3,5-bis(1,3,6,8-tetramethylcarbazol-9-yl)benzonitrile

C39H35N3 — CID 137417096

IUPAC3,5-bis(1,3,6,8-tetramethylcarbazol-9-yl)benzonitrile
SMILESCc1cc(C)c2c(c1)c1cc(C)cc(C)c1n2-c1cc(C#N)cc(-n2c3c(C)cc(C)cc3c3cc(C)cc(C)c32)c1
InChIInChI=1S/C39H35N3/c1-21-9-25(5)36-32(13-21)33-14-22(2)10-26(6)37(33)41(36)30-17-29(20-40)18-31(19-30)42-38-27(7)11-23(3)15-34(38)35-16-24(4)12-28(8)39(35)42/h9-19H,1-8H3
InChIKeyDMYLZPCXQBZMDM-UHFFFAOYSA-N
MW545.73 g/mol
LogP10.22
Rot. Bonds2

About 3,5-bis(1,3,6,8-tetramethylcarbazol-9-yl)benzonitrile

3,5-bis(1,3,6,8-tetramethylcarbazol-9-yl)benzonitrile (PubChem CID 137417096) has the molecular formula C39H35N3 and a molecular weight of 545.73 g/mol. Its IUPAC name is 3,5-bis(1,3,6,8-tetramethylcarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name3,5-bis(1,3,6,8-tetramethylcarbazol-9-yl)benzonitrile
PubChem CID137417096
Molecular FormulaC39H35N3
Molecular Weight545.73 g/mol
Exact Mass545.28
IUPAC Name3,5-bis(1,3,6,8-tetramethylcarbazol-9-yl)benzonitrile
SMILESCc1cc(C)c2c(c1)c1cc(C)cc(C)c1n2-c1cc(C#N)cc(-n2c3c(C)cc(C)cc3c3cc(C)cc(C)c32)c1
InChIInChI=1S/C39H35N3/c1-21-9-25(5)36-32(13-21)33-14-22(2)10-26(6)37(33)41(36)30-17-29(20-40)18-31(19-30)42-38-27(7)11-23(3)15-34(38)35-16-24(4)12-28(8)39(35)42/h9-19H,1-8H3
InChIKeyDMYLZPCXQBZMDM-UHFFFAOYSA-N
XLogP10.22
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.73
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(1,3,6,8-tetramethylcarbazol-9-yl)benzonitrile?
The IUPAC name of 3,5-bis(1,3,6,8-tetramethylcarbazol-9-yl)benzonitrile (CID 137417096) is 3,5-bis(1,3,6,8-tetramethylcarbazol-9-yl)benzonitrile.
What is the SMILES notation for 3,5-bis(1,3,6,8-tetramethylcarbazol-9-yl)benzonitrile?
The canonical SMILES for 3,5-bis(1,3,6,8-tetramethylcarbazol-9-yl)benzonitrile is Cc1cc(C)c2c(c1)c1cc(C)cc(C)c1n2-c1cc(C#N)cc(-n2c3c(C)cc(C)cc3c3cc(C)cc(C)c32)c1.
What is the InChIKey of 3,5-bis(1,3,6,8-tetramethylcarbazol-9-yl)benzonitrile?
The InChIKey is DMYLZPCXQBZMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35N3/c1-21-9-25(5)36-32(13-21)33-14-22(2)10-26(6)37(33)41(36)30-17-29(20-40)18-31(19-30)42-38-27(7)11-23(3)15-34(38)35-16-24(4)12-28(8)39(35)42/h9-19H,1-8H3.
What are the key properties of 3,5-bis(1,3,6,8-tetramethylcarbazol-9-yl)benzonitrile?
3,5-bis(1,3,6,8-tetramethylcarbazol-9-yl)benzonitrile has a molecular weight of 545.73 g/mol, XLogP of 10.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(1,3,6,8-tetramethylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 137417096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).