4-[4-[2-(9-phenyl-1,2,3,4,4a,9a-hexahydropyrido[3,4-b]indol-6-yl)-[1]benzofuro[3,2-b]carbazol-11-yl]phenyl]benzene-1,2-dicarbonitrile

C49H33N5O — CID 135257520

IUPAC4-[4-[2-(9-phenyl-1,2,3,4,4a,9a-hexahydropyrido[3,4-b]indol-6-yl)-[1]benzofuro[3,2-b]carbazol-11-yl]phenyl]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(-c2ccc(-n3c4ccccc4c4cc5oc6ccc(-c7ccc8c(c7)C7CCNCC7N8c7ccccc7)cc6c5cc43)cc2)cc1C#N
InChIInChI=1S/C49H33N5O/c50-27-34-11-10-31(22-35(34)28-51)30-12-16-37(17-13-30)53-44-9-5-4-8-38(44)41-26-49-43(25-46(41)53)42-24-33(15-19-48(42)55-49)32-14-18-45-40(23-32)39-20-21-52-29-47(39)54(45)36-6-2-1-3-7-36/h1-19,22-26,39,47,52H,20-21,29H2
InChIKeyFIBRRDJCJWSOSM-UHFFFAOYSA-N
MW707.84 g/mol
LogP11.36
Rot. Bonds4

About 4-[4-[2-(9-phenyl-1,2,3,4,4a,9a-hexahydropyrido[3,4-b]indol-6-yl)-[1]benzofuro[3,2-b]carbazol-11-yl]phenyl]benzene-1,2-dicarbonitrile

4-[4-[2-(9-phenyl-1,2,3,4,4a,9a-hexahydropyrido[3,4-b]indol-6-yl)-[1]benzofuro[3,2-b]carbazol-11-yl]phenyl]benzene-1,2-dicarbonitrile (PubChem CID 135257520) has the molecular formula C49H33N5O and a molecular weight of 707.84 g/mol. Its IUPAC name is 4-[4-[2-(9-phenyl-1,2,3,4,4a,9a-hexahydropyrido[3,4-b]indol-6-yl)-[1]benzofuro[3,2-b]carbazol-11-yl]phenyl]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[4-[2-(9-phenyl-1,2,3,4,4a,9a-hexahydropyrido[3,4-b]indol-6-yl)-[1]benzofuro[3,2-b]carbazol-11-yl]phenyl]benzene-1,2-dicarbonitrile
PubChem CID135257520
Molecular FormulaC49H33N5O
Molecular Weight707.84 g/mol
Exact Mass707.27
IUPAC Name4-[4-[2-(9-phenyl-1,2,3,4,4a,9a-hexahydropyrido[3,4-b]indol-6-yl)-[1]benzofuro[3,2-b]carbazol-11-yl]phenyl]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(-c2ccc(-n3c4ccccc4c4cc5oc6ccc(-c7ccc8c(c7)C7CCNCC7N8c7ccccc7)cc6c5cc43)cc2)cc1C#N
InChIInChI=1S/C49H33N5O/c50-27-34-11-10-31(22-35(34)28-51)30-12-16-37(17-13-30)53-44-9-5-4-8-38(44)41-26-49-43(25-46(41)53)42-24-33(15-19-48(42)55-49)32-14-18-45-40(23-32)39-20-21-52-29-47(39)54(45)36-6-2-1-3-7-36/h1-19,22-26,39,47,52H,20-21,29H2
InChIKeyFIBRRDJCJWSOSM-UHFFFAOYSA-N
XLogP11.36
TPSA80.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.84
LogP ≤ 511.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[4-[2-(9-phenyl-1,2,3,4,4a,9a-hexahydropyrido[3,4-b]indol-6-yl)-[1]benzofuro[3,2-b]carbazol-11-yl]phenyl]benzene-1,2-dicarbonitrile with MolForge

