4-[3-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)carbazol-9-yl]benzonitrile

C40H23N3 — CID 146617362

IUPAC4-[3-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)carbazol-9-yl]benzonitrile
SMILESN#Cc1ccc(-n2c3ccccc3c3cc(-c4c5ccc6ccccc6c5nc5c4ccc4ccccc45)ccc32)cc1
InChIInChI=1S/C40H23N3/c41-24-25-13-18-29(19-14-25)43-36-12-6-5-11-32(36)35-23-28(17-22-37(35)43)38-33-20-15-26-7-1-3-9-30(26)39(33)42-40-31-10-4-2-8-27(31)16-21-34(38)40/h1-23H
InChIKeyMPIZFVYJVPXQTE-UHFFFAOYSA-N
MW545.65 g/mol
LogP10.33
Rot. Bonds2

About 4-[3-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)carbazol-9-yl]benzonitrile

4-[3-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)carbazol-9-yl]benzonitrile (PubChem CID 146617362) has the molecular formula C40H23N3 and a molecular weight of 545.65 g/mol. Its IUPAC name is 4-[3-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)carbazol-9-yl]benzonitrile
PubChem CID146617362
Molecular FormulaC40H23N3
Molecular Weight545.65 g/mol
Exact Mass545.19
IUPAC Name4-[3-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)carbazol-9-yl]benzonitrile
SMILESN#Cc1ccc(-n2c3ccccc3c3cc(-c4c5ccc6ccccc6c5nc5c4ccc4ccccc45)ccc32)cc1
InChIInChI=1S/C40H23N3/c41-24-25-13-18-29(19-14-25)43-36-12-6-5-11-32(36)35-23-28(17-22-37(35)43)38-33-20-15-26-7-1-3-9-30(26)39(33)42-40-31-10-4-2-8-27(31)16-21-34(38)40/h1-23H
InChIKeyMPIZFVYJVPXQTE-UHFFFAOYSA-N
XLogP10.33
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.65
LogP ≤ 510.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-[3-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)carbazol-9-yl]benzonitrile with MolForge

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Related Compounds

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4-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
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6-(4-carbazol-9-ylphenyl)-9-phenylcarbazole-2-carbonitrile
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4-[2-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]phenyl]benzonitrile
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4-[6-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile
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4-[3-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)-5-phenanthren-9-ylphenyl]benzonitrile
CID 155711991
4-[3-carbazol-9-yl-6-[3-[9-[6-carbazol-9-yl-9-(3,5-dichlorophenyl)carbazol-3-yl]carbazol-3-yl]carbazol-9-yl]carbazol-9-yl]benzonitrile
CID 134414868
3-[3-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)phenyl]benzonitrile;3-[4-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)phenyl]benzonitrile;4-[3-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)phenyl]benzonitrile;4-[3-[4-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)phenyl]phenyl]benzonitrile
CID 165060318
4-[4-[3-[9-(3-phenylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]benzonitrile
CID 126747004

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)carbazol-9-yl]benzonitrile?
The IUPAC name of 4-[3-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)carbazol-9-yl]benzonitrile (CID 146617362) is 4-[3-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 4-[3-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 4-[3-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)carbazol-9-yl]benzonitrile is N#Cc1ccc(-n2c3ccccc3c3cc(-c4c5ccc6ccccc6c5nc5c4ccc4ccccc45)ccc32)cc1.
What is the InChIKey of 4-[3-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)carbazol-9-yl]benzonitrile?
The InChIKey is MPIZFVYJVPXQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23N3/c41-24-25-13-18-29(19-14-25)43-36-12-6-5-11-32(36)35-23-28(17-22-37(35)43)38-33-20-15-26-7-1-3-9-30(26)39(33)42-40-31-10-4-2-8-27(31)16-21-34(38)40/h1-23H.
What are the key properties of 4-[3-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)carbazol-9-yl]benzonitrile?
4-[3-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)carbazol-9-yl]benzonitrile has a molecular weight of 545.65 g/mol, XLogP of 10.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 146617362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).