bis(4-methylphenyl)-bis(4-phenylphenyl)boranuide;(2E)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole

C63H61BN2 — CID 10010821

About bis(4-methylphenyl)-bis(4-phenylphenyl)boranuide;(2E)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole

bis(4-methylphenyl)-bis(4-phenylphenyl)boranuide;(2E)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole (PubChem CID 10010821) has the molecular formula C63H61BN2 and a molecular weight of 857.01 g/mol. Its IUPAC name is bis(4-methylphenyl)-bis(4-phenylphenyl)boranuide;(2E)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole.

Molecular Properties

• Compound Name: bis(4-methylphenyl)-bis(4-phenylphenyl)boranuide;(2E)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole
• PubChem CID: 10010821
• Molecular Formula: C63H61BN2
• Molecular Weight: 857.01 g/mol
• Exact Mass: 856.49
• IUPAC Name: bis(4-methylphenyl)-bis(4-phenylphenyl)boranuide;(2E)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole
• SMILES: CN1/C(=C/C=C/C2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.Cc1ccc([B-](c2ccc(C)cc2)(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)cc1
• InChI: InChI=1S/C38H32B.C25H29N2/c1-29-13-21-35(22-14-29)39(36-23-15-30(2)16-24-36,37-25-17-33(18-26-37)31-9-5-3-6-10-31)38-27-19-34(20-28-38)32-11-7-4-8-12-32;1-24(2)18-12-7-9-14-20(18)26(5)22(24)16-11-17-23-25(3,4)19-13-8-10-15-21(19)27(23)6/h3-28H,1-2H3;7-17H,1-6H3/q-1;+1
• InChIKey: DLOKFKHEPBYWLH-UHFFFAOYSA-N
• XLogP: 12.58
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.01
LogP ≤ 5	12.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(4-methylphenyl)-bis(4-phenylphenyl)boranuide;(2E)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole?

The IUPAC name of bis(4-methylphenyl)-bis(4-phenylphenyl)boranuide;(2E)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole (CID 10010821) is bis(4-methylphenyl)-bis(4-phenylphenyl)boranuide;(2E)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole.

What is the SMILES notation for bis(4-methylphenyl)-bis(4-phenylphenyl)boranuide;(2E)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole?

The canonical SMILES for bis(4-methylphenyl)-bis(4-phenylphenyl)boranuide;(2E)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole is CN1/C(=C/C=C/C2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.Cc1ccc([B-](c2ccc(C)cc2)(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)cc1.

What is the InChIKey of bis(4-methylphenyl)-bis(4-phenylphenyl)boranuide;(2E)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole?

The InChIKey is DLOKFKHEPBYWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32B.C25H29N2/c1-29-13-21-35(22-14-29)39(36-23-15-30(2)16-24-36,37-25-17-33(18-26-37)31-9-5-3-6-10-31)38-27-19-34(20-28-38)32-11-7-4-8-12-32;1-24(2)18-12-7-9-14-20(18)26(5)22(24)16-11-17-23-25(3,4)19-13-8-10-15-21(19)27(23)6/h3-28H,1-2H3;7-17H,1-6H3/q-1;+1.

What are the key properties of bis(4-methylphenyl)-bis(4-phenylphenyl)boranuide;(2E)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole?

bis(4-methylphenyl)-bis(4-phenylphenyl)boranuide;(2E)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole has a molecular weight of 857.01 g/mol, XLogP of 12.58, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-methylphenyl)-bis(4-phenylphenyl)boranuide;(2E)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole is sourced from PubChem (CID 10010821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).