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Related Compounds

5-[4-([1]benzofuro[2,3-b]carbazol-7-yl)phenyl]-2-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzonitrile
CID 129291132
2-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-11-phenyl-[1]benzofuro[3,2-b]carbazole
CID 163842571
2-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(9-phenylcarbazol-3-yl)phenyl]benzonitrile
CID 139339701
9-[4-(8-phenyldibenzofuran-2-yl)phenyl]carbazole
CID 58536267
9-[4-[8-(4-carbazol-9-ylphenyl)dibenzofuran-2-yl]phenyl]carbazole
CID 118148524
7-[4-(8-phenyldibenzofuran-2-yl)phenyl]-[1]benzofuro[2,3-b]carbazole
CID 171612092
2-(5,7-diphenylindolo[2,3-b]carbazol-2-yl)-7-phenyl-[1]benzofuro[2,3-b]carbazole
CID 134223413
3-phenyl-9-[8-(9-phenylcarbazol-3-yl)dibenzofuran-2-yl]carbazole
CID 89491924
3-(8-carbazol-9-yldibenzofuran-2-yl)-9-phenylcarbazole
CID 59348276
3-[9-(10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-6-yl)carbazol-2-yl]-9-phenylcarbazole
CID 135171606
4-[3-(6,9-diphenylcarbazol-2-yl)-6-phenylcarbazol-9-yl]benzene-1,2-dicarbonitrile
CID 122418234
8-(6,9-diphenylcarbazol-3-yl)dibenzofuran-2-carbonitrile
CID 135136147

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(9-phenyl-1,2,3,4,4a,9a-hexahydropyrido[3,4-b]indol-6-yl)-[1]benzofuro[3,2-b]carbazol-11-yl]phenyl]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[4-[2-(9-phenyl-1,2,3,4,4a,9a-hexahydropyrido[3,4-b]indol-6-yl)-[1]benzofuro[3,2-b]carbazol-11-yl]phenyl]benzene-1,2-dicarbonitrile (CID 135257520) is 4-[4-[2-(9-phenyl-1,2,3,4,4a,9a-hexahydropyrido[3,4-b]indol-6-yl)-[1]benzofuro[3,2-b]carbazol-11-yl]phenyl]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[4-[2-(9-phenyl-1,2,3,4,4a,9a-hexahydropyrido[3,4-b]indol-6-yl)-[1]benzofuro[3,2-b]carbazol-11-yl]phenyl]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[4-[2-(9-phenyl-1,2,3,4,4a,9a-hexahydropyrido[3,4-b]indol-6-yl)-[1]benzofuro[3,2-b]carbazol-11-yl]phenyl]benzene-1,2-dicarbonitrile is N#Cc1ccc(-c2ccc(-n3c4ccccc4c4cc5oc6ccc(-c7ccc8c(c7)C7CCNCC7N8c7ccccc7)cc6c5cc43)cc2)cc1C#N.
What is the InChIKey of 4-[4-[2-(9-phenyl-1,2,3,4,4a,9a-hexahydropyrido[3,4-b]indol-6-yl)-[1]benzofuro[3,2-b]carbazol-11-yl]phenyl]benzene-1,2-dicarbonitrile?
The InChIKey is FIBRRDJCJWSOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33N5O/c50-27-34-11-10-31(22-35(34)28-51)30-12-16-37(17-13-30)53-44-9-5-4-8-38(44)41-26-49-43(25-46(41)53)42-24-33(15-19-48(42)55-49)32-14-18-45-40(23-32)39-20-21-52-29-47(39)54(45)36-6-2-1-3-7-36/h1-19,22-26,39,47,52H,20-21,29H2.
What are the key properties of 4-[4-[2-(9-phenyl-1,2,3,4,4a,9a-hexahydropyrido[3,4-b]indol-6-yl)-[1]benzofuro[3,2-b]carbazol-11-yl]phenyl]benzene-1,2-dicarbonitrile?
4-[4-[2-(9-phenyl-1,2,3,4,4a,9a-hexahydropyrido[3,4-b]indol-6-yl)-[1]benzofuro[3,2-b]carbazol-11-yl]phenyl]benzene-1,2-dicarbonitrile has a molecular weight of 707.84 g/mol, XLogP of 11.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(9-phenyl-1,2,3,4,4a,9a-hexahydropyrido[3,4-b]indol-6-yl)-[1]benzofuro[3,2-b]carbazol-11-yl]phenyl]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 135257520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).