CID 87763389

C43H58Cl2Zr-2 — CID 87763389

IUPAC—
SMILESCC(C)(C)C1=CC[C-]=C1.CC1(C)CCC(C)(C)c2cc3c(cc21)[cH-]c1cc2c(cc13)C(C)(C)CCC2(C)C.[Cl-].[Cl-].[Zr+2]=C1CCCC1
InChIInChI=1S/C29H37.C9H13.C5H8.2ClH.Zr/c1-26(2)9-11-28(5,6)24-16-20-18(14-22(24)26)13-19-15-23-25(17-21(19)20)29(7,8)12-10-27(23,3)4;1-9(2,3)8-6-4-5-7-8;1-2-4-5-3-1;;;/h13-17H,9-12H2,1-8H3;6-7H,4H2,1-3H3;1-4H2;2*1H;/q2*-1;;;;+2/p-2
InChIKeyKOVFMKBGLNCJQW-UHFFFAOYSA-L
MW737.07 g/mol
LogP6.42
Rot. Bonds

About CID 87763389

CID 87763389 (PubChem CID 87763389) has the molecular formula C43H58Cl2Zr-2 and a molecular weight of 737.07 g/mol.

Molecular Properties

Compound NameCID 87763389
PubChem CID87763389
Molecular FormulaC43H58Cl2Zr-2
Molecular Weight737.07 g/mol
Exact Mass734.30
IUPAC Name—
SMILESCC(C)(C)C1=CC[C-]=C1.CC1(C)CCC(C)(C)c2cc3c(cc21)[cH-]c1cc2c(cc13)C(C)(C)CCC2(C)C.[Cl-].[Cl-].[Zr+2]=C1CCCC1
InChIInChI=1S/C29H37.C9H13.C5H8.2ClH.Zr/c1-26(2)9-11-28(5,6)24-16-20-18(14-22(24)26)13-19-15-23-25(17-21(19)20)29(7,8)12-10-27(23,3)4;1-9(2,3)8-6-4-5-7-8;1-2-4-5-3-1;;;/h13-17H,9-12H2,1-8H3;6-7H,4H2,1-3H3;1-4H2;2*1H;/q2*-1;;;;+2/p-2
InChIKeyKOVFMKBGLNCJQW-UHFFFAOYSA-L
XLogP6.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.07
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 87763389?
The IUPAC name of CID 87763389 (CID 87763389) is not available.
What is the SMILES notation for CID 87763389?
The canonical SMILES for CID 87763389 is CC(C)(C)C1=CC[C-]=C1.CC1(C)CCC(C)(C)c2cc3c(cc21)[cH-]c1cc2c(cc13)C(C)(C)CCC2(C)C.[Cl-].[Cl-].[Zr+2]=C1CCCC1.
What is the InChIKey of CID 87763389?
The InChIKey is KOVFMKBGLNCJQW-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H37.C9H13.C5H8.2ClH.Zr/c1-26(2)9-11-28(5,6)24-16-20-18(14-22(24)26)13-19-15-23-25(17-21(19)20)29(7,8)12-10-27(23,3)4;1-9(2,3)8-6-4-5-7-8;1-2-4-5-3-1;;;/h13-17H,9-12H2,1-8H3;6-7H,4H2,1-3H3;1-4H2;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of CID 87763389?
CID 87763389 has a molecular weight of 737.07 g/mol, XLogP of 6.42, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87763389 is sourced from PubChem (CID 87763389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).