,1-3H3.
What are the key properties of 2,6-di(carbazol-9-yl)-4-[3-(2,2-dimethylpropyl)phenyl]-3,5-bis(pyrido[3,4-b]indol-9-yl)benzonitrile?
2,6-di(carbazol-9-yl)-4-[3-(2,2-dimethylpropyl)phenyl]-3,5-bis(pyrido[3,4-b]indol-9-yl)benzonitrile has a molecular weight of 912.11 g/mol, XLogP of 15.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-di(carbazol-9-yl)-4-[3-(2,2-dimethylpropyl)phenyl]-3,5-bis(pyrido[3,4-b]indol-9-yl)benzonitrile is sourced from PubChem (CID 146631490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).