2-bromo-1,3-bis(naphthalen-1-ylmethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole 2-oxide

C28H28BrN2OP — CID 123254446

About 2-bromo-1,3-bis(naphthalen-1-ylmethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole 2-oxide

2-bromo-1,3-bis(naphthalen-1-ylmethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole 2-oxide (PubChem CID 123254446) has the molecular formula C28H28BrN2OP and a molecular weight of 519.42 g/mol. Its IUPAC name is 2-bromo-1,3-bis(naphthalen-1-ylmethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole 2-oxide.

Molecular Properties

• Compound Name: 2-bromo-1,3-bis(naphthalen-1-ylmethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole 2-oxide
• PubChem CID: 123254446
• Molecular Formula: C28H28BrN2OP
• Molecular Weight: 519.42 g/mol
• Exact Mass: 518.11
• IUPAC Name: 2-bromo-1,3-bis(naphthalen-1-ylmethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole 2-oxide
• SMILES: O=P1(Br)N(Cc2cccc3ccccc23)C2CCCCC2N1Cc1cccc2ccccc12
• InChI: InChI=1S/C28H28BrN2OP/c29-33(32)30(19-23-13-7-11-21-9-1-3-15-25(21)23)27-17-5-6-18-28(27)31(33)20-24-14-8-12-22-10-2-4-16-26(22)24/h1-4,7-16,27-28H,5-6,17-20H2
• InChIKey: MUSFJTRKGXXIGE-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 23.55 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.42
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,3-bis(naphthalen-1-ylmethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole 2-oxide?

The IUPAC name of 2-bromo-1,3-bis(naphthalen-1-ylmethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole 2-oxide (CID 123254446) is 2-bromo-1,3-bis(naphthalen-1-ylmethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole 2-oxide.

What is the SMILES notation for 2-bromo-1,3-bis(naphthalen-1-ylmethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole 2-oxide?

The canonical SMILES for 2-bromo-1,3-bis(naphthalen-1-ylmethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole 2-oxide is O=P1(Br)N(Cc2cccc3ccccc23)C2CCCCC2N1Cc1cccc2ccccc12.

What is the InChIKey of 2-bromo-1,3-bis(naphthalen-1-ylmethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole 2-oxide?

The InChIKey is MUSFJTRKGXXIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28BrN2OP/c29-33(32)30(19-23-13-7-11-21-9-1-3-15-25(21)23)27-17-5-6-18-28(27)31(33)20-24-14-8-12-22-10-2-4-16-26(22)24/h1-4,7-16,27-28H,5-6,17-20H2.

What are the key properties of 2-bromo-1,3-bis(naphthalen-1-ylmethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole 2-oxide?

2-bromo-1,3-bis(naphthalen-1-ylmethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole 2-oxide has a molecular weight of 519.42 g/mol, XLogP of 8.12, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-1,3-bis(naphthalen-1-ylmethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole 2-oxide is sourced from PubChem (CID 123254446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).