CID 139240143

C63H68Cl2N2P2Ru — CID 139240143

IUPAC—
SMILESCC(C)c1cccc(C(C)C)c1N1[C]N(c2c(C(C)C)cccc2C(C)C)CC1.Cl[Ru]Cl.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H38N2.2C18H15P.2ClH.Ru/c1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;;;/h9-14,18-21H,15-16H2,1-8H3;2*1-15H;2*1H;/q;;;;;+2/p-2
InChIKeyFFJMYSROCYZMEE-UHFFFAOYSA-L
MW1087.18 g/mol
LogP15.77
Rot. Bonds12

About CID 139240143

CID 139240143 (PubChem CID 139240143) has the molecular formula C63H68Cl2N2P2Ru and a molecular weight of 1087.18 g/mol.

Molecular Properties

Compound NameCID 139240143
PubChem CID139240143
Molecular FormulaC63H68Cl2N2P2Ru
Molecular Weight1087.18 g/mol
Exact Mass1086.33
IUPAC Name—
SMILESCC(C)c1cccc(C(C)C)c1N1[C]N(c2c(C(C)C)cccc2C(C)C)CC1.Cl[Ru]Cl.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H38N2.2C18H15P.2ClH.Ru/c1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;;;/h9-14,18-21H,15-16H2,1-8H3;2*1-15H;2*1H;/q;;;;;+2/p-2
InChIKeyFFJMYSROCYZMEE-UHFFFAOYSA-L
XLogP15.77
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001087.18
LogP ≤ 515.77
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 139240143?
The IUPAC name of CID 139240143 (CID 139240143) is not available.
What is the SMILES notation for CID 139240143?
The canonical SMILES for CID 139240143 is CC(C)c1cccc(C(C)C)c1N1[C]N(c2c(C(C)C)cccc2C(C)C)CC1.Cl[Ru]Cl.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 139240143?
The InChIKey is FFJMYSROCYZMEE-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H38N2.2C18H15P.2ClH.Ru/c1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;;;/h9-14,18-21H,15-16H2,1-8H3;2*1-15H;2*1H;/q;;;;;+2/p-2.
What are the key properties of CID 139240143?
CID 139240143 has a molecular weight of 1087.18 g/mol, XLogP of 15.77, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139240143 is sourced from PubChem (CID 139240143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).