CID 87447903

C61H76Cl2Zr-2 — CID 87447903

IUPAC—
SMILESCC(C)(C)C1=CC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C(C)(C)C)=CC5(C)C.CC(C)(C)C1=CC[C-]=C1.CC(C)(C)c1ccc(C(=[Zr+2])c2ccc(C(C)(C)C)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C31H37.C21H26.C9H13.2ClH.Zr/c1-28(2,3)26-16-30(7,8)24-12-18-11-19-13-25-23(15-21(19)20(18)14-22(24)26)27(29(4,5)6)17-31(25,9)10;1-20(2,3)18-11-7-16(8-12-18)15-17-9-13-19(14-10-17)21(4,5)6;1-9(2,3)8-6-4-5-7-8;;;/h11-17H,1-10H3;7-14H,1-6H3;6-7H,4H2,1-3H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyJNTZDAPOPHEXII-UHFFFAOYSA-L
MW971.41 g/mol
LogP11.28
Rot. Bonds2

About CID 87447903

CID 87447903 (PubChem CID 87447903) has the molecular formula C61H76Cl2Zr-2 and a molecular weight of 971.41 g/mol.

Molecular Properties

Compound NameCID 87447903
PubChem CID87447903
Molecular FormulaC61H76Cl2Zr-2
Molecular Weight971.41 g/mol
Exact Mass968.44
IUPAC Name—
SMILESCC(C)(C)C1=CC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C(C)(C)C)=CC5(C)C.CC(C)(C)C1=CC[C-]=C1.CC(C)(C)c1ccc(C(=[Zr+2])c2ccc(C(C)(C)C)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C31H37.C21H26.C9H13.2ClH.Zr/c1-28(2,3)26-16-30(7,8)24-12-18-11-19-13-25-23(15-21(19)20(18)14-22(24)26)27(29(4,5)6)17-31(25,9)10;1-20(2,3)18-11-7-16(8-12-18)15-17-9-13-19(14-10-17)21(4,5)6;1-9(2,3)8-6-4-5-7-8;;;/h11-17H,1-10H3;7-14H,1-6H3;6-7H,4H2,1-3H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyJNTZDAPOPHEXII-UHFFFAOYSA-L
XLogP11.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500971.41
LogP ≤ 511.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze CID 87447903 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 87447903?
The IUPAC name of CID 87447903 (CID 87447903) is not available.
What is the SMILES notation for CID 87447903?
The canonical SMILES for CID 87447903 is CC(C)(C)C1=CC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C(C)(C)C)=CC5(C)C.CC(C)(C)C1=CC[C-]=C1.CC(C)(C)c1ccc(C(=[Zr+2])c2ccc(C(C)(C)C)cc2)cc1.[Cl-].[Cl-].
What is the InChIKey of CID 87447903?
The InChIKey is JNTZDAPOPHEXII-UHFFFAOYSA-L. The full InChI is InChI=1S/C31H37.C21H26.C9H13.2ClH.Zr/c1-28(2,3)26-16-30(7,8)24-12-18-11-19-13-25-23(15-21(19)20(18)14-22(24)26)27(29(4,5)6)17-31(25,9)10;1-20(2,3)18-11-7-16(8-12-18)15-17-9-13-19(14-10-17)21(4,5)6;1-9(2,3)8-6-4-5-7-8;;;/h11-17H,1-10H3;7-14H,1-6H3;6-7H,4H2,1-3H3;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of CID 87447903?
CID 87447903 has a molecular weight of 971.41 g/mol, XLogP of 11.28, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87447903 is sourced from PubChem (CID 87447903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).