3-bromo-N,N-diphenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-7-amine

C39H39BBrNS — CID 164807451

About 3-bromo-N,N-diphenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-7-amine

3-bromo-N,N-diphenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-7-amine (PubChem CID 164807451) has the molecular formula C39H39BBrNS and a molecular weight of 644.53 g/mol. Its IUPAC name is 3-bromo-N,N-diphenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-7-amine.

Molecular Properties

• Compound Name: 3-bromo-N,N-diphenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-7-amine
• PubChem CID: 164807451
• Molecular Formula: C39H39BBrNS
• Molecular Weight: 644.53 g/mol
• Exact Mass: 643.21
• IUPAC Name: 3-bromo-N,N-diphenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-7-amine
• SMILES: CC(C)c1cc(C(C)C)c(B2c3ccc(Br)cc3Sc3cc(N(c4ccccc4)c4ccccc4)ccc32)c(C(C)C)c1
• InChI: InChI=1S/C39H39BBrNS/c1-25(2)28-21-33(26(3)4)39(34(22-28)27(5)6)40-35-19-17-29(41)23-37(35)43-38-24-32(18-20-36(38)40)42(30-13-9-7-10-14-30)31-15-11-8-12-16-31/h7-27H,1-6H3
• InChIKey: VCTLQDRKHMRQAZ-UHFFFAOYSA-N
• XLogP: 10.27
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.53
LogP ≤ 5	10.27
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 3-bromo-N,N-diphenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-7-amine?

The IUPAC name of 3-bromo-N,N-diphenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-7-amine (CID 164807451) is 3-bromo-N,N-diphenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-7-amine.

What is the SMILES notation for 3-bromo-N,N-diphenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-7-amine?

The canonical SMILES for 3-bromo-N,N-diphenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-7-amine is CC(C)c1cc(C(C)C)c(B2c3ccc(Br)cc3Sc3cc(N(c4ccccc4)c4ccccc4)ccc32)c(C(C)C)c1.

What is the InChIKey of 3-bromo-N,N-diphenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-7-amine?

The InChIKey is VCTLQDRKHMRQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39BBrNS/c1-25(2)28-21-33(26(3)4)39(34(22-28)27(5)6)40-35-19-17-29(41)23-37(35)43-38-24-32(18-20-36(38)40)42(30-13-9-7-10-14-30)31-15-11-8-12-16-31/h7-27H,1-6H3.

What are the key properties of 3-bromo-N,N-diphenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-7-amine?

3-bromo-N,N-diphenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-7-amine has a molecular weight of 644.53 g/mol, XLogP of 10.27, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N,N-diphenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-7-amine is sourced from PubChem (CID 164807451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).