diphenyl-[4-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)carbazol-9-yl]phenyl]borane

C46H30BNS — CID 177128087

About diphenyl-[4-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)carbazol-9-yl]phenyl]borane

diphenyl-[4-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)carbazol-9-yl]phenyl]borane (PubChem CID 177128087) has the molecular formula C46H30BNS and a molecular weight of 639.63 g/mol. Its IUPAC name is diphenyl-[4-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)carbazol-9-yl]phenyl]borane.

Molecular Properties

• Compound Name: diphenyl-[4-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)carbazol-9-yl]phenyl]borane
• PubChem CID: 177128087
• Molecular Formula: C46H30BNS
• Molecular Weight: 639.63 g/mol
• Exact Mass: 639.22
• IUPAC Name: diphenyl-[4-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)carbazol-9-yl]phenyl]borane
• SMILES: c1ccc(B(c2ccccc2)c2ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)-c5cccc7cccc(c57)S6)ccc43)cc2)cc1
• InChI: InChI=1S/C46H30BNS/c1-3-13-34(14-4-1)47(35-15-5-2-6-16-35)36-23-25-37(26-24-36)48-42-19-8-7-17-38(42)40-29-32(21-27-43(40)48)33-22-28-44-41(30-33)39-18-9-11-31-12-10-20-45(49-44)46(31)39/h1-30H
• InChIKey: SVAHXNCAPNLFDU-UHFFFAOYSA-N
• XLogP: 10.25
• TPSA: 4.93 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.63
LogP ≤ 5	10.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diphenyl-[4-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)carbazol-9-yl]phenyl]borane?

The IUPAC name of diphenyl-[4-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)carbazol-9-yl]phenyl]borane (CID 177128087) is diphenyl-[4-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)carbazol-9-yl]phenyl]borane.

What is the SMILES notation for diphenyl-[4-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)carbazol-9-yl]phenyl]borane?

The canonical SMILES for diphenyl-[4-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)carbazol-9-yl]phenyl]borane is c1ccc(B(c2ccccc2)c2ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)-c5cccc7cccc(c57)S6)ccc43)cc2)cc1.

What is the InChIKey of diphenyl-[4-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)carbazol-9-yl]phenyl]borane?

The InChIKey is SVAHXNCAPNLFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30BNS/c1-3-13-34(14-4-1)47(35-15-5-2-6-16-35)36-23-25-37(26-24-36)48-42-19-8-7-17-38(42)40-29-32(21-27-43(40)48)33-22-28-44-41(30-33)39-18-9-11-31-12-10-20-45(49-44)46(31)39/h1-30H.

What are the key properties of diphenyl-[4-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)carbazol-9-yl]phenyl]borane?

diphenyl-[4-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)carbazol-9-yl]phenyl]borane has a molecular weight of 639.63 g/mol, XLogP of 10.25, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for diphenyl-[4-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)carbazol-9-yl]phenyl]borane is sourced from PubChem (CID 177128087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).