CID 162436010

C39H52Cl2NORu- — CID 162436010

IUPAC—
SMILESCC(C)Oc1ccccc1C=[Ru](Cl)Cl.CC(C)c1cccc(C(C)C)c1N1[CH-][C@@]2(C(C)c3ccccc3)CC[C@]1(C)C[C@H]2C
InChIInChI=1S/C29H40N.C10H12O.2ClH.Ru/c1-20(2)25-14-11-15-26(21(3)4)27(25)30-19-29(17-16-28(30,7)18-22(29)5)23(6)24-12-9-8-10-13-24;1-8(2)11-10-7-5-4-6-9(10)3;;;/h8-15,19-23H,16-18H2,1-7H3;3-8H,1-2H3;2*1H;/q-1;;;;+2/p-2/t22-,23?,28-,29+;;;;/m1..../s1
InChIKeyLMSBKWMFRFNXRV-SDELWJNWSA-L
MW722.83 g/mol
LogP11.83
Rot. Bonds8

About CID 162436010

CID 162436010 (PubChem CID 162436010) has the molecular formula C39H52Cl2NORu- and a molecular weight of 722.83 g/mol.

Molecular Properties

Compound NameCID 162436010
PubChem CID162436010
Molecular FormulaC39H52Cl2NORu-
Molecular Weight722.83 g/mol
Exact Mass722.25
IUPAC Name—
SMILESCC(C)Oc1ccccc1C=[Ru](Cl)Cl.CC(C)c1cccc(C(C)C)c1N1[CH-][C@@]2(C(C)c3ccccc3)CC[C@]1(C)C[C@H]2C
InChIInChI=1S/C29H40N.C10H12O.2ClH.Ru/c1-20(2)25-14-11-15-26(21(3)4)27(25)30-19-29(17-16-28(30,7)18-22(29)5)23(6)24-12-9-8-10-13-24;1-8(2)11-10-7-5-4-6-9(10)3;;;/h8-15,19-23H,16-18H2,1-7H3;3-8H,1-2H3;2*1H;/q-1;;;;+2/p-2/t22-,23?,28-,29+;;;;/m1..../s1
InChIKeyLMSBKWMFRFNXRV-SDELWJNWSA-L
XLogP11.83
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.83
LogP ≤ 511.83
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 162436010?
The IUPAC name of CID 162436010 (CID 162436010) is not available.
What is the SMILES notation for CID 162436010?
The canonical SMILES for CID 162436010 is CC(C)Oc1ccccc1C=[Ru](Cl)Cl.CC(C)c1cccc(C(C)C)c1N1[CH-][C@@]2(C(C)c3ccccc3)CC[C@]1(C)C[C@H]2C.
What is the InChIKey of CID 162436010?
The InChIKey is LMSBKWMFRFNXRV-SDELWJNWSA-L. The full InChI is InChI=1S/C29H40N.C10H12O.2ClH.Ru/c1-20(2)25-14-11-15-26(21(3)4)27(25)30-19-29(17-16-28(30,7)18-22(29)5)23(6)24-12-9-8-10-13-24;1-8(2)11-10-7-5-4-6-9(10)3;;;/h8-15,19-23H,16-18H2,1-7H3;3-8H,1-2H3;2*1H;/q-1;;;;+2/p-2/t22-,23?,28-,29+;;;;/m1..../s1.
What are the key properties of CID 162436010?
CID 162436010 has a molecular weight of 722.83 g/mol, XLogP of 11.83, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162436010 is sourced from PubChem (CID 162436010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).