CID 15984603

C42H47Cl2N5Ru — CID 15984603

IUPAC—
SMILESCC(C)c1cccc(C(C)C)c1N1[C]N(c2cccc(N3[C]N(c4c(C(C)C)cccc4C(C)C)C=C3)n2)C=C1.Cl[Ru](Cl)=Cc1ccccc1
InChIInChI=1S/C35H41N5.C7H6.2ClH.Ru/c1-24(2)28-12-9-13-29(25(3)4)34(28)39-20-18-37(22-39)32-16-11-17-33(36-32)38-19-21-40(23-38)35-30(26(5)6)14-10-15-31(35)27(7)8;1-7-5-3-2-4-6-7;;;/h9-21,24-27H,1-8H3;1-6H;2*1H;/q;;;;+2/p-2
InChIKeyPWYNMFRHERUFSR-UHFFFAOYSA-L
MW793.85 g/mol
LogP11.93
Rot. Bonds9

About CID 15984603

CID 15984603 (PubChem CID 15984603) has the molecular formula C42H47Cl2N5Ru and a molecular weight of 793.85 g/mol.

Molecular Properties

Compound NameCID 15984603
PubChem CID15984603
Molecular FormulaC42H47Cl2N5Ru
Molecular Weight793.85 g/mol
Exact Mass793.23
IUPAC Name—
SMILESCC(C)c1cccc(C(C)C)c1N1[C]N(c2cccc(N3[C]N(c4c(C(C)C)cccc4C(C)C)C=C3)n2)C=C1.Cl[Ru](Cl)=Cc1ccccc1
InChIInChI=1S/C35H41N5.C7H6.2ClH.Ru/c1-24(2)28-12-9-13-29(25(3)4)34(28)39-20-18-37(22-39)32-16-11-17-33(36-32)38-19-21-40(23-38)35-30(26(5)6)14-10-15-31(35)27(7)8;1-7-5-3-2-4-6-7;;;/h9-21,24-27H,1-8H3;1-6H;2*1H;/q;;;;+2/p-2
InChIKeyPWYNMFRHERUFSR-UHFFFAOYSA-L
XLogP11.93
TPSA25.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.85
LogP ≤ 511.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of CID 15984603?
The IUPAC name of CID 15984603 (CID 15984603) is not available.
What is the SMILES notation for CID 15984603?
The canonical SMILES for CID 15984603 is CC(C)c1cccc(C(C)C)c1N1[C]N(c2cccc(N3[C]N(c4c(C(C)C)cccc4C(C)C)C=C3)n2)C=C1.Cl[Ru](Cl)=Cc1ccccc1.
What is the InChIKey of CID 15984603?
The InChIKey is PWYNMFRHERUFSR-UHFFFAOYSA-L. The full InChI is InChI=1S/C35H41N5.C7H6.2ClH.Ru/c1-24(2)28-12-9-13-29(25(3)4)34(28)39-20-18-37(22-39)32-16-11-17-33(36-32)38-19-21-40(23-38)35-30(26(5)6)14-10-15-31(35)27(7)8;1-7-5-3-2-4-6-7;;;/h9-21,24-27H,1-8H3;1-6H;2*1H;/q;;;;+2/p-2.
What are the key properties of CID 15984603?
CID 15984603 has a molecular weight of 793.85 g/mol, XLogP of 11.93, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 15984603 is sourced from PubChem (CID 15984603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).