CID 139253249

C39H45Cl2Cu2N2P — CID 139253249

IUPAC—
SMILESCC(C)c1cccc(C(C)C)c1N1[C]N(c2c(C(C)C)cccc2C(C)C)C(P(c2ccccc2)c2ccccc2)=C1.Cl[Cu].Cl[Cu]
InChIInChI=1S/C39H45N2P.2ClH.2Cu/c1-27(2)33-21-15-22-34(28(3)4)38(33)40-25-37(42(31-17-11-9-12-18-31)32-19-13-10-14-20-32)41(26-40)39-35(29(5)6)23-16-24-36(39)30(7)8;;;;/h9-25,27-30H,1-8H3;2*1H;;/q;;;2*+1/p-2
InChIKeyQNAMJWVHKGYSGV-UHFFFAOYSA-L
MW770.78 g/mol
LogP11.81
Rot. Bonds9

About CID 139253249

CID 139253249 (PubChem CID 139253249) has the molecular formula C39H45Cl2Cu2N2P and a molecular weight of 770.78 g/mol.

Molecular Properties

Compound NameCID 139253249
PubChem CID139253249
Molecular FormulaC39H45Cl2Cu2N2P
Molecular Weight770.78 g/mol
Exact Mass768.13
IUPAC Name—
SMILESCC(C)c1cccc(C(C)C)c1N1[C]N(c2c(C(C)C)cccc2C(C)C)C(P(c2ccccc2)c2ccccc2)=C1.Cl[Cu].Cl[Cu]
InChIInChI=1S/C39H45N2P.2ClH.2Cu/c1-27(2)33-21-15-22-34(28(3)4)38(33)40-25-37(42(31-17-11-9-12-18-31)32-19-13-10-14-20-32)41(26-40)39-35(29(5)6)23-16-24-36(39)30(7)8;;;;/h9-25,27-30H,1-8H3;2*1H;;/q;;;2*+1/p-2
InChIKeyQNAMJWVHKGYSGV-UHFFFAOYSA-L
XLogP11.81
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.78
LogP ≤ 511.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 139253249?
The IUPAC name of CID 139253249 (CID 139253249) is not available.
What is the SMILES notation for CID 139253249?
The canonical SMILES for CID 139253249 is CC(C)c1cccc(C(C)C)c1N1[C]N(c2c(C(C)C)cccc2C(C)C)C(P(c2ccccc2)c2ccccc2)=C1.Cl[Cu].Cl[Cu].
What is the InChIKey of CID 139253249?
The InChIKey is QNAMJWVHKGYSGV-UHFFFAOYSA-L. The full InChI is InChI=1S/C39H45N2P.2ClH.2Cu/c1-27(2)33-21-15-22-34(28(3)4)38(33)40-25-37(42(31-17-11-9-12-18-31)32-19-13-10-14-20-32)41(26-40)39-35(29(5)6)23-16-24-36(39)30(7)8;;;;/h9-25,27-30H,1-8H3;2*1H;;/q;;;2*+1/p-2.
What are the key properties of CID 139253249?
CID 139253249 has a molecular weight of 770.78 g/mol, XLogP of 11.81, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139253249 is sourced from PubChem (CID 139253249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).