5-carbazol-9-yl-6-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-7-yl)cyclohexa-2,4-diene-1-carbonitrile

C37H22N2S2 — CID 165009282

About 5-carbazol-9-yl-6-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-7-yl)cyclohexa-2,4-diene-1-carbonitrile

5-carbazol-9-yl-6-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-7-yl)cyclohexa-2,4-diene-1-carbonitrile (PubChem CID 165009282) has the molecular formula C37H22N2S2 and a molecular weight of 558.73 g/mol. Its IUPAC name is 5-carbazol-9-yl-6-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-7-yl)cyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

• Compound Name: 5-carbazol-9-yl-6-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-7-yl)cyclohexa-2,4-diene-1-carbonitrile
• PubChem CID: 165009282
• Molecular Formula: C37H22N2S2
• Molecular Weight: 558.73 g/mol
• Exact Mass: 558.12
• IUPAC Name: 5-carbazol-9-yl-6-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-7-yl)cyclohexa-2,4-diene-1-carbonitrile
• SMILES: N#CC1C=CC=C(n2c3ccccc3c3ccccc32)C1c1ccc2sc3c(ccc4c5ccccc5sc43)c2c1
• InChI: InChI=1S/C37H22N2S2/c38-21-23-8-7-14-32(39-30-12-4-1-9-24(30)25-10-2-5-13-31(25)39)35(23)22-16-19-34-29(20-22)28-18-17-27-26-11-3-6-15-33(26)40-36(27)37(28)41-34/h1-20,23,35H
• InChIKey: JLHXWLWHKWJQAY-UHFFFAOYSA-N
• XLogP: 10.86
• TPSA: 28.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.73
LogP ≤ 5	10.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-carbazol-9-yl-6-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-7-yl)cyclohexa-2,4-diene-1-carbonitrile?

The IUPAC name of 5-carbazol-9-yl-6-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-7-yl)cyclohexa-2,4-diene-1-carbonitrile (CID 165009282) is 5-carbazol-9-yl-6-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-7-yl)cyclohexa-2,4-diene-1-carbonitrile.

What is the SMILES notation for 5-carbazol-9-yl-6-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-7-yl)cyclohexa-2,4-diene-1-carbonitrile?

The canonical SMILES for 5-carbazol-9-yl-6-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-7-yl)cyclohexa-2,4-diene-1-carbonitrile is N#CC1C=CC=C(n2c3ccccc3c3ccccc32)C1c1ccc2sc3c(ccc4c5ccccc5sc43)c2c1.

What is the InChIKey of 5-carbazol-9-yl-6-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-7-yl)cyclohexa-2,4-diene-1-carbonitrile?

The InChIKey is JLHXWLWHKWJQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22N2S2/c38-21-23-8-7-14-32(39-30-12-4-1-9-24(30)25-10-2-5-13-31(25)39)35(23)22-16-19-34-29(20-22)28-18-17-27-26-11-3-6-15-33(26)40-36(27)37(28)41-34/h1-20,23,35H.

What are the key properties of 5-carbazol-9-yl-6-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-7-yl)cyclohexa-2,4-diene-1-carbonitrile?

5-carbazol-9-yl-6-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-7-yl)cyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 558.73 g/mol, XLogP of 10.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-carbazol-9-yl-6-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-7-yl)cyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 165009282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).