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

C63H52AuF6N2OP — CID 154620911

IUPAC4-[4-bis[4-(trifluoromethyl)phenyl]phosphorylphenyl]-2,6-bis(4-tert-butylbenzene-6-id-1-yl)pyridine;N,N-diphenylaniline;gold(3+)
SMILESCC(C)(C)c1c[c-]c(-c2cc(-c3ccc(P(=O)(c4ccc(C(F)(F)F)cc4)c4ccc(C(F)(F)F)cc4)cc3)cc(-c3[c-]cc(C(C)(C)C)cc3)n2)cc1.[Au+3].[c-]1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C45H38F6NOP.C18H14N.Au/c1-42(2,3)33-13-7-30(8-14-33)40-27-32(28-41(52-40)31-9-15-34(16-10-31)43(4,5)6)29-11-21-37(22-12-29)54(53,38-23-17-35(18-24-38)44(46,47)48)39-25-19-36(20-26-39)45(49,50)51;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;/h7,9,11-28H,1-6H3;1-2,4-15H;/q-2;-1;+3
InChIKeyOCNDIAVHSBBPNK-UHFFFAOYSA-N
MW1195.05 g/mol
LogP16.91
Rot. Bonds9

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

4-[4-bis[4-(trifluoromethyl)phenyl]phosphorylphenyl]-2,6-bis(4-tert-butylbenzene-6-id-1-yl)pyridine;N,N-diphenylaniline;gold(3+) (PubChem CID 154620911) has the molecular formula C63H52AuF6N2OP and a molecular weight of 1195.05 g/mol. Its IUPAC name is 4-[4-bis[4-(trifluoromethyl)phenyl]phosphorylphenyl]-2,6-bis(4-tert-butylbenzene-6-id-1-yl)pyridine;N,N-diphenylaniline;gold(3+).

Molecular Properties

Compound Name4-[4-bis[4-(trifluoromethyl)phenyl]phosphorylphenyl]-2,6-bis(4-tert-butylbenzene-6-id-1-yl)pyridine;N,N-diphenylaniline;gold(3+)
PubChem CID154620911
Molecular FormulaC63H52AuF6N2OP
Molecular Weight1195.05 g/mol
Exact Mass1194.34
IUPAC Name4-[4-bis[4-(trifluoromethyl)phenyl]phosphorylphenyl]-2,6-bis(4-tert-butylbenzene-6-id-1-yl)pyridine;N,N-diphenylaniline;gold(3+)
SMILESCC(C)(C)c1c[c-]c(-c2cc(-c3ccc(P(=O)(c4ccc(C(F)(F)F)cc4)c4ccc(C(F)(F)F)cc4)cc3)cc(-c3[c-]cc(C(C)(C)C)cc3)n2)cc1.[Au+3].[c-]1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C45H38F6NOP.C18H14N.Au/c1-42(2,3)33-13-7-30(8-14-33)40-27-32(28-41(52-40)31-9-15-34(16-10-31)43(4,5)6)29-11-21-37(22-12-29)54(53,38-23-17-35(18-24-38)44(46,47)48)39-25-19-36(20-26-39)45(49,50)51;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;/h7,9,11-28H,1-6H3;1-2,4-15H;/q-2;-1;+3
InChIKeyOCNDIAVHSBBPNK-UHFFFAOYSA-N
XLogP16.91
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001195.05
LogP ≤ 516.91
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-(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-phenylpyridine;bis(N,N-diphenylaniline);4-(4-diphenylphosphorylphenyl)-2,6-di(phenyl)pyridine;bis(gold(3+))
CID 159093599
2,6-bis(4-tert-butylbenzene-6-id-1-yl)-4-[(E)-2-diphenylphosphorylethenyl]pyridine;N,N-diphenylaniline;gold(3+)
CID 154620940
2-(4-tert-butylbenzene-6-id-1-yl)-4-(4-diphenylphosphorylphenyl)-6-(4-methoxybenzene-6-id-1-yl)pyridine;ethene;gold(3+)
CID 154620932
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
2-(4-tert-butylbenzene-6-id-1-yl)-4-(4-diphenylphosphorylphenyl)-6-(4-methoxybenzene-6-id-1-yl)pyridine;gold(3+);isothiocyanate
CID 154620922
2-(4-tert-butylbenzene-6-id-1-yl)-4-(4-diphenylphosphorylphenyl)-6-(4-methoxybenzene-6-id-1-yl)pyridine;ethenylbenzene;gold(3+)
CID 154620925
4-[2-(4-diphenylphosphorylphenyl)-4-pyridinyl]-N,N-diphenylaniline
CID 102144285
4-methyl-N-phenyl-N-[4-(trifluoromethyl)phenyl]aniline
CID 162147514
1-N,3-N-bis(4-tert-butylphenyl)-1-N,3-N-bis(4-phenylphenyl)-5-[3-(trifluoromethyl)phenyl]benzene-1,3-diamine
CID 90097413
N,N-bis[4-(trifluoromethyl)phenyl]-4-[4-(4-triphenylsilylphenyl)phenyl]aniline
CID 163737553
N-phenyl-4-phenyl-N-(4-phenylphenyl)aniline;uranium;dihydrate
CID 153161895

