2,6-bis(4-tert-butylbenzene-6-id-1-yl)-4-[(E)-2-diphenylphosphorylethenyl]pyridine;N,N-diphenylaniline;gold(3+)

C57H52AuN2OP — CID 154620940

IUPAC2,6-bis(4-tert-butylbenzene-6-id-1-yl)-4-[(E)-2-diphenylphosphorylethenyl]pyridine;N,N-diphenylaniline;gold(3+)
SMILESCC(C)(C)c1c[c-]c(-c2cc(/C=C/P(=O)(c3ccccc3)c3ccccc3)cc(-c3[c-]cc(C(C)(C)C)cc3)n2)cc1.[Au+3].[c-]1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C39H38NOP.C18H14N.Au/c1-38(2,3)32-21-17-30(18-22-32)36-27-29(28-37(40-36)31-19-23-33(24-20-31)39(4,5)6)25-26-42(41,34-13-9-7-10-14-34)35-15-11-8-12-16-35;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;/h7-17,19,21-28H,1-6H3;1-2,4-15H;/q-2;-1;+3/b26-25+;;
InChIKeyZBBWXHXKYIQCQZ-LHPVOXLHSA-N
MW1009.00 g/mol
LogP14.55
Rot. Bonds9

About 2,6-bis(4-tert-butylbenzene-6-id-1-yl)-4-[(E)-2-diphenylphosphorylethenyl]pyridine;N,N-diphenylaniline;gold(3+)

2,6-bis(4-tert-butylbenzene-6-id-1-yl)-4-[(E)-2-diphenylphosphorylethenyl]pyridine;N,N-diphenylaniline;gold(3+) (PubChem CID 154620940) has the molecular formula C57H52AuN2OP and a molecular weight of 1009.00 g/mol. Its IUPAC name is 2,6-bis(4-tert-butylbenzene-6-id-1-yl)-4-[(E)-2-diphenylphosphorylethenyl]pyridine;N,N-diphenylaniline;gold(3+).

Molecular Properties

Compound Name2,6-bis(4-tert-butylbenzene-6-id-1-yl)-4-[(E)-2-diphenylphosphorylethenyl]pyridine;N,N-diphenylaniline;gold(3+)
PubChem CID154620940
Molecular FormulaC57H52AuN2OP
Molecular Weight1009.00 g/mol
Exact Mass1008.35
IUPAC Name2,6-bis(4-tert-butylbenzene-6-id-1-yl)-4-[(E)-2-diphenylphosphorylethenyl]pyridine;N,N-diphenylaniline;gold(3+)
SMILESCC(C)(C)c1c[c-]c(-c2cc(/C=C/P(=O)(c3ccccc3)c3ccccc3)cc(-c3[c-]cc(C(C)(C)C)cc3)n2)cc1.[Au+3].[c-]1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C39H38NOP.C18H14N.Au/c1-38(2,3)32-21-17-30(18-22-32)36-27-29(28-37(40-36)31-19-23-33(24-20-31)39(4,5)6)25-26-42(41,34-13-9-7-10-14-34)35-15-11-8-12-16-35;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;/h7-17,19,21-28H,1-6H3;1-2,4-15H;/q-2;-1;+3/b26-25+;;
InChIKeyZBBWXHXKYIQCQZ-LHPVOXLHSA-N
XLogP14.55
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001009.00
LogP ≤ 514.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-tert-butylbenzene-6-id-1-yl)-4-(4-diphenylphosphorylphenyl)-6-phenylpyridine;bis(N,N-diphenylaniline);4-(4-diphenylphosphorylphenyl)-2,6-di(phenyl)pyridine;bis(gold(3+))
CID 159093599
4-[4-bis[4-(trifluoromethyl)phenyl]phosphorylphenyl]-2,6-bis(4-tert-butylbenzene-6-id-1-yl)pyridine;N,N-diphenylaniline;gold(3+)
CID 154620911
2-(4-tert-butylbenzene-6-id-1-yl)-4-(4-diphenylphosphorylphenyl)-6-(4-methoxybenzene-6-id-1-yl)pyridine;2-(4-tert-butylbenzene-6-id-1-yl)-4-(4-diphenylphosphorylphenyl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;bis(N,N-diphenylaniline);bis(gold(3+))
CID 158408500
2-(4-tert-butylbenzene-6-id-1-yl)-4-(4-diphenylphosphorylphenyl)-6-(4-methoxybenzene-6-id-1-yl)pyridine;ethene;gold(3+)
CID 154620932
2-(4-tert-butylbenzene-6-id-1-yl)-4-(4-diphenylphosphorylphenyl)-6-(4-methoxybenzene-6-id-1-yl)pyridine;ethenylbenzene;gold(3+)
CID 154620925
acetic acid;tris(2-(4-tert-butylbenzene-6-id-1-yl)-4-(4-diphenylphosphorylphenyl)-6-(4-methoxybenzene-6-id-1-yl)pyridine);gold;trifluoromethanesulfonic acid;hydrate
CID 159862323
3-[(E)-2-diphenylphosphorylethenyl]benzaldehyde
CID 146161801
4-tert-butyl-N,N-diphenylaniline
CID 11312667
benzene;N,N-diphenylaniline;yttrium
CID 59973487
benzene;N,N-diphenylaniline;yttrium(3+)
CID 20704259
N,N-diphenyl-4-(4-phenylquinolin-2-yl)benzene-5-id-1-amine
CID 101387423
benzene;2H-naphthalen-2-ide;4-N-naphthalen-2-yl-1-N-[4-(N-naphthalen-2-ylanilino)phenyl]-1-N-phenyl-4-N-phenylbenzene-1,4-diamine;tungsten
CID 164802527

