N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;bis(4-bromophenyl)methanone;4,6-bis(4-bromophenyl)-2-phenylpyrimidine;3,8-dibromo-5,6-dimethyl-1,10-phenanthroline

C71H53Br8N5O — CID 158733263

About N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;bis(4-bromophenyl)methanone;4,6-bis(4-bromophenyl)-2-phenylpyrimidine;3,8-dibromo-5,6-dimethyl-1,10-phenanthroline

N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;bis(4-bromophenyl)methanone;4,6-bis(4-bromophenyl)-2-phenylpyrimidine;3,8-dibromo-5,6-dimethyl-1,10-phenanthroline (PubChem CID 158733263) has the molecular formula C71H53Br8N5O and a molecular weight of 1631.47 g/mol. Its IUPAC name is N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;bis(4-bromophenyl)methanone;4,6-bis(4-bromophenyl)-2-phenylpyrimidine;3,8-dibromo-5,6-dimethyl-1,10-phenanthroline.

Molecular Properties

• Compound Name: N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;bis(4-bromophenyl)methanone;4,6-bis(4-bromophenyl)-2-phenylpyrimidine;3,8-dibromo-5,6-dimethyl-1,10-phenanthroline
• PubChem CID: 158733263
• Molecular Formula: C71H53Br8N5O
• Molecular Weight: 1631.47 g/mol
• Exact Mass: 1622.77
• IUPAC Name: N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;bis(4-bromophenyl)methanone;4,6-bis(4-bromophenyl)-2-phenylpyrimidine;3,8-dibromo-5,6-dimethyl-1,10-phenanthroline
• SMILES: Brc1ccc(-c2cc(-c3ccc(Br)cc3)nc(-c3ccccc3)n2)cc1.CCC(C)c1ccc(N(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1.Cc1c(C)c2cc(Br)cnc2c2ncc(Br)cc12.O=C(c1ccc(Br)cc1)c1ccc(Br)cc1
• InChI: InChI=1S/C22H14Br2N2.C22H21Br2N.C14H10Br2N2.C13H8Br2O/c23-18-10-6-15(7-11-18)20-14-21(16-8-12-19(24)13-9-16)26-22(25-20)17-4-2-1-3-5-17;1-3-16(2)17-4-10-20(11-5-17)25(21-12-6-18(23)7-13-21)22-14-8-19(24)9-15-22;1-7-8(2)12-4-10(16)6-18-14(12)13-11(7)3-9(15)5-17-13;14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-14H;4-16H,3H2,1-2H3;3-6H,1-2H3;1-8H
• InChIKey: ILIZQIHMMSYJCE-UHFFFAOYSA-N
• XLogP: 24.56
• TPSA: 71.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1631.47
LogP ≤ 5	24.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;bis(4-bromophenyl)methanone;4,6-bis(4-bromophenyl)-2-phenylpyrimidine;3,8-dibromo-5,6-dimethyl-1,10-phenanthroline?

The IUPAC name of N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;bis(4-bromophenyl)methanone;4,6-bis(4-bromophenyl)-2-phenylpyrimidine;3,8-dibromo-5,6-dimethyl-1,10-phenanthroline (CID 158733263) is N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;bis(4-bromophenyl)methanone;4,6-bis(4-bromophenyl)-2-phenylpyrimidine;3,8-dibromo-5,6-dimethyl-1,10-phenanthroline.

What is the SMILES notation for N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;bis(4-bromophenyl)methanone;4,6-bis(4-bromophenyl)-2-phenylpyrimidine;3,8-dibromo-5,6-dimethyl-1,10-phenanthroline?

The canonical SMILES for N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;bis(4-bromophenyl)methanone;4,6-bis(4-bromophenyl)-2-phenylpyrimidine;3,8-dibromo-5,6-dimethyl-1,10-phenanthroline is Brc1ccc(-c2cc(-c3ccc(Br)cc3)nc(-c3ccccc3)n2)cc1.CCC(C)c1ccc(N(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1.Cc1c(C)c2cc(Br)cnc2c2ncc(Br)cc12.O=C(c1ccc(Br)cc1)c1ccc(Br)cc1.

What is the InChIKey of N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;bis(4-bromophenyl)methanone;4,6-bis(4-bromophenyl)-2-phenylpyrimidine;3,8-dibromo-5,6-dimethyl-1,10-phenanthroline?

The InChIKey is ILIZQIHMMSYJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Br2N2.C22H21Br2N.C14H10Br2N2.C13H8Br2O/c23-18-10-6-15(7-11-18)20-14-21(16-8-12-19(24)13-9-16)26-22(25-20)17-4-2-1-3-5-17;1-3-16(2)17-4-10-20(11-5-17)25(21-12-6-18(23)7-13-21)22-14-8-19(24)9-15-22;1-7-8(2)12-4-10(16)6-18-14(12)13-11(7)3-9(15)5-17-13;14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-14H;4-16H,3H2,1-2H3;3-6H,1-2H3;1-8H.

What are the key properties of N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;bis(4-bromophenyl)methanone;4,6-bis(4-bromophenyl)-2-phenylpyrimidine;3,8-dibromo-5,6-dimethyl-1,10-phenanthroline?

N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;bis(4-bromophenyl)methanone;4,6-bis(4-bromophenyl)-2-phenylpyrimidine;3,8-dibromo-5,6-dimethyl-1,10-phenanthroline has a molecular weight of 1631.47 g/mol, XLogP of 24.56, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;bis(4-bromophenyl)methanone;4,6-bis(4-bromophenyl)-2-phenylpyrimidine;3,8-dibromo-5,6-dimethyl-1,10-phenanthroline is sourced from PubChem (CID 158733263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).