CID 15940426

C64H85Cl2N2PRu — CID 15940426

IUPAC—
SMILESC1CCC(P(C2CCCCC2)C2CCCCC2)CC1.CC(C)c1ccc(C(C)C)c(N2[C]N(c3cc(C(C)C)ccc3C(C)C)[C@H](c3ccccc3)[C@H]2c2ccccc2)c1.Cl[Ru](Cl)=Cc1ccccc1
InChIInChI=1S/C39H46N2.C18H33P.C7H6.2ClH.Ru/c1-26(2)32-19-21-34(28(5)6)36(23-32)40-25-41(37-24-33(27(3)4)20-22-35(37)29(7)8)39(31-17-13-10-14-18-31)38(40)30-15-11-9-12-16-30;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-5-3-2-4-6-7;;;/h9-24,26-29,38-39H,1-8H3;16-18H,1-15H2;1-6H;2*1H;/q;;;;;+2/p-2/t38-,39-;;;;;/m1...../s1
InChIKeyKQWGGACVMDQHPK-AXOGFSHHSA-L
MW1085.35 g/mol
LogP20.21
Rot. Bonds12

About CID 15940426

CID 15940426 (PubChem CID 15940426) has the molecular formula C64H85Cl2N2PRu and a molecular weight of 1085.35 g/mol.

Molecular Properties

Compound NameCID 15940426
PubChem CID15940426
Molecular FormulaC64H85Cl2N2PRu
Molecular Weight1085.35 g/mol
Exact Mass1084.49
IUPAC Name—
SMILESC1CCC(P(C2CCCCC2)C2CCCCC2)CC1.CC(C)c1ccc(C(C)C)c(N2[C]N(c3cc(C(C)C)ccc3C(C)C)[C@H](c3ccccc3)[C@H]2c2ccccc2)c1.Cl[Ru](Cl)=Cc1ccccc1
InChIInChI=1S/C39H46N2.C18H33P.C7H6.2ClH.Ru/c1-26(2)32-19-21-34(28(5)6)36(23-32)40-25-41(37-24-33(27(3)4)20-22-35(37)29(7)8)39(31-17-13-10-14-18-31)38(40)30-15-11-9-12-16-30;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-5-3-2-4-6-7;;;/h9-24,26-29,38-39H,1-8H3;16-18H,1-15H2;1-6H;2*1H;/q;;;;;+2/p-2/t38-,39-;;;;;/m1...../s1
InChIKeyKQWGGACVMDQHPK-AXOGFSHHSA-L
XLogP20.21
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001085.35
LogP ≤ 520.21
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 15940426?
The IUPAC name of CID 15940426 (CID 15940426) is not available.
What is the SMILES notation for CID 15940426?
The canonical SMILES for CID 15940426 is C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.CC(C)c1ccc(C(C)C)c(N2[C]N(c3cc(C(C)C)ccc3C(C)C)[C@H](c3ccccc3)[C@H]2c2ccccc2)c1.Cl[Ru](Cl)=Cc1ccccc1.
What is the InChIKey of CID 15940426?
The InChIKey is KQWGGACVMDQHPK-AXOGFSHHSA-L. The full InChI is InChI=1S/C39H46N2.C18H33P.C7H6.2ClH.Ru/c1-26(2)32-19-21-34(28(5)6)36(23-32)40-25-41(37-24-33(27(3)4)20-22-35(37)29(7)8)39(31-17-13-10-14-18-31)38(40)30-15-11-9-12-16-30;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-5-3-2-4-6-7;;;/h9-24,26-29,38-39H,1-8H3;16-18H,1-15H2;1-6H;2*1H;/q;;;;;+2/p-2/t38-,39-;;;;;/m1...../s1.
What are the key properties of CID 15940426?
CID 15940426 has a molecular weight of 1085.35 g/mol, XLogP of 20.21, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 15940426 is sourced from PubChem (CID 15940426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).