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(4-tert-butylbenzene-6-id-1-yl)-4-[(E)-2-diphenylphosphorylethenyl]pyridine;N,N-diphenylaniline;gold(3+)?
The IUPAC name of 2,6-bis(4-tert-butylbenzene-6-id-1-yl)-4-[(E)-2-diphenylphosphorylethenyl]pyridine;N,N-diphenylaniline;gold(3+) (CID 154620940) is 2,6-bis(4-tert-butylbenzene-6-id-1-yl)-4-[(E)-2-diphenylphosphorylethenyl]pyridine;N,N-diphenylaniline;gold(3+).
What is the SMILES notation for 2,6-bis(4-tert-butylbenzene-6-id-1-yl)-4-[(E)-2-diphenylphosphorylethenyl]pyridine;N,N-diphenylaniline;gold(3+)?
The canonical SMILES for 2,6-bis(4-tert-butylbenzene-6-id-1-yl)-4-[(E)-2-diphenylphosphorylethenyl]pyridine;N,N-diphenylaniline;gold(3+) is CC(C)(C)c1c[c-]c(-c2cc(/C=C/P(=O)(c3ccccc3)c3ccccc3)cc(-c3[c-]cc(C(C)(C)C)cc3)n2)cc1.[Au+3].[c-]1ccc(N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2,6-bis(4-tert-butylbenzene-6-id-1-yl)-4-[(E)-2-diphenylphosphorylethenyl]pyridine;N,N-diphenylaniline;gold(3+)?
The InChIKey is ZBBWXHXKYIQCQZ-LHPVOXLHSA-N. The full InChI is InChI=1S/C39H38NOP.C18H14N.Au/c1-38(2,3)32-21-17-30(18-22-32)36-27-29(28-37(40-36)31-19-23-33(24-20-31)39(4,5)6)25-26-42(41,34-13-9-7-10-14-34)35-15-11-8-12-16-35;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;/h7-17,19,21-28H,1-6H3;1-2,4-15H;/q-2;-1;+3/b26-25+;;.
What are the key properties of 2,6-bis(4-tert-butylbenzene-6-id-1-yl)-4-[(E)-2-diphenylphosphorylethenyl]pyridine;N,N-diphenylaniline;gold(3+)?
2,6-bis(4-tert-butylbenzene-6-id-1-yl)-4-[(E)-2-diphenylphosphorylethenyl]pyridine;N,N-diphenylaniline;gold(3+) has a molecular weight of 1009.00 g/mol, XLogP of 14.55, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(4-tert-butylbenzene-6-id-1-yl)-4-[(E)-2-diphenylphosphorylethenyl]pyridine;N,N-diphenylaniline;gold(3+) is sourced from PubChem (CID 154620940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).