3-amino-2,4-di(carbazol-9-yl)-6-(3,4-dihydrocarbazol-9-yl)-5-phenylbenzonitrile

C49H33N5 — CID 166727182

IUPAC3-amino-2,4-di(carbazol-9-yl)-6-(3,4-dihydrocarbazol-9-yl)-5-phenylbenzonitrile
SMILESN#Cc1c(-n2c3c(c4ccccc42)CCC=C3)c(-c2ccccc2)c(-n2c3ccccc3c3ccccc32)c(N)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C49H33N5/c50-30-38-47(52-39-24-10-4-18-32(39)33-19-5-11-25-40(33)52)45(31-16-2-1-3-17-31)49(54-43-28-14-8-22-36(43)37-23-9-15-29-44(37)54)46(51)48(38)53-41-26-12-6-20-34(41)35-21-7-13-27-42(35)53/h1-4,6-18,20-29H,5,19,51H2
InChIKeySTOPQVJKSRCQHG-UHFFFAOYSA-N
MW691.84 g/mol
LogP11.90
Rot. Bonds4

About 3-amino-2,4-di(carbazol-9-yl)-6-(3,4-dihydrocarbazol-9-yl)-5-phenylbenzonitrile

3-amino-2,4-di(carbazol-9-yl)-6-(3,4-dihydrocarbazol-9-yl)-5-phenylbenzonitrile (PubChem CID 166727182) has the molecular formula C49H33N5 and a molecular weight of 691.84 g/mol. Its IUPAC name is 3-amino-2,4-di(carbazol-9-yl)-6-(3,4-dihydrocarbazol-9-yl)-5-phenylbenzonitrile.

Molecular Properties

Compound Name3-amino-2,4-di(carbazol-9-yl)-6-(3,4-dihydrocarbazol-9-yl)-5-phenylbenzonitrile
PubChem CID166727182
Molecular FormulaC49H33N5
Molecular Weight691.84 g/mol
Exact Mass691.27
IUPAC Name3-amino-2,4-di(carbazol-9-yl)-6-(3,4-dihydrocarbazol-9-yl)-5-phenylbenzonitrile
SMILESN#Cc1c(-n2c3c(c4ccccc42)CCC=C3)c(-c2ccccc2)c(-n2c3ccccc3c3ccccc32)c(N)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C49H33N5/c50-30-38-47(52-39-24-10-4-18-32(39)33-19-5-11-25-40(33)52)45(31-16-2-1-3-17-31)49(54-43-28-14-8-22-36(43)37-23-9-15-29-44(37)54)46(51)48(38)53-41-26-12-6-20-34(41)35-21-7-13-27-42(35)53/h1-4,6-18,20-29H,5,19,51H2
InChIKeySTOPQVJKSRCQHG-UHFFFAOYSA-N
XLogP11.90
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.84
LogP ≤ 511.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-carbazol-9-yl-6-(3,4-dihydrocarbazol-9-yl)-5-phenylbenzene-1,3-dicarbonitrile
CID 166727336
2,5-diphenyl-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-6-[3-(9-phenyl-5,6-dihydrocarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 163897898
2-(3,4-dihydrocarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 118983962
4,6-di(carbazol-9-yl)-2-(3,4-dihydrocarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 146580320
2-benzo[a]carbazol-11-yl-4-carbazol-9-yl-5-dibenzofuran-2-yl-6-(3,4-dihydrocarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 146562431
4-(3-tert-butylphenyl)-2-carbazol-9-yl-6-(3,4-dihydrocarbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-3-(3,6-diphenyl-3,4-dihydrocarbazol-9-yl)benzonitrile
CID 166874656
5-[2,4,5-tri(carbazol-9-yl)-3-(3,4-dihydrocarbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile
CID 145186417
9-[4-[3-[4-(3,4-dihydrocarbazol-9-yl)phenyl]-2,4,6-trifluoro-5-phenylphenyl]phenyl]carbazole
CID 142867828
4,5-di(carbazol-9-yl)-3,6-diphenylbenzene-1,2-dicarbonitrile
CID 154596882
3,5-bis(3,4-dihydrocarbazol-9-yl)benzonitrile
CID 174292944
4-carbazol-9-yl-6-(3,4-dihydrocarbazol-9-yl)-5-(4-methylphenyl)-2-(22-oxa-12-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19-decaen-12-yl)benzene-1,3-dicarbonitrile
CID 146562032
3,4,5-tri(carbazol-9-yl)-2,6-diphenylbenzonitrile
CID 139441874

Frequently Asked Questions

What is the IUPAC name of 3-amino-2,4-di(carbazol-9-yl)-6-(3,4-dihydrocarbazol-9-yl)-5-phenylbenzonitrile?
The IUPAC name of 3-amino-2,4-di(carbazol-9-yl)-6-(3,4-dihydrocarbazol-9-yl)-5-phenylbenzonitrile (CID 166727182) is 3-amino-2,4-di(carbazol-9-yl)-6-(3,4-dihydrocarbazol-9-yl)-5-phenylbenzonitrile.
What is the SMILES notation for 3-amino-2,4-di(carbazol-9-yl)-6-(3,4-dihydrocarbazol-9-yl)-5-phenylbenzonitrile?
The canonical SMILES for 3-amino-2,4-di(carbazol-9-yl)-6-(3,4-dihydrocarbazol-9-yl)-5-phenylbenzonitrile is N#Cc1c(-n2c3c(c4ccccc42)CCC=C3)c(-c2ccccc2)c(-n2c3ccccc3c3ccccc32)c(N)c1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 3-amino-2,4-di(carbazol-9-yl)-6-(3,4-dihydrocarbazol-9-yl)-5-phenylbenzonitrile?
The InChIKey is STOPQVJKSRCQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33N5/c50-30-38-47(52-39-24-10-4-18-32(39)33-19-5-11-25-40(33)52)45(31-16-2-1-3-17-31)49(54-43-28-14-8-22-36(43)37-23-9-15-29-44(37)54)46(51)48(38)53-41-26-12-6-20-34(41)35-21-7-13-27-42(35)53/h1-4,6-18,20-29H,5,19,51H2.
What are the key properties of 3-amino-2,4-di(carbazol-9-yl)-6-(3,4-dihydrocarbazol-9-yl)-5-phenylbenzonitrile?
3-amino-2,4-di(carbazol-9-yl)-6-(3,4-dihydrocarbazol-9-yl)-5-phenylbenzonitrile has a molecular weight of 691.84 g/mol, XLogP of 11.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2,4-di(carbazol-9-yl)-6-(3,4-dihydrocarbazol-9-yl)-5-phenylbenzonitrile is sourced from PubChem (CID 166727182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).