CID 24786329

C41H41Cl2N3Ru — CID 24786329

IUPAC—
SMILESCc1cc(C)c(N2[C]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.Cl[Ru](Cl)=C1C=C(c2ccccc2)c2ccccc21.c1ccncc1
InChIInChI=1S/C21H26N2.C15H10.C5H5N.2ClH.Ru/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)15;1-2-4-6-5-3-1;;;/h9-12H,7-8H2,1-6H3;1-9,11H;1-5H;2*1H;/q;;;;;+2/p-2
InChIKeyIQKANNNJBWTQSJ-UHFFFAOYSA-L
MW747.78 g/mol
LogP10.52
Rot. Bonds3

About CID 24786329

CID 24786329 (PubChem CID 24786329) has the molecular formula C41H41Cl2N3Ru and a molecular weight of 747.78 g/mol.

Molecular Properties

Compound NameCID 24786329
PubChem CID24786329
Molecular FormulaC41H41Cl2N3Ru
Molecular Weight747.78 g/mol
Exact Mass747.17
IUPAC Name—
SMILESCc1cc(C)c(N2[C]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.Cl[Ru](Cl)=C1C=C(c2ccccc2)c2ccccc21.c1ccncc1
InChIInChI=1S/C21H26N2.C15H10.C5H5N.2ClH.Ru/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)15;1-2-4-6-5-3-1;;;/h9-12H,7-8H2,1-6H3;1-9,11H;1-5H;2*1H;/q;;;;;+2/p-2
InChIKeyIQKANNNJBWTQSJ-UHFFFAOYSA-L
XLogP10.52
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.78
LogP ≤ 510.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of CID 24786329?
The IUPAC name of CID 24786329 (CID 24786329) is not available.
What is the SMILES notation for CID 24786329?
The canonical SMILES for CID 24786329 is Cc1cc(C)c(N2[C]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.Cl[Ru](Cl)=C1C=C(c2ccccc2)c2ccccc21.c1ccncc1.
What is the InChIKey of CID 24786329?
The InChIKey is IQKANNNJBWTQSJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H26N2.C15H10.C5H5N.2ClH.Ru/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)15;1-2-4-6-5-3-1;;;/h9-12H,7-8H2,1-6H3;1-9,11H;1-5H;2*1H;/q;;;;;+2/p-2.
What are the key properties of CID 24786329?
CID 24786329 has a molecular weight of 747.78 g/mol, XLogP of 10.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 24786329 is sourced from PubChem (CID 24786329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).