5-(aziridin-2-yl)-2-[3,6-bis(4-phenylphenyl)carbazol-9-yl]-3-methylbenzonitrile

C46H33N3 — CID 134447561

IUPAC5-(aziridin-2-yl)-2-[3,6-bis(4-phenylphenyl)carbazol-9-yl]-3-methylbenzonitrile
SMILESCc1cc(C2CN2)cc(C#N)c1-n1c2ccc(-c3ccc(-c4ccccc4)cc3)cc2c2cc(-c3ccc(-c4ccccc4)cc3)ccc21
InChIInChI=1S/C46H33N3/c1-30-24-39(43-29-48-43)25-40(28-47)46(30)49-44-22-20-37(35-16-12-33(13-17-35)31-8-4-2-5-9-31)26-41(44)42-27-38(21-23-45(42)49)36-18-14-34(15-19-36)32-10-6-3-7-11-32/h2-27,43,48H,29H2,1H3
InChIKeyHTKQDPFAZMMSBV-UHFFFAOYSA-N
MW627.79 g/mol
LogP11.28
Rot. Bonds6

About 5-(aziridin-2-yl)-2-[3,6-bis(4-phenylphenyl)carbazol-9-yl]-3-methylbenzonitrile

5-(aziridin-2-yl)-2-[3,6-bis(4-phenylphenyl)carbazol-9-yl]-3-methylbenzonitrile (PubChem CID 134447561) has the molecular formula C46H33N3 and a molecular weight of 627.79 g/mol. Its IUPAC name is 5-(aziridin-2-yl)-2-[3,6-bis(4-phenylphenyl)carbazol-9-yl]-3-methylbenzonitrile.

Molecular Properties

Compound Name5-(aziridin-2-yl)-2-[3,6-bis(4-phenylphenyl)carbazol-9-yl]-3-methylbenzonitrile
PubChem CID134447561
Molecular FormulaC46H33N3
Molecular Weight627.79 g/mol
Exact Mass627.27
IUPAC Name5-(aziridin-2-yl)-2-[3,6-bis(4-phenylphenyl)carbazol-9-yl]-3-methylbenzonitrile
SMILESCc1cc(C2CN2)cc(C#N)c1-n1c2ccc(-c3ccc(-c4ccccc4)cc3)cc2c2cc(-c3ccc(-c4ccccc4)cc3)ccc21
InChIInChI=1S/C46H33N3/c1-30-24-39(43-29-48-43)25-40(28-47)46(30)49-44-22-20-37(35-16-12-33(13-17-35)31-8-4-2-5-9-31)26-41(44)42-27-38(21-23-45(42)49)36-18-14-34(15-19-36)32-10-6-3-7-11-32/h2-27,43,48H,29H2,1H3
InChIKeyHTKQDPFAZMMSBV-UHFFFAOYSA-N
XLogP11.28
TPSA50.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.79
LogP ≤ 511.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-(3,6-diphenylcarbazol-9-yl)-3-isocyano-4,5-dimethylbenzonitrile
CID 140705080
2,5-bis(3,6-dimethylcarbazol-9-yl)-3,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,4-dicarbonitrile
CID 154601716
3,5-bis(3,6-diphenylcarbazol-9-yl)-2,4,6-triphenylbenzonitrile
CID 137369312
1,2-bis(3,6-diphenylcarbazol-9-yl)-9-phenylcarbazole-3-carbonitrile
CID 155131718
3-carbazol-9-yl-4-methyl-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile
CID 121307289
3,4-bis(3,6-diphenylcarbazol-9-yl)dibenzofuran-2-carbonitrile
CID 155139713
3-carbazol-9-yl-5-isocyano-2,4-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 170670776
2,5-di(carbazol-9-yl)-4,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 167015442
5-isocyano-2,4-bis[3-methyl-6-(4-methylphenyl)carbazol-9-yl]-3-phenylbenzonitrile
CID 170670810
2,6-di(carbazol-9-yl)-4-(2,6-dimethylphenyl)-3,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile
CID 146631082
1,4-bis(3,6-diphenylcarbazol-9-yl)dibenzofuran-2-carbonitrile
CID 155139834
4-[3-(4-cyanophenyl)-2,4,6-tris(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile
CID 138675036

Frequently Asked Questions

What is the IUPAC name of 5-(aziridin-2-yl)-2-[3,6-bis(4-phenylphenyl)carbazol-9-yl]-3-methylbenzonitrile?
The IUPAC name of 5-(aziridin-2-yl)-2-[3,6-bis(4-phenylphenyl)carbazol-9-yl]-3-methylbenzonitrile (CID 134447561) is 5-(aziridin-2-yl)-2-[3,6-bis(4-phenylphenyl)carbazol-9-yl]-3-methylbenzonitrile.
What is the SMILES notation for 5-(aziridin-2-yl)-2-[3,6-bis(4-phenylphenyl)carbazol-9-yl]-3-methylbenzonitrile?
The canonical SMILES for 5-(aziridin-2-yl)-2-[3,6-bis(4-phenylphenyl)carbazol-9-yl]-3-methylbenzonitrile is Cc1cc(C2CN2)cc(C#N)c1-n1c2ccc(-c3ccc(-c4ccccc4)cc3)cc2c2cc(-c3ccc(-c4ccccc4)cc3)ccc21.
What is the InChIKey of 5-(aziridin-2-yl)-2-[3,6-bis(4-phenylphenyl)carbazol-9-yl]-3-methylbenzonitrile?
The InChIKey is HTKQDPFAZMMSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H33N3/c1-30-24-39(43-29-48-43)25-40(28-47)46(30)49-44-22-20-37(35-16-12-33(13-17-35)31-8-4-2-5-9-31)26-41(44)42-27-38(21-23-45(42)49)36-18-14-34(15-19-36)32-10-6-3-7-11-32/h2-27,43,48H,29H2,1H3.
What are the key properties of 5-(aziridin-2-yl)-2-[3,6-bis(4-phenylphenyl)carbazol-9-yl]-3-methylbenzonitrile?
5-(aziridin-2-yl)-2-[3,6-bis(4-phenylphenyl)carbazol-9-yl]-3-methylbenzonitrile has a molecular weight of 627.79 g/mol, XLogP of 11.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aziridin-2-yl)-2-[3,6-bis(4-phenylphenyl)carbazol-9-yl]-3-methylbenzonitrile is sourced from PubChem (CID 134447561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).