3-bromo-N-[(3Z,7Z)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-N-phenylaniline;9-(4-phenylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C66H74B3BrN2O6 — CID 157113827

About 3-bromo-N-[(3Z,7Z)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-N-phenylaniline;9-(4-phenylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

3-bromo-N-[(3Z,7Z)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-N-phenylaniline;9-(4-phenylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 157113827) has the molecular formula C66H74B3BrN2O6 and a molecular weight of 1103.67 g/mol. Its IUPAC name is 3-bromo-N-[(3Z,7Z)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-N-phenylaniline;9-(4-phenylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 3-bromo-N-[(3Z,7Z)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-N-phenylaniline;9-(4-phenylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 157113827
• Molecular Formula: C66H74B3BrN2O6
• Molecular Weight: 1103.67 g/mol
• Exact Mass: 1102.50
• IUPAC Name: 3-bromo-N-[(3Z,7Z)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-N-phenylaniline;9-(4-phenylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: C=C/C=C\C(=C)C(=C)/C=C\C(=C)N(c1ccccc1)c1cccc(Br)c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc3c4ccccc4n(-c4ccc(-c5ccccc5)cc4)c3c2)OC1(C)C
• InChI: InChI=1S/C30H28BNO2.C24H22BrN.C12H24B2O4/c1-29(2)30(3,4)34-31(33-29)23-16-19-26-25-12-8-9-13-27(25)32(28(26)20-23)24-17-14-22(15-18-24)21-10-6-5-7-11-21;1-5-6-11-19(2)20(3)16-17-21(4)26(23-13-8-7-9-14-23)24-15-10-12-22(25)18-24;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h5-20H,1-4H3;5-18H,1-4H2;1-8H3/b;11-6-,17-16-
• InChIKey: AHDUHLMHBBDYFA-YDUPYCLHSA-N
• XLogP: 16.51
• TPSA: 63.55 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1103.67
LogP ≤ 5	16.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(3Z,7Z)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-N-phenylaniline;9-(4-phenylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 3-bromo-N-[(3Z,7Z)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-N-phenylaniline;9-(4-phenylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 157113827) is 3-bromo-N-[(3Z,7Z)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-N-phenylaniline;9-(4-phenylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 3-bromo-N-[(3Z,7Z)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-N-phenylaniline;9-(4-phenylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 3-bromo-N-[(3Z,7Z)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-N-phenylaniline;9-(4-phenylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is C=C/C=C\C(=C)C(=C)/C=C\C(=C)N(c1ccccc1)c1cccc(Br)c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc3c4ccccc4n(-c4ccc(-c5ccccc5)cc4)c3c2)OC1(C)C.

What is the InChIKey of 3-bromo-N-[(3Z,7Z)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-N-phenylaniline;9-(4-phenylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is AHDUHLMHBBDYFA-YDUPYCLHSA-N. The full InChI is InChI=1S/C30H28BNO2.C24H22BrN.C12H24B2O4/c1-29(2)30(3,4)34-31(33-29)23-16-19-26-25-12-8-9-13-27(25)32(28(26)20-23)24-17-14-22(15-18-24)21-10-6-5-7-11-21;1-5-6-11-19(2)20(3)16-17-21(4)26(23-13-8-7-9-14-23)24-15-10-12-22(25)18-24;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h5-20H,1-4H3;5-18H,1-4H2;1-8H3/b;11-6-,17-16-;.

What are the key properties of 3-bromo-N-[(3Z,7Z)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-N-phenylaniline;9-(4-phenylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

3-bromo-N-[(3Z,7Z)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-N-phenylaniline;9-(4-phenylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1103.67 g/mol, XLogP of 16.51, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[(3Z,7Z)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-N-phenylaniline;9-(4-phenylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 157113827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).