2-cyclohexyl-2-[[3-[(4-ethenyl-2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid;palladium;tetrakis(triphenylphosphane)

C102H93N3O4P4Pd — CID 173162686

IUPAC2-cyclohexyl-2-[[3-[(4-ethenyl-2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid;palladium;tetrakis(triphenylphosphane)
SMILESC=Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)NC(C(=O)O)C2CCCCC2)c(C)c1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H33N3O4.4C18H15P.Pd/c1-4-20-14-18(2)26(19(3)15-20)33-30(37)31-25-17-23-13-9-8-12-22(23)16-24(25)28(34)32-27(29(35)36)21-10-6-5-7-11-21;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;/h4,8-9,12-17,21,27H,1,5-7,10-11H2,2-3H3,(H,32,34)(H,35,36)(H2,31,33,37);4*1-15H;
InChIKeyXQSYRTPYEDNXIJ-UHFFFAOYSA-N
MW1655.20 g/mol
LogP20.28
Rot. Bonds19

About 2-cyclohexyl-2-[[3-[(4-ethenyl-2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid;palladium;tetrakis(triphenylphosphane)

2-cyclohexyl-2-[[3-[(4-ethenyl-2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid;palladium;tetrakis(triphenylphosphane) (PubChem CID 173162686) has the molecular formula C102H93N3O4P4Pd and a molecular weight of 1655.20 g/mol. Its IUPAC name is 2-cyclohexyl-2-[[3-[(4-ethenyl-2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid;palladium;tetrakis(triphenylphosphane).

Molecular Properties

Compound Name2-cyclohexyl-2-[[3-[(4-ethenyl-2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid;palladium;tetrakis(triphenylphosphane)
PubChem CID173162686
Molecular FormulaC102H93N3O4P4Pd
Molecular Weight1655.20 g/mol
Exact Mass1653.52
IUPAC Name2-cyclohexyl-2-[[3-[(4-ethenyl-2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid;palladium;tetrakis(triphenylphosphane)
SMILESC=Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)NC(C(=O)O)C2CCCCC2)c(C)c1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H33N3O4.4C18H15P.Pd/c1-4-20-14-18(2)26(19(3)15-20)33-30(37)31-25-17-23-13-9-8-12-22(23)16-24(25)28(34)32-27(29(35)36)21-10-6-5-7-11-21;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;/h4,8-9,12-17,21,27H,1,5-7,10-11H2,2-3H3,(H,32,34)(H,35,36)(H2,31,33,37);4*1-15H;
InChIKeyXQSYRTPYEDNXIJ-UHFFFAOYSA-N
XLogP20.28
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms114
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001655.20
LogP ≤ 520.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-cyclohexyl-2-[[2-[(4-ethenyl-2,6-dimethylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]acetic acid;palladium;tetrakis(triphenylphosphane)
CID 173162707
(2S)-2-cyclohexyl-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid
CID 44571381
lithium;(2S)-2-[[3-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetic acid;hydroxide;hydrate
CID 159733827
(2S)-2-[[3-[(2-chlorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetic acid
CID 44560952
(2S)-2-cyclohexyl-2-[[3-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid
CID 57462315
(2S)-2-cyclohexyl-2-[[2-[(2,4,6-trimethylphenyl)carbamoylamino]quinoline-3-carbonyl]amino]acetic acid
CID 57462396
2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-5-methylbenzoyl]amino]acetic acid
CID 69348202
(2S)-2-cyclohexyl-2-[[4-(4-formylphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid
CID 87833733
(2S)-2-[[5-chloro-2-[(2-chloro-6-methylphenyl)carbamoylamino]-4-methylbenzoyl]amino]-2-cyclohexylacetic acid
CID 143228991
methyl 2-(oxan-4-yl)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetate
CID 57423544
N-(cyclohexylmethyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carboxamide
CID 58994763
(2S)-2-[[4-(1,3-benzodioxol-5-yl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-2-cyclohexylacetic acid
CID 11692542

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-2-[[3-[(4-ethenyl-2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid;palladium;tetrakis(triphenylphosphane)?
The IUPAC name of 2-cyclohexyl-2-[[3-[(4-ethenyl-2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid;palladium;tetrakis(triphenylphosphane) (CID 173162686) is 2-cyclohexyl-2-[[3-[(4-ethenyl-2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid;palladium;tetrakis(triphenylphosphane).
What is the SMILES notation for 2-cyclohexyl-2-[[3-[(4-ethenyl-2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid;palladium;tetrakis(triphenylphosphane)?
The canonical SMILES for 2-cyclohexyl-2-[[3-[(4-ethenyl-2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid;palladium;tetrakis(triphenylphosphane) is C=Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)NC(C(=O)O)C2CCCCC2)c(C)c1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-cyclohexyl-2-[[3-[(4-ethenyl-2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid;palladium;tetrakis(triphenylphosphane)?
The InChIKey is XQSYRTPYEDNXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O4.4C18H15P.Pd/c1-4-20-14-18(2)26(19(3)15-20)33-30(37)31-25-17-23-13-9-8-12-22(23)16-24(25)28(34)32-27(29(35)36)21-10-6-5-7-11-21;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;/h4,8-9,12-17,21,27H,1,5-7,10-11H2,2-3H3,(H,32,34)(H,35,36)(H2,31,33,37);4*1-15H;.
What are the key properties of 2-cyclohexyl-2-[[3-[(4-ethenyl-2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid;palladium;tetrakis(triphenylphosphane)?
2-cyclohexyl-2-[[3-[(4-ethenyl-2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid;palladium;tetrakis(triphenylphosphane) has a molecular weight of 1655.20 g/mol, XLogP of 20.28, 19 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-2-[[3-[(4-ethenyl-2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid;palladium;tetrakis(triphenylphosphane) is sourced from PubChem (CID 173162686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).