9-phenyl-3-(11-phenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-3-yl)carbazole

C48H31NS2 — CID 118860605

About 9-phenyl-3-(11-phenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-3-yl)carbazole

9-phenyl-3-(11-phenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-3-yl)carbazole (PubChem CID 118860605) has the molecular formula C48H31NS2 and a molecular weight of 685.92 g/mol. Its IUPAC name is 9-phenyl-3-(11-phenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-3-yl)carbazole.

Molecular Properties

• Compound Name: 9-phenyl-3-(11-phenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-3-yl)carbazole
• PubChem CID: 118860605
• Molecular Formula: C48H31NS2
• Molecular Weight: 685.92 g/mol
• Exact Mass: 685.19
• IUPAC Name: 9-phenyl-3-(11-phenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-3-yl)carbazole
• SMILES: c1ccc(-c2ccc3c(c2)Sc2cccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c2-c2ccccc2Sc2ccccc2-3)cc1
• InChI: InChI=1S/C48H31NS2/c1-3-14-32(15-4-1)33-26-28-39-38-19-8-11-23-44(38)50-45-24-12-9-20-40(45)48-36(21-13-25-46(48)51-47(39)31-33)34-27-29-43-41(30-34)37-18-7-10-22-42(37)49(43)35-16-5-2-6-17-35/h1-31H
• InChIKey: QAKNURSSNUZING-UHFFFAOYSA-N
• XLogP: 14.07
• TPSA: 4.93 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.92
LogP ≤ 5	14.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 9-phenyl-3-(11-phenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-3-yl)carbazole?

The IUPAC name of 9-phenyl-3-(11-phenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-3-yl)carbazole (CID 118860605) is 9-phenyl-3-(11-phenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-3-yl)carbazole.

What is the SMILES notation for 9-phenyl-3-(11-phenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-3-yl)carbazole?

The canonical SMILES for 9-phenyl-3-(11-phenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-3-yl)carbazole is c1ccc(-c2ccc3c(c2)Sc2cccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c2-c2ccccc2Sc2ccccc2-3)cc1.

What is the InChIKey of 9-phenyl-3-(11-phenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-3-yl)carbazole?

The InChIKey is QAKNURSSNUZING-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31NS2/c1-3-14-32(15-4-1)33-26-28-39-38-19-8-11-23-44(38)50-45-24-12-9-20-40(45)48-36(21-13-25-46(48)51-47(39)31-33)34-27-29-43-41(30-34)37-18-7-10-22-42(37)49(43)35-16-5-2-6-17-35/h1-31H.

What are the key properties of 9-phenyl-3-(11-phenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-3-yl)carbazole?

9-phenyl-3-(11-phenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-3-yl)carbazole has a molecular weight of 685.92 g/mol, XLogP of 14.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-phenyl-3-(11-phenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-3-yl)carbazole is sourced from PubChem (CID 118860605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).