9-[16-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15(20),16,18-nonaen-5-yl]carbazole

C45H26N4S2 — CID 146664284

About 9-[16-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15(20),16,18-nonaen-5-yl]carbazole

9-[16-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15(20),16,18-nonaen-5-yl]carbazole (PubChem CID 146664284) has the molecular formula C45H26N4S2 and a molecular weight of 686.87 g/mol. Its IUPAC name is 9-[16-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15(20),16,18-nonaen-5-yl]carbazole.

Molecular Properties

• Compound Name: 9-[16-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15(20),16,18-nonaen-5-yl]carbazole
• PubChem CID: 146664284
• Molecular Formula: C45H26N4S2
• Molecular Weight: 686.87 g/mol
• Exact Mass: 686.16
• IUPAC Name: 9-[16-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15(20),16,18-nonaen-5-yl]carbazole
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3sc3cc5sc6cccc(-n7c8ccccc8c8ccccc87)c6c5cc34)n2)cc1
• InChI: InChI=1S/C45H26N4S2/c1-3-13-27(14-4-1)43-46-44(28-15-5-2-6-16-28)48-45(47-43)32-20-11-19-31-33-25-34-40(26-39(33)51-42(31)32)50-38-24-12-23-37(41(34)38)49-35-21-9-7-17-29(35)30-18-8-10-22-36(30)49/h1-26H
• InChIKey: DDZASMWKOMAGFE-UHFFFAOYSA-N
• XLogP: 12.71
• TPSA: 43.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.87
LogP ≤ 5	12.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-[16-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15(20),16,18-nonaen-5-yl]carbazole?

The IUPAC name of 9-[16-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15(20),16,18-nonaen-5-yl]carbazole (CID 146664284) is 9-[16-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15(20),16,18-nonaen-5-yl]carbazole.

What is the SMILES notation for 9-[16-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15(20),16,18-nonaen-5-yl]carbazole?

The canonical SMILES for 9-[16-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15(20),16,18-nonaen-5-yl]carbazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3sc3cc5sc6cccc(-n7c8ccccc8c8ccccc87)c6c5cc34)n2)cc1.

What is the InChIKey of 9-[16-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15(20),16,18-nonaen-5-yl]carbazole?

The InChIKey is DDZASMWKOMAGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26N4S2/c1-3-13-27(14-4-1)43-46-44(28-15-5-2-6-16-28)48-45(47-43)32-20-11-19-31-33-25-34-40(26-39(33)51-42(31)32)50-38-24-12-23-37(41(34)38)49-35-21-9-7-17-29(35)30-18-8-10-22-36(30)49/h1-26H.

What are the key properties of 9-[16-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15(20),16,18-nonaen-5-yl]carbazole?

9-[16-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15(20),16,18-nonaen-5-yl]carbazole has a molecular weight of 686.87 g/mol, XLogP of 12.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[16-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15(20),16,18-nonaen-5-yl]carbazole is sourced from PubChem (CID 146664284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).