18-[4-(3-carbazol-9-ylphenyl)-6-naphthalen-1-yl-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-11-thia-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene

C54H31N5OS — CID 177085695

About 18-[4-(3-carbazol-9-ylphenyl)-6-naphthalen-1-yl-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-11-thia-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene

18-[4-(3-carbazol-9-ylphenyl)-6-naphthalen-1-yl-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-11-thia-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene (PubChem CID 177085695) has the molecular formula C54H31N5OS and a molecular weight of 797.94 g/mol. Its IUPAC name is 18-[4-(3-carbazol-9-ylphenyl)-6-naphthalen-1-yl-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-11-thia-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 18-[4-(3-carbazol-9-ylphenyl)-6-naphthalen-1-yl-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-11-thia-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene
• PubChem CID: 177085695
• Molecular Formula: C54H31N5OS
• Molecular Weight: 797.94 g/mol
• Exact Mass: 797.22
• IUPAC Name: 18-[4-(3-carbazol-9-ylphenyl)-6-naphthalen-1-yl-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-11-thia-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene
• SMILES: c1ccc(-c2nc3ccc4sc5ccc6ccc(-c7nc(-c8cccc(-n9c%10ccccc%10c%10ccccc%109)c8)nc(-c8cccc9ccccc89)n7)cc6c5c4c3o2)cc1
• InChI: InChI=1S/C54H31N5OS/c1-2-13-34(14-3-1)54-55-43-27-29-47-49(50(43)60-54)48-42-31-36(25-24-33(42)26-28-46(48)61-47)52-56-51(57-53(58-52)41-21-11-15-32-12-4-5-18-38(32)41)35-16-10-17-37(30-35)59-44-22-8-6-19-39(44)40-20-7-9-23-45(40)59/h1-31H
• InChIKey: LBUSCCWUPPLNBC-UHFFFAOYSA-N
• XLogP: 14.45
• TPSA: 69.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.94
LogP ≤ 5	14.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 18-[4-(3-carbazol-9-ylphenyl)-6-naphthalen-1-yl-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-11-thia-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene?

The IUPAC name of 18-[4-(3-carbazol-9-ylphenyl)-6-naphthalen-1-yl-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-11-thia-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene (CID 177085695) is 18-[4-(3-carbazol-9-ylphenyl)-6-naphthalen-1-yl-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-11-thia-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene.

What is the SMILES notation for 18-[4-(3-carbazol-9-ylphenyl)-6-naphthalen-1-yl-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-11-thia-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene?

The canonical SMILES for 18-[4-(3-carbazol-9-ylphenyl)-6-naphthalen-1-yl-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-11-thia-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene is c1ccc(-c2nc3ccc4sc5ccc6ccc(-c7nc(-c8cccc(-n9c%10ccccc%10c%10ccccc%109)c8)nc(-c8cccc9ccccc89)n7)cc6c5c4c3o2)cc1.

What is the InChIKey of 18-[4-(3-carbazol-9-ylphenyl)-6-naphthalen-1-yl-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-11-thia-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene?

The InChIKey is LBUSCCWUPPLNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H31N5OS/c1-2-13-34(14-3-1)54-55-43-27-29-47-49(50(43)60-54)48-42-31-36(25-24-33(42)26-28-46(48)61-47)52-56-51(57-53(58-52)41-21-11-15-32-12-4-5-18-38(32)41)35-16-10-17-37(30-35)59-44-22-8-6-19-39(44)40-20-7-9-23-45(40)59/h1-31H.

What are the key properties of 18-[4-(3-carbazol-9-ylphenyl)-6-naphthalen-1-yl-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-11-thia-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene?

18-[4-(3-carbazol-9-ylphenyl)-6-naphthalen-1-yl-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-11-thia-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene has a molecular weight of 797.94 g/mol, XLogP of 14.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[4-(3-carbazol-9-ylphenyl)-6-naphthalen-1-yl-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-11-thia-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene is sourced from PubChem (CID 177085695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).