5-carbazol-9-yl-4-methanimidoyl-2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile

C44H27N5 — CID 121307162

IUPAC5-carbazol-9-yl-4-methanimidoyl-2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile
SMILES[H]/N=C/c1cc(-n2c3ccccc3c3c4c5ccccc5n(-c5ccccc5)c4ccc32)c(C#N)cc1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C44H27N5/c45-26-28-25-42(29(27-46)24-41(28)48-35-18-8-4-14-31(35)32-15-5-9-19-36(32)48)49-38-21-11-7-17-34(38)44-40(49)23-22-39-43(44)33-16-6-10-20-37(33)47(39)30-12-2-1-3-13-30/h1-26,45H/b45-26+
InChIKeyGXHXJBHAIQYJAB-JJHRWBALSA-N
MW625.74 g/mol
LogP10.85
Rot. Bonds4

About 5-carbazol-9-yl-4-methanimidoyl-2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile

5-carbazol-9-yl-4-methanimidoyl-2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile (PubChem CID 121307162) has the molecular formula C44H27N5 and a molecular weight of 625.74 g/mol. Its IUPAC name is 5-carbazol-9-yl-4-methanimidoyl-2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile.

Molecular Properties

Compound Name5-carbazol-9-yl-4-methanimidoyl-2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile
PubChem CID121307162
Molecular FormulaC44H27N5
Molecular Weight625.74 g/mol
Exact Mass625.23
IUPAC Name5-carbazol-9-yl-4-methanimidoyl-2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile
SMILES[H]/N=C/c1cc(-n2c3ccccc3c3c4c5ccccc5n(-c5ccccc5)c4ccc32)c(C#N)cc1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C44H27N5/c45-26-28-25-42(29(27-46)24-41(28)48-35-18-8-4-14-31(35)32-15-5-9-19-36(32)48)49-38-21-11-7-17-34(38)44-40(49)23-22-39-43(44)33-16-6-10-20-37(33)47(39)30-12-2-1-3-13-30/h1-26,45H/b45-26+
InChIKeyGXHXJBHAIQYJAB-JJHRWBALSA-N
XLogP10.85
TPSA62.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.74
LogP ≤ 510.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5-carbazol-9-yl-4-methanimidoyl-2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile with MolForge

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Related Compounds

4-carbazol-9-yl-3-methanimidoyl-5-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzonitrile
CID 121307462
4-isocyano-2,5-bis(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile
CID 153461867
2-carbazol-9-yl-5-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,4-dicarbonitrile
CID 122414458
[2-carbazol-9-yl-4-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-5-methanimidoylphenyl]methanimine
CID 121307478
3,4-bis(benzo[c]carbazol-7-yl)-5-methanimidoylbenzonitrile
CID 121307202
[5-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-2-carbazol-9-yl-3-methanimidoylphenyl]methanimine
CID 121307476
2,5-bis(24-phenyl-9,24-diazahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaen-9-yl)benzene-1,4-dicarbonitrile
CID 121328528
4-(5-phenylindolo[3,2-c]carbazol-12-yl)naphthalene-1-carbonitrile
CID 170268509
4-phenyl-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 170050483
4-isocyano-2,5-bis(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 153461944
3,4-di(carbazol-9-yl)-9-phenylcarbazole-1-carbonitrile
CID 155131704
4-benzo[c]carbazol-7-yl-6-(3-carbazol-9-ylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 121329310

Frequently Asked Questions

What is the IUPAC name of 5-carbazol-9-yl-4-methanimidoyl-2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile?
The IUPAC name of 5-carbazol-9-yl-4-methanimidoyl-2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile (CID 121307162) is 5-carbazol-9-yl-4-methanimidoyl-2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile.
What is the SMILES notation for 5-carbazol-9-yl-4-methanimidoyl-2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile?
The canonical SMILES for 5-carbazol-9-yl-4-methanimidoyl-2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile is [H]/N=C/c1cc(-n2c3ccccc3c3c4c5ccccc5n(-c5ccccc5)c4ccc32)c(C#N)cc1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 5-carbazol-9-yl-4-methanimidoyl-2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile?
The InChIKey is GXHXJBHAIQYJAB-JJHRWBALSA-N. The full InChI is InChI=1S/C44H27N5/c45-26-28-25-42(29(27-46)24-41(28)48-35-18-8-4-14-31(35)32-15-5-9-19-36(32)48)49-38-21-11-7-17-34(38)44-40(49)23-22-39-43(44)33-16-6-10-20-37(33)47(39)30-12-2-1-3-13-30/h1-26,45H/b45-26+.
What are the key properties of 5-carbazol-9-yl-4-methanimidoyl-2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile?
5-carbazol-9-yl-4-methanimidoyl-2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile has a molecular weight of 625.74 g/mol, XLogP of 10.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-carbazol-9-yl-4-methanimidoyl-2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile is sourced from PubChem (CID 121307162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).