4-[6-(5-phenylindolo[3,2-b]indol-10-yl)pyren-1-yl]benzonitrile

C43H25N3 — CID 145009298

IUPAC4-[6-(5-phenylindolo[3,2-b]indol-10-yl)pyren-1-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3ccc4c(-n5c6ccccc6c6c5c5ccccc5n6-c5ccccc5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C43H25N3/c44-26-27-14-16-28(17-15-27)32-22-18-29-20-24-34-39(25-21-30-19-23-33(32)40(29)41(30)34)46-38-13-7-5-11-36(38)42-43(46)35-10-4-6-12-37(35)45(42)31-8-2-1-3-9-31/h1-25H
InChIKeyJVPACYVVOOFFQT-UHFFFAOYSA-N
MW583.69 g/mol
LogP11.16
Rot. Bonds3

About 4-[6-(5-phenylindolo[3,2-b]indol-10-yl)pyren-1-yl]benzonitrile

4-[6-(5-phenylindolo[3,2-b]indol-10-yl)pyren-1-yl]benzonitrile (PubChem CID 145009298) has the molecular formula C43H25N3 and a molecular weight of 583.69 g/mol. Its IUPAC name is 4-[6-(5-phenylindolo[3,2-b]indol-10-yl)pyren-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-(5-phenylindolo[3,2-b]indol-10-yl)pyren-1-yl]benzonitrile
PubChem CID145009298
Molecular FormulaC43H25N3
Molecular Weight583.69 g/mol
Exact Mass583.20
IUPAC Name4-[6-(5-phenylindolo[3,2-b]indol-10-yl)pyren-1-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3ccc4c(-n5c6ccccc6c6c5c5ccccc5n6-c5ccccc5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C43H25N3/c44-26-27-14-16-28(17-15-27)32-22-18-29-20-24-34-39(25-21-30-19-23-33(32)40(29)41(30)34)46-38-13-7-5-11-36(38)42-43(46)35-10-4-6-12-37(35)45(42)31-8-2-1-3-9-31/h1-25H
InChIKeyJVPACYVVOOFFQT-UHFFFAOYSA-N
XLogP11.16
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.69
LogP ≤ 511.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[6-(5-phenylindolo[3,2-b]indol-10-yl)pyren-1-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-phenyl-5-[6-[4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]pyren-1-yl]indolo[2,3-b]carbazole
CID 118516736
5-[6-[3,6-di(carbazol-9-yl)carbazol-9-yl]pyren-1-yl]benzene-1,3-dicarbonitrile
CID 145009651
4-(4-cyano-N-[4-[4-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)phenyl]phenyl]anilino)benzonitrile
CID 90306488
4-[12-(4-cyanophenyl)indolo[2,3-a]carbazol-11-yl]benzonitrile
CID 145345159
9-phenyl-2-[6-(9-phenylcarbazol-2-yl)pyren-1-yl]carbazole
CID 139341260
4-[4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]benzonitrile
CID 118543647
1,2-diphenyl-10-(3-pyren-1-ylphenyl)pyrrolo[2,3-a]carbazole;1,2-diphenyl-10-(4-pyren-1-ylphenyl)pyrrolo[2,3-a]carbazole;1,2-diphenyl-10-pyren-1-ylpyrrolo[2,3-a]carbazole;10-(3-phenanthren-9-ylphenyl)-1,2-diphenylpyrrolo[2,3-a]carbazole
CID 159678005
4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]benzonitrile
CID 170268316
3-phenyl-10-(4-pyren-1-ylphenyl)pyrrolo[3,2-a]carbazole
CID 118314953
16-carbazol-9-yl-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15,17,19(23),20-undecaene
CID 90381333
4-[N-naphthalen-1-yl-4-[(E)-2-[4-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)phenyl]ethenyl]anilino]benzonitrile
CID 90361003
9-(6,8-diphenylpyren-1-yl)carbazole
CID 90336849

Frequently Asked Questions

What is the IUPAC name of 4-[6-(5-phenylindolo[3,2-b]indol-10-yl)pyren-1-yl]benzonitrile?
The IUPAC name of 4-[6-(5-phenylindolo[3,2-b]indol-10-yl)pyren-1-yl]benzonitrile (CID 145009298) is 4-[6-(5-phenylindolo[3,2-b]indol-10-yl)pyren-1-yl]benzonitrile.
What is the SMILES notation for 4-[6-(5-phenylindolo[3,2-b]indol-10-yl)pyren-1-yl]benzonitrile?
The canonical SMILES for 4-[6-(5-phenylindolo[3,2-b]indol-10-yl)pyren-1-yl]benzonitrile is N#Cc1ccc(-c2ccc3ccc4c(-n5c6ccccc6c6c5c5ccccc5n6-c5ccccc5)ccc5ccc2c3c54)cc1.
What is the InChIKey of 4-[6-(5-phenylindolo[3,2-b]indol-10-yl)pyren-1-yl]benzonitrile?
The InChIKey is JVPACYVVOOFFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25N3/c44-26-27-14-16-28(17-15-27)32-22-18-29-20-24-34-39(25-21-30-19-23-33(32)40(29)41(30)34)46-38-13-7-5-11-36(38)42-43(46)35-10-4-6-12-37(35)45(42)31-8-2-1-3-9-31/h1-25H.
What are the key properties of 4-[6-(5-phenylindolo[3,2-b]indol-10-yl)pyren-1-yl]benzonitrile?
4-[6-(5-phenylindolo[3,2-b]indol-10-yl)pyren-1-yl]benzonitrile has a molecular weight of 583.69 g/mol, XLogP of 11.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(5-phenylindolo[3,2-b]indol-10-yl)pyren-1-yl]benzonitrile is sourced from PubChem (CID 145009298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).