[1-[2-bis(3,5-dimethylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-bis(3,5-dimethylphenyl)phosphane;gold;bis(4-nitrobenzoic acid)

C66H58Au2N2O8P2 — CID 164672630

IUPAC[1-[2-bis(3,5-dimethylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-bis(3,5-dimethylphenyl)phosphane;gold;bis(4-nitrobenzoic acid)
SMILESCc1cc(C)cc(P(c2cc(C)cc(C)c2)c2ccc3ccccc3c2-c2c(P(c3cc(C)cc(C)c3)c3cc(C)cc(C)c3)ccc3ccccc23)c1.O=C(O)c1ccc([N+](=O)[O-])cc1.O=C(O)c1ccc([N+](=O)[O-])cc1.[Au].[Au]
InChIInChI=1S/C52H48P2.2C7H5NO4.2Au/c1-33-21-34(2)26-43(25-33)53(44-27-35(3)22-36(4)28-44)49-19-17-41-13-9-11-15-47(41)51(49)52-48-16-12-10-14-42(48)18-20-50(52)54(45-29-37(5)23-38(6)30-45)46-31-39(7)24-40(8)32-46;2*9-7(10)5-1-3-6(4-2-5)8(11)12;;/h9-32H,1-8H3;2*1-4H,(H,9,10);;
InChIKeyXKFCFYNUVXDUKQ-UHFFFAOYSA-N
MW1463.08 g/mol
LogP14.22
Rot. Bonds11

About [1-[2-bis(3,5-dimethylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-bis(3,5-dimethylphenyl)phosphane;gold;bis(4-nitrobenzoic acid)

[1-[2-bis(3,5-dimethylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-bis(3,5-dimethylphenyl)phosphane;gold;bis(4-nitrobenzoic acid) (PubChem CID 164672630) has the molecular formula C66H58Au2N2O8P2 and a molecular weight of 1463.08 g/mol. Its IUPAC name is [1-[2-bis(3,5-dimethylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-bis(3,5-dimethylphenyl)phosphane;gold;bis(4-nitrobenzoic acid).

Molecular Properties

Compound Name[1-[2-bis(3,5-dimethylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-bis(3,5-dimethylphenyl)phosphane;gold;bis(4-nitrobenzoic acid)
PubChem CID164672630
Molecular FormulaC66H58Au2N2O8P2
Molecular Weight1463.08 g/mol
Exact Mass1462.30
IUPAC Name[1-[2-bis(3,5-dimethylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-bis(3,5-dimethylphenyl)phosphane;gold;bis(4-nitrobenzoic acid)
SMILESCc1cc(C)cc(P(c2cc(C)cc(C)c2)c2ccc3ccccc3c2-c2c(P(c3cc(C)cc(C)c3)c3cc(C)cc(C)c3)ccc3ccccc23)c1.O=C(O)c1ccc([N+](=O)[O-])cc1.O=C(O)c1ccc([N+](=O)[O-])cc1.[Au].[Au]
InChIInChI=1S/C52H48P2.2C7H5NO4.2Au/c1-33-21-34(2)26-43(25-33)53(44-27-35(3)22-36(4)28-44)49-19-17-41-13-9-11-15-47(41)51(49)52-48-16-12-10-14-42(48)18-20-50(52)54(45-29-37(5)23-38(6)30-45)46-31-39(7)24-40(8)32-46;2*9-7(10)5-1-3-6(4-2-5)8(11)12;;/h9-32H,1-8H3;2*1-4H,(H,9,10);;
InChIKeyXKFCFYNUVXDUKQ-UHFFFAOYSA-N
XLogP14.22
TPSA160.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001463.08
LogP ≤ 514.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;ruthenium(1+);acetate
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CID 11457162
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CID 22952292
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[1-[2-bis(3,5-dimethylphenyl)phosphanylnaphthalen-1-yl]-4-trimethylsilylnaphthalen-2-yl]-bis(3,5-dimethylphenyl)phosphane
CID 11445751
4-nitrobenzoic acid;trimethylsilane
CID 175438853
1-methyl-4-nitrobenzene;3-methylphenanthrene
CID 91179240
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Frequently Asked Questions

What is the IUPAC name of [1-[2-bis(3,5-dimethylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-bis(3,5-dimethylphenyl)phosphane;gold;bis(4-nitrobenzoic acid)?
The IUPAC name of [1-[2-bis(3,5-dimethylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-bis(3,5-dimethylphenyl)phosphane;gold;bis(4-nitrobenzoic acid) (CID 164672630) is [1-[2-bis(3,5-dimethylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-bis(3,5-dimethylphenyl)phosphane;gold;bis(4-nitrobenzoic acid).
What is the SMILES notation for [1-[2-bis(3,5-dimethylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-bis(3,5-dimethylphenyl)phosphane;gold;bis(4-nitrobenzoic acid)?
The canonical SMILES for [1-[2-bis(3,5-dimethylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-bis(3,5-dimethylphenyl)phosphane;gold;bis(4-nitrobenzoic acid) is Cc1cc(C)cc(P(c2cc(C)cc(C)c2)c2ccc3ccccc3c2-c2c(P(c3cc(C)cc(C)c3)c3cc(C)cc(C)c3)ccc3ccccc23)c1.O=C(O)c1ccc([N+](=O)[O-])cc1.O=C(O)c1ccc([N+](=O)[O-])cc1.[Au].[Au].
What is the InChIKey of [1-[2-bis(3,5-dimethylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-bis(3,5-dimethylphenyl)phosphane;gold;bis(4-nitrobenzoic acid)?
The InChIKey is XKFCFYNUVXDUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H48P2.2C7H5NO4.2Au/c1-33-21-34(2)26-43(25-33)53(44-27-35(3)22-36(4)28-44)49-19-17-41-13-9-11-15-47(41)51(49)52-48-16-12-10-14-42(48)18-20-50(52)54(45-29-37(5)23-38(6)30-45)46-31-39(7)24-40(8)32-46;2*9-7(10)5-1-3-6(4-2-5)8(11)12;;/h9-32H,1-8H3;2*1-4H,(H,9,10);;.
What are the key properties of [1-[2-bis(3,5-dimethylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-bis(3,5-dimethylphenyl)phosphane;gold;bis(4-nitrobenzoic acid)?
[1-[2-bis(3,5-dimethylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-bis(3,5-dimethylphenyl)phosphane;gold;bis(4-nitrobenzoic acid) has a molecular weight of 1463.08 g/mol, XLogP of 14.22, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-bis(3,5-dimethylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-bis(3,5-dimethylphenyl)phosphane;gold;bis(4-nitrobenzoic acid) is sourced from PubChem (CID 164672630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).