tetraphenylboranuide;tris(dimethylamino)-[(E)-2-(3-methylphenyl)ethenyl]phosphanium

C39H47BN3P — CID 10841263

IUPACtetraphenylboranuide;tris(dimethylamino)-[(E)-2-(3-methylphenyl)ethenyl]phosphanium
SMILESCc1cccc(/C=C/[P+](N(C)C)(N(C)C)N(C)C)c1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C15H27N3P/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-14-9-8-10-15(13-14)11-12-19(16(2)3,17(4)5)18(6)7/h1-20H;8-13H,1-7H3/q-1;+1/b;12-11+
InChIKeyFGUWXMXBQHRSFN-VPALRPFQSA-N
MW599.61 g/mol
LogP6.48
Rot. Bonds9

About tetraphenylboranuide;tris(dimethylamino)-[(E)-2-(3-methylphenyl)ethenyl]phosphanium

tetraphenylboranuide;tris(dimethylamino)-[(E)-2-(3-methylphenyl)ethenyl]phosphanium (PubChem CID 10841263) has the molecular formula C39H47BN3P and a molecular weight of 599.61 g/mol. Its IUPAC name is tetraphenylboranuide;tris(dimethylamino)-[(E)-2-(3-methylphenyl)ethenyl]phosphanium.

Molecular Properties

Compound Nametetraphenylboranuide;tris(dimethylamino)-[(E)-2-(3-methylphenyl)ethenyl]phosphanium
PubChem CID10841263
Molecular FormulaC39H47BN3P
Molecular Weight599.61 g/mol
Exact Mass599.36
IUPAC Nametetraphenylboranuide;tris(dimethylamino)-[(E)-2-(3-methylphenyl)ethenyl]phosphanium
SMILESCc1cccc(/C=C/[P+](N(C)C)(N(C)C)N(C)C)c1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C15H27N3P/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-14-9-8-10-15(13-14)11-12-19(16(2)3,17(4)5)18(6)7/h1-20H;8-13H,1-7H3/q-1;+1/b;12-11+
InChIKeyFGUWXMXBQHRSFN-VPALRPFQSA-N
XLogP6.48
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.61
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-[(E)-2-(3-methylphenyl)ethenyl]benzene
CID 12625550
2-methyl-3-[methyl-[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]propanoic acid
CID 55008257
(E)-2-amino-4-(3-methylphenyl)but-3-enoic acid
CID 105444865
tris(dimethylamino)-[(E)-2-(4-methylphenyl)ethenyl]phosphanium chloride
CID 11726818
3-[(Z)-2-(3-hydroxyphenyl)ethenyl]phenol;3-[(E)-2-(3-methylphenyl)ethenyl]phenol
CID 159541553
N,N-dimethyl-4-[(E)-2-(3-methylphenyl)ethenyl]aniline
CID 6538430
1-methyl-3-[(E)-4-phenylbut-1-enyl]benzene
CID 102140920
1,4-bis[2-(3-methylphenyl)ethenyl]benzene;1,4-bis[2-(4-methylphenyl)ethenyl]benzene
CID 158666268
ethane;1-methyl-3-[(Z)-prop-1-enyl]benzene
CID 163241794
(Z)-2-(3-methylphenyl)ethenamine
CID 142266989
1,3-dimethyl-5-[4-(3-methylphenyl)-1-phenylbut-3-enyl]benzene
CID 174294452
1-[(E)-3-bromoprop-1-enyl]-3-methylbenzene
CID 15662681

Frequently Asked Questions

What is the IUPAC name of tetraphenylboranuide;tris(dimethylamino)-[(E)-2-(3-methylphenyl)ethenyl]phosphanium?
The IUPAC name of tetraphenylboranuide;tris(dimethylamino)-[(E)-2-(3-methylphenyl)ethenyl]phosphanium (CID 10841263) is tetraphenylboranuide;tris(dimethylamino)-[(E)-2-(3-methylphenyl)ethenyl]phosphanium.
What is the SMILES notation for tetraphenylboranuide;tris(dimethylamino)-[(E)-2-(3-methylphenyl)ethenyl]phosphanium?
The canonical SMILES for tetraphenylboranuide;tris(dimethylamino)-[(E)-2-(3-methylphenyl)ethenyl]phosphanium is Cc1cccc(/C=C/[P+](N(C)C)(N(C)C)N(C)C)c1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of tetraphenylboranuide;tris(dimethylamino)-[(E)-2-(3-methylphenyl)ethenyl]phosphanium?
The InChIKey is FGUWXMXBQHRSFN-VPALRPFQSA-N. The full InChI is InChI=1S/C24H20B.C15H27N3P/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-14-9-8-10-15(13-14)11-12-19(16(2)3,17(4)5)18(6)7/h1-20H;8-13H,1-7H3/q-1;+1/b;12-11+.
What are the key properties of tetraphenylboranuide;tris(dimethylamino)-[(E)-2-(3-methylphenyl)ethenyl]phosphanium?
tetraphenylboranuide;tris(dimethylamino)-[(E)-2-(3-methylphenyl)ethenyl]phosphanium has a molecular weight of 599.61 g/mol, XLogP of 6.48, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tetraphenylboranuide;tris(dimethylamino)-[(E)-2-(3-methylphenyl)ethenyl]phosphanium is sourced from PubChem (CID 10841263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).