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

C61H39N5O — CID 146562032

About 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

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 (PubChem CID 146562032) has the molecular formula C61H39N5O and a molecular weight of 858.02 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 146562032
• Molecular Formula: C61H39N5O
• Molecular Weight: 858.02 g/mol
• Exact Mass: 857.32
• IUPAC Name: 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
• SMILES: Cc1ccc(-c2c(-n3c4c(c5ccccc53)CCC=C4)c(C#N)c(-n3c4cc5c(cc4c4c6ccccc6ccc43)OC3C=CC=CC53)c(C#N)c2-n2c3ccccc3c3ccccc32)cc1
• InChI: InChI=1S/C61H39N5O/c1-36-26-28-38(29-27-36)57-60(64-49-21-9-4-16-40(49)41-17-5-10-22-50(41)64)47(34-62)59(48(35-63)61(57)65-51-23-11-6-18-42(51)43-19-7-12-24-52(43)65)66-53-31-30-37-14-2-3-15-39(37)58(53)46-33-56-45(32-54(46)66)44-20-8-13-25-55(44)67-56/h2-6,8-18,20-33,44,55H,7,19H2,1H3
• InChIKey: BMXXGFPQYKUUSP-UHFFFAOYSA-N
• XLogP: 14.63
• TPSA: 71.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.02
LogP ≤ 5	14.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1ccc(-c2c(-n3c4c(c5ccccc53)CCC=C4)c(C#N)c(-n3c4cc5c(cc4c4c6ccccc6ccc43)OC3C=CC=CC53)c(C#N)c2-n2c3ccccc3c3ccccc32)cc1.

What is the InChIKey of 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?

The InChIKey is BMXXGFPQYKUUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H39N5O/c1-36-26-28-38(29-27-36)57-60(64-49-21-9-4-16-40(49)41-17-5-10-22-50(41)64)47(34-62)59(48(35-63)61(57)65-51-23-11-6-18-42(51)43-19-7-12-24-52(43)65)66-53-31-30-37-14-2-3-15-39(37)58(53)46-33-56-45(32-54(46)66)44-20-8-13-25-55(44)67-56/h2-6,8-18,20-33,44,55H,7,19H2,1H3.

What are the key properties of 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?

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 has a molecular weight of 858.02 g/mol, XLogP of 14.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 146562032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).