N,N-bis(4-bromophenyl)-10-(1,1,3,3-tetraethyl-2-benzofuran-5-yl)anthracen-9-amine

C42H39Br2NO — CID 142500623

About N,N-bis(4-bromophenyl)-10-(1,1,3,3-tetraethyl-2-benzofuran-5-yl)anthracen-9-amine

N,N-bis(4-bromophenyl)-10-(1,1,3,3-tetraethyl-2-benzofuran-5-yl)anthracen-9-amine (PubChem CID 142500623) has the molecular formula C42H39Br2NO and a molecular weight of 733.59 g/mol. Its IUPAC name is N,N-bis(4-bromophenyl)-10-(1,1,3,3-tetraethyl-2-benzofuran-5-yl)anthracen-9-amine.

Molecular Properties

• Compound Name: N,N-bis(4-bromophenyl)-10-(1,1,3,3-tetraethyl-2-benzofuran-5-yl)anthracen-9-amine
• PubChem CID: 142500623
• Molecular Formula: C42H39Br2NO
• Molecular Weight: 733.59 g/mol
• Exact Mass: 731.14
• IUPAC Name: N,N-bis(4-bromophenyl)-10-(1,1,3,3-tetraethyl-2-benzofuran-5-yl)anthracen-9-amine
• SMILES: CCC1(CC)OC(CC)(CC)c2cc(-c3c4ccccc4c(N(c4ccc(Br)cc4)c4ccc(Br)cc4)c4ccccc34)ccc21
• InChI: InChI=1S/C42H39Br2NO/c1-5-41(6-2)37-26-17-28(27-38(37)42(7-3,8-4)46-41)39-33-13-9-11-15-35(33)40(36-16-12-10-14-34(36)39)45(31-22-18-29(43)19-23-31)32-24-20-30(44)21-25-32/h9-27H,5-8H2,1-4H3
• InChIKey: UKNGSSIEVKQWOE-UHFFFAOYSA-N
• XLogP: 13.72
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.59
LogP ≤ 5	13.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-bromophenyl)-10-(1,1,3,3-tetraethyl-2-benzofuran-5-yl)anthracen-9-amine?

The IUPAC name of N,N-bis(4-bromophenyl)-10-(1,1,3,3-tetraethyl-2-benzofuran-5-yl)anthracen-9-amine (CID 142500623) is N,N-bis(4-bromophenyl)-10-(1,1,3,3-tetraethyl-2-benzofuran-5-yl)anthracen-9-amine.

What is the SMILES notation for N,N-bis(4-bromophenyl)-10-(1,1,3,3-tetraethyl-2-benzofuran-5-yl)anthracen-9-amine?

The canonical SMILES for N,N-bis(4-bromophenyl)-10-(1,1,3,3-tetraethyl-2-benzofuran-5-yl)anthracen-9-amine is CCC1(CC)OC(CC)(CC)c2cc(-c3c4ccccc4c(N(c4ccc(Br)cc4)c4ccc(Br)cc4)c4ccccc34)ccc21.

What is the InChIKey of N,N-bis(4-bromophenyl)-10-(1,1,3,3-tetraethyl-2-benzofuran-5-yl)anthracen-9-amine?

The InChIKey is UKNGSSIEVKQWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39Br2NO/c1-5-41(6-2)37-26-17-28(27-38(37)42(7-3,8-4)46-41)39-33-13-9-11-15-35(33)40(36-16-12-10-14-34(36)39)45(31-22-18-29(43)19-23-31)32-24-20-30(44)21-25-32/h9-27H,5-8H2,1-4H3.

What are the key properties of N,N-bis(4-bromophenyl)-10-(1,1,3,3-tetraethyl-2-benzofuran-5-yl)anthracen-9-amine?

N,N-bis(4-bromophenyl)-10-(1,1,3,3-tetraethyl-2-benzofuran-5-yl)anthracen-9-amine has a molecular weight of 733.59 g/mol, XLogP of 13.72, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-bromophenyl)-10-(1,1,3,3-tetraethyl-2-benzofuran-5-yl)anthracen-9-amine is sourced from PubChem (CID 142500623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).