9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-5-yl]-2-phenylcarbazole

C51H30N4S2 — CID 147015427

About 9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-5-yl]-2-phenylcarbazole

9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-5-yl]-2-phenylcarbazole (PubChem CID 147015427) has the molecular formula C51H30N4S2 and a molecular weight of 762.96 g/mol. Its IUPAC name is 9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-5-yl]-2-phenylcarbazole.

Molecular Properties

• Compound Name: 9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-5-yl]-2-phenylcarbazole
• PubChem CID: 147015427
• Molecular Formula: C51H30N4S2
• Molecular Weight: 762.96 g/mol
• Exact Mass: 762.19
• IUPAC Name: 9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-5-yl]-2-phenylcarbazole
• SMILES: c1ccc(-c2ccc3c4ccccc4n(-c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c5sc6ccc7c8ccccc8sc7c6c5c4)c3c2)cc1
• InChI: InChI=1S/C51H30N4S2/c1-4-14-31(15-5-1)34-24-25-37-36-20-10-12-22-42(36)55(43(37)28-34)35-29-40-46-45(27-26-39-38-21-11-13-23-44(38)56-48(39)46)57-47(40)41(30-35)51-53-49(32-16-6-2-7-17-32)52-50(54-51)33-18-8-3-9-19-33/h1-30H
• InChIKey: AURCGEFFAQLKIH-UHFFFAOYSA-N
• XLogP: 14.37
• TPSA: 43.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.96
LogP ≤ 5	14.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-5-yl]-2-phenylcarbazole?

The IUPAC name of 9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-5-yl]-2-phenylcarbazole (CID 147015427) is 9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-5-yl]-2-phenylcarbazole.

What is the SMILES notation for 9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-5-yl]-2-phenylcarbazole?

The canonical SMILES for 9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-5-yl]-2-phenylcarbazole is c1ccc(-c2ccc3c4ccccc4n(-c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c5sc6ccc7c8ccccc8sc7c6c5c4)c3c2)cc1.

What is the InChIKey of 9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-5-yl]-2-phenylcarbazole?

The InChIKey is AURCGEFFAQLKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H30N4S2/c1-4-14-31(15-5-1)34-24-25-37-36-20-10-12-22-42(36)55(43(37)28-34)35-29-40-46-45(27-26-39-38-21-11-13-23-44(38)56-48(39)46)57-47(40)41(30-35)51-53-49(32-16-6-2-7-17-32)52-50(54-51)33-18-8-3-9-19-33/h1-30H.

What are the key properties of 9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-5-yl]-2-phenylcarbazole?

9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-5-yl]-2-phenylcarbazole has a molecular weight of 762.96 g/mol, XLogP of 14.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-5-yl]-2-phenylcarbazole is sourced from PubChem (CID 147015427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).