CID 155771375

C55H70Cl2N2Ru-2 — CID 155771375

IUPAC—
SMILESCCc1cccc(CC)c1N1[CH-]C2(CCCC2)CC1(C)C.CCc1cccc(CC)c1N1[CH-]C2(CCCC2)CC1(C)C.Cl[Ru](Cl)=C1C=C(c2ccccc2)c2ccccc21
InChIInChI=1S/2C20H30N.C15H10.2ClH.Ru/c2*1-5-16-10-9-11-17(6-2)18(16)21-15-20(12-7-8-13-20)14-19(21,3)4;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)15;;;/h2*9-11,15H,5-8,12-14H2,1-4H3;1-9,11H;2*1H;/q2*-1;;;;+2/p-2
InChIKeyRAYIIESKRBBANZ-UHFFFAOYSA-L
MW931.16 g/mol
LogP15.62
Rot. Bonds7

About CID 155771375

CID 155771375 (PubChem CID 155771375) has the molecular formula C55H70Cl2N2Ru-2 and a molecular weight of 931.16 g/mol.

Molecular Properties

Compound NameCID 155771375
PubChem CID155771375
Molecular FormulaC55H70Cl2N2Ru-2
Molecular Weight931.16 g/mol
Exact Mass930.40
IUPAC Name—
SMILESCCc1cccc(CC)c1N1[CH-]C2(CCCC2)CC1(C)C.CCc1cccc(CC)c1N1[CH-]C2(CCCC2)CC1(C)C.Cl[Ru](Cl)=C1C=C(c2ccccc2)c2ccccc21
InChIInChI=1S/2C20H30N.C15H10.2ClH.Ru/c2*1-5-16-10-9-11-17(6-2)18(16)21-15-20(12-7-8-13-20)14-19(21,3)4;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)15;;;/h2*9-11,15H,5-8,12-14H2,1-4H3;1-9,11H;2*1H;/q2*-1;;;;+2/p-2
InChIKeyRAYIIESKRBBANZ-UHFFFAOYSA-L
XLogP15.62
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.16
LogP ≤ 515.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 155771375?
The IUPAC name of CID 155771375 (CID 155771375) is not available.
What is the SMILES notation for CID 155771375?
The canonical SMILES for CID 155771375 is CCc1cccc(CC)c1N1[CH-]C2(CCCC2)CC1(C)C.CCc1cccc(CC)c1N1[CH-]C2(CCCC2)CC1(C)C.Cl[Ru](Cl)=C1C=C(c2ccccc2)c2ccccc21.
What is the InChIKey of CID 155771375?
The InChIKey is RAYIIESKRBBANZ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H30N.C15H10.2ClH.Ru/c2*1-5-16-10-9-11-17(6-2)18(16)21-15-20(12-7-8-13-20)14-19(21,3)4;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)15;;;/h2*9-11,15H,5-8,12-14H2,1-4H3;1-9,11H;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of CID 155771375?
CID 155771375 has a molecular weight of 931.16 g/mol, XLogP of 15.62, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155771375 is sourced from PubChem (CID 155771375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).