CID 139241153

C60H63Cl2N2PRu — CID 139241153

IUPAC—
SMILESCC(C)c1cccc(C(C)C)c1N1[C]N(c2c(C(C)C)cccc2C(C)C)CC1.Cl[Ru](Cl)=C1C=C(c2ccccc2)c2ccccc21.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H38N2.C18H15P.C15H10.2ClH.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;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)15;;;/h9-14,18-21H,15-16H2,1-8H3;1-15H;1-9,11H;2*1H;/q;;;;;+2/p-2
InChIKeyGZMFTHPVQNQPPT-UHFFFAOYSA-L
MW1015.13 g/mol
LogP15.53
Rot. Bonds10

About CID 139241153

CID 139241153 (PubChem CID 139241153) has the molecular formula C60H63Cl2N2PRu and a molecular weight of 1015.13 g/mol.

Molecular Properties

Compound NameCID 139241153
PubChem CID139241153
Molecular FormulaC60H63Cl2N2PRu
Molecular Weight1015.13 g/mol
Exact Mass1014.31
IUPAC Name—
SMILESCC(C)c1cccc(C(C)C)c1N1[C]N(c2c(C(C)C)cccc2C(C)C)CC1.Cl[Ru](Cl)=C1C=C(c2ccccc2)c2ccccc21.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H38N2.C18H15P.C15H10.2ClH.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;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)15;;;/h9-14,18-21H,15-16H2,1-8H3;1-15H;1-9,11H;2*1H;/q;;;;;+2/p-2
InChIKeyGZMFTHPVQNQPPT-UHFFFAOYSA-L
XLogP15.53
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001015.13
LogP ≤ 515.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 139240143
CID 139240143
1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-(3-phenylinden-1-ylidene)ruthenium;triphenylphosphane
CID 11158877
CID 71560960
CID 71560960
1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide;bis(dichloro-(3-phenylinden-1-ylidene)ruthenium);methane;propyl thiohypoiodite;tris(trimorpholin-4-ylphosphanium);hydrochloride
CID 157304219
CID 71620322
CID 71620322
CID 177428700
CID 177428700
acetonitrile;1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-(3-phenylinden-1-ylidene)ruthenium
CID 154612121
1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-(3-phenylinden-1-ylidene)ruthenium;pyridine
CID 59574881
bis(dichloro-(3-phenylinden-1-ylidene)ruthenium);dichlororuthenium;1,1-diphenylprop-2-yn-1-ol;bis(tricyclohexylphosphanium);tris(triphenylphosphane);bis(triphenylphosphanium)
CID 161313465
CID 139253249
CID 139253249
CID 139253250
CID 139253250
CID 155771375
CID 155771375

Frequently Asked Questions

What is the IUPAC name of CID 139241153?
The IUPAC name of CID 139241153 (CID 139241153) is not available.
What is the SMILES notation for CID 139241153?
The canonical SMILES for CID 139241153 is CC(C)c1cccc(C(C)C)c1N1[C]N(c2c(C(C)C)cccc2C(C)C)CC1.Cl[Ru](Cl)=C1C=C(c2ccccc2)c2ccccc21.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 139241153?
The InChIKey is GZMFTHPVQNQPPT-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H38N2.C18H15P.C15H10.2ClH.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;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)15;;;/h9-14,18-21H,15-16H2,1-8H3;1-15H;1-9,11H;2*1H;/q;;;;;+2/p-2.
What are the key properties of CID 139241153?
CID 139241153 has a molecular weight of 1015.13 g/mol, XLogP of 15.53, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139241153 is sourced from PubChem (CID 139241153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).