[4-[3-(8-oxatetracyclo[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]-diphenylborane

C46H30BNO — CID 177127194

About [4-[3-(8-oxatetracyclo[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]-diphenylborane

[4-[3-(8-oxatetracyclo[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]-diphenylborane (PubChem CID 177127194) has the molecular formula C46H30BNO and a molecular weight of 623.56 g/mol. Its IUPAC name is [4-[3-(8-oxatetracyclo[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]-diphenylborane.

Molecular Properties

• Compound Name: [4-[3-(8-oxatetracyclo[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]-diphenylborane
• PubChem CID: 177127194
• Molecular Formula: C46H30BNO
• Molecular Weight: 623.56 g/mol
• Exact Mass: 623.24
• IUPAC Name: [4-[3-(8-oxatetracyclo[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]-diphenylborane
• SMILES: c1ccc(B(c2ccccc2)c2ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)-c5cccc7cccc(c57)O6)ccc43)cc2)cc1
• InChI: InChI=1S/C46H30BNO/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: UMHSUNVLVPDBES-UHFFFAOYSA-N
• XLogP: 9.89
• TPSA: 14.16 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.56
LogP ≤ 5	9.89
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 [4-[3-(8-oxatetracyclo[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]-diphenylborane?

The IUPAC name of [4-[3-(8-oxatetracyclo[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]-diphenylborane (CID 177127194) is [4-[3-(8-oxatetracyclo[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]-diphenylborane.

What is the SMILES notation for [4-[3-(8-oxatetracyclo[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]-diphenylborane?

The canonical SMILES for [4-[3-(8-oxatetracyclo[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]-diphenylborane is c1ccc(B(c2ccccc2)c2ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)-c5cccc7cccc(c57)O6)ccc43)cc2)cc1.

What is the InChIKey of [4-[3-(8-oxatetracyclo[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]-diphenylborane?

The InChIKey is UMHSUNVLVPDBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30BNO/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 [4-[3-(8-oxatetracyclo[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]-diphenylborane?

[4-[3-(8-oxatetracyclo[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]-diphenylborane has a molecular weight of 623.56 g/mol, XLogP of 9.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-(8-oxatetracyclo[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]-diphenylborane is sourced from PubChem (CID 177127194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).