Frequently Asked Questions

What is the IUPAC name of 4-[4-bis[4-(trifluoromethyl)phenyl]phosphorylphenyl]-2,6-bis(4-tert-butylbenzene-6-id-1-yl)pyridine;N,N-diphenylaniline;gold(3+)?
The IUPAC name of 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) is 4-[4-bis[4-(trifluoromethyl)phenyl]phosphorylphenyl]-2,6-bis(4-tert-butylbenzene-6-id-1-yl)pyridine;N,N-diphenylaniline;gold(3+).
What is the SMILES notation for 4-[4-bis[4-(trifluoromethyl)phenyl]phosphorylphenyl]-2,6-bis(4-tert-butylbenzene-6-id-1-yl)pyridine;N,N-diphenylaniline;gold(3+)?
The canonical SMILES for 4-[4-bis[4-(trifluoromethyl)phenyl]phosphorylphenyl]-2,6-bis(4-tert-butylbenzene-6-id-1-yl)pyridine;N,N-diphenylaniline;gold(3+) is CC(C)(C)c1c[c-]c(-c2cc(-c3ccc(P(=O)(c4ccc(C(F)(F)F)cc4)c4ccc(C(F)(F)F)cc4)cc3)cc(-c3[c-]cc(C(C)(C)C)cc3)n2)cc1.[Au+3].[c-]1ccc(N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-[4-bis[4-(trifluoromethyl)phenyl]phosphorylphenyl]-2,6-bis(4-tert-butylbenzene-6-id-1-yl)pyridine;N,N-diphenylaniline;gold(3+)?
The InChIKey is OCNDIAVHSBBPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H38F6NOP.C18H14N.Au/c1-42(2,3)33-13-7-30(8-14-33)40-27-32(28-41(52-40)31-9-15-34(16-10-31)43(4,5)6)29-11-21-37(22-12-29)54(53,38-23-17-35(18-24-38)44(46,47)48)39-25-19-36(20-26-39)45(49,50)51;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;/h7,9,11-28H,1-6H3;1-2,4-15H;/q-2;-1;+3.
What are the key properties of 4-[4-bis[4-(trifluoromethyl)phenyl]phosphorylphenyl]-2,6-bis(4-tert-butylbenzene-6-id-1-yl)pyridine;N,N-diphenylaniline;gold(3+)?
4-[4-bis[4-(trifluoromethyl)phenyl]phosphorylphenyl]-2,6-bis(4-tert-butylbenzene-6-id-1-yl)pyridine;N,N-diphenylaniline;gold(3+) has a molecular weight of 1195.05 g/mol, XLogP of 16.91, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-bis[4-(trifluoromethyl)phenyl]phosphorylphenyl]-2,6-bis(4-tert-butylbenzene-6-id-1-yl)pyridine;N,N-diphenylaniline;gold(3+) is sourced from PubChem (CID 154620911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).