9-[7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-20-oxa-9-thiapentacyclo[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]carbazole

C51H30N4OS — CID 147946042

About 9-[7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-20-oxa-9-thiapentacyclo[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]carbazole

9-[7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-20-oxa-9-thiapentacyclo[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]carbazole (PubChem CID 147946042) has the molecular formula C51H30N4OS and a molecular weight of 746.90 g/mol. Its IUPAC name is 9-[7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-20-oxa-9-thiapentacyclo[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]carbazole.

Molecular Properties

• Compound Name: 9-[7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-20-oxa-9-thiapentacyclo[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]carbazole
• PubChem CID: 147946042
• Molecular Formula: C51H30N4OS
• Molecular Weight: 746.90 g/mol
• Exact Mass: 746.21
• IUPAC Name: 9-[7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-20-oxa-9-thiapentacyclo[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]carbazole
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cc(-n5c6ccccc6c6ccccc65)cc5c4sc4ccc6c7ccccc7oc6c45)c3)n2)cc1
• InChI: InChI=1S/C51H30N4OS/c1-3-14-31(15-4-1)49-52-50(32-16-5-2-6-17-32)54-51(53-49)34-19-13-18-33(28-34)40-29-35(55-42-23-10-7-20-36(42)37-21-8-11-24-43(37)55)30-41-46-45(57-48(40)41)27-26-39-38-22-9-12-25-44(38)56-47(39)46/h1-30H
• InChIKey: IMRIBPGNLCZYAL-UHFFFAOYSA-N
• XLogP: 13.90
• TPSA: 56.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.90
LogP ≤ 5	13.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-[7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-20-oxa-9-thiapentacyclo[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]carbazole?

The IUPAC name of 9-[7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-20-oxa-9-thiapentacyclo[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]carbazole (CID 147946042) is 9-[7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-20-oxa-9-thiapentacyclo[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]carbazole.

What is the SMILES notation for 9-[7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-20-oxa-9-thiapentacyclo[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]carbazole?

The canonical SMILES for 9-[7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-20-oxa-9-thiapentacyclo[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]carbazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cc(-n5c6ccccc6c6ccccc65)cc5c4sc4ccc6c7ccccc7oc6c45)c3)n2)cc1.

What is the InChIKey of 9-[7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-20-oxa-9-thiapentacyclo[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]carbazole?

The InChIKey is IMRIBPGNLCZYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H30N4OS/c1-3-14-31(15-4-1)49-52-50(32-16-5-2-6-17-32)54-51(53-49)34-19-13-18-33(28-34)40-29-35(55-42-23-10-7-20-36(42)37-21-8-11-24-43(37)55)30-41-46-45(57-48(40)41)27-26-39-38-22-9-12-25-44(38)56-47(39)46/h1-30H.

What are the key properties of 9-[7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-20-oxa-9-thiapentacyclo[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]carbazole?

9-[7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-20-oxa-9-thiapentacyclo[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]carbazole has a molecular weight of 746.90 g/mol, XLogP of 13.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-20-oxa-9-thiapentacyclo[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]carbazole is sourced from PubChem (CID 147946042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).