CID 71620322

C41H51Cl2N3Ru — CID 71620322

IUPAC—
SMILESCC(C)c1cccc(C(C)C)c1N1[C]N(c2c(C(C)C)cccc2C(C)C)CC1.CN(c1ccccc1)c1ccccc1C=[Ru](Cl)Cl
InChIInChI=1S/C27H38N2.C14H13N.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;1-12-8-6-7-11-14(12)15(2)13-9-4-3-5-10-13;;;/h9-14,18-21H,15-16H2,1-8H3;1,3-11H,2H3;2*1H;/q;;;;+2/p-2
InChIKeyUNDQNGNTPYLPND-UHFFFAOYSA-L
MW757.86 g/mol
LogP12.03
Rot. Bonds9

About CID 71620322

CID 71620322 (PubChem CID 71620322) has the molecular formula C41H51Cl2N3Ru and a molecular weight of 757.86 g/mol.

Molecular Properties

Compound NameCID 71620322
PubChem CID71620322
Molecular FormulaC41H51Cl2N3Ru
Molecular Weight757.86 g/mol
Exact Mass757.25
IUPAC Name—
SMILESCC(C)c1cccc(C(C)C)c1N1[C]N(c2c(C(C)C)cccc2C(C)C)CC1.CN(c1ccccc1)c1ccccc1C=[Ru](Cl)Cl
InChIInChI=1S/C27H38N2.C14H13N.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;1-12-8-6-7-11-14(12)15(2)13-9-4-3-5-10-13;;;/h9-14,18-21H,15-16H2,1-8H3;1,3-11H,2H3;2*1H;/q;;;;+2/p-2
InChIKeyUNDQNGNTPYLPND-UHFFFAOYSA-L
XLogP12.03
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.86
LogP ≤ 512.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of CID 71620322?
The IUPAC name of CID 71620322 (CID 71620322) is not available.
What is the SMILES notation for CID 71620322?
The canonical SMILES for CID 71620322 is CC(C)c1cccc(C(C)C)c1N1[C]N(c2c(C(C)C)cccc2C(C)C)CC1.CN(c1ccccc1)c1ccccc1C=[Ru](Cl)Cl.
What is the InChIKey of CID 71620322?
The InChIKey is UNDQNGNTPYLPND-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H38N2.C14H13N.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;1-12-8-6-7-11-14(12)15(2)13-9-4-3-5-10-13;;;/h9-14,18-21H,15-16H2,1-8H3;1,3-11H,2H3;2*1H;/q;;;;+2/p-2.
What are the key properties of CID 71620322?
CID 71620322 has a molecular weight of 757.86 g/mol, XLogP of 12.03, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71620322 is sourced from PubChem (CID 71620322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).