5-[9-(6-phenyl-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)carbazol-3-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene

C50H28N4OS — CID 146413854

About 5-[9-(6-phenyl-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)carbazol-3-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene

5-[9-(6-phenyl-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)carbazol-3-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene (PubChem CID 146413854) has the molecular formula C50H28N4OS and a molecular weight of 732.87 g/mol. Its IUPAC name is 5-[9-(6-phenyl-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)carbazol-3-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene.

Molecular Properties

• Compound Name: 5-[9-(6-phenyl-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)carbazol-3-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
• PubChem CID: 146413854
• Molecular Formula: C50H28N4OS
• Molecular Weight: 732.87 g/mol
• Exact Mass: 732.20
• IUPAC Name: 5-[9-(6-phenyl-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)carbazol-3-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
• SMILES: c1ccc(-c2cccc3c2Sc2cccc4nc(-n5c6ccccc6c6cc(-c7ccc8c(c7)c7cccc9c7n8-c7ccccc7O9)ccc65)nc-3c24)cc1
• InChI: InChI=1S/C50H28N4OS/c1-2-11-29(12-3-1)32-14-8-16-35-47-46-38(17-10-22-45(46)56-49(32)35)51-50(52-47)54-39-18-5-4-13-33(39)36-27-30(24-26-41(36)54)31-23-25-40-37(28-31)34-15-9-21-44-48(34)53(40)42-19-6-7-20-43(42)55-44/h1-28H
• InChIKey: ZCWGROJRZZVMKV-UHFFFAOYSA-N
• XLogP: 13.40
• TPSA: 44.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.87
LogP ≤ 5	13.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[9-(6-phenyl-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)carbazol-3-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?

The IUPAC name of 5-[9-(6-phenyl-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)carbazol-3-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene (CID 146413854) is 5-[9-(6-phenyl-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)carbazol-3-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene.

What is the SMILES notation for 5-[9-(6-phenyl-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)carbazol-3-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?

The canonical SMILES for 5-[9-(6-phenyl-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)carbazol-3-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene is c1ccc(-c2cccc3c2Sc2cccc4nc(-n5c6ccccc6c6cc(-c7ccc8c(c7)c7cccc9c7n8-c7ccccc7O9)ccc65)nc-3c24)cc1.

What is the InChIKey of 5-[9-(6-phenyl-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)carbazol-3-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?

The InChIKey is ZCWGROJRZZVMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28N4OS/c1-2-11-29(12-3-1)32-14-8-16-35-47-46-38(17-10-22-45(46)56-49(32)35)51-50(52-47)54-39-18-5-4-13-33(39)36-27-30(24-26-41(36)54)31-23-25-40-37(28-31)34-15-9-21-44-48(34)53(40)42-19-6-7-20-43(42)55-44/h1-28H.

What are the key properties of 5-[9-(6-phenyl-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)carbazol-3-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?

5-[9-(6-phenyl-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)carbazol-3-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene has a molecular weight of 732.87 g/mol, XLogP of 13.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[9-(6-phenyl-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)carbazol-3-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene is sourced from PubChem (CID 146413854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).