CID 87763390

C43H58Cl2Zr-2 — CID 87763390

IUPAC—
SMILESCC(C)(C)C1=CC[C-]=C1.CC1(C)[CH-]CC(C)(C)c2cc3c(cc21)Cc1cc2c(cc1-3)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;;;/h9,14-17H,10-13H2,1-8H3;6-7H,4H2,1-3H3;1-4H2;2*1H;/q2*-1;;;;+2/p-2
InChIKeyBADAUXVPUJDFNL-UHFFFAOYSA-L
MW737.07 g/mol
LogP5.78
Rot. Bonds

About CID 87763390

CID 87763390 (PubChem CID 87763390) has the molecular formula C43H58Cl2Zr-2 and a molecular weight of 737.07 g/mol.

Molecular Properties

Compound NameCID 87763390
PubChem CID87763390
Molecular FormulaC43H58Cl2Zr-2
Molecular Weight737.07 g/mol
Exact Mass734.30
IUPAC Name—
SMILESCC(C)(C)C1=CC[C-]=C1.CC1(C)[CH-]CC(C)(C)c2cc3c(cc21)Cc1cc2c(cc1-3)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;;;/h9,14-17H,10-13H2,1-8H3;6-7H,4H2,1-3H3;1-4H2;2*1H;/q2*-1;;;;+2/p-2
InChIKeyBADAUXVPUJDFNL-UHFFFAOYSA-L
XLogP5.78
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 ≤ 55.78
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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Related Compounds

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CID 87449513
CID 159567886
CID 159567886
bis(2-tert-butylcyclopenta-1,3-diene);methylidenezirconium(2+);dichloride
CID 22617529
bis(2-tert-butylcyclopenta-1,3-diene);ethene;hafnium(4+);dichloride
CID 174428648
CID 87449280
CID 87449280
2-tert-butylcyclopenta-1,3-diene;1-phenylethylidenezirconium(2+);4,5,6,7-tetrahydro-1H-inden-1-ide;dichloride
CID 87557764
CID 87447903
CID 87447903
CID 87447939
CID 87447939
bis(2-tert-butylcyclopenta-1,3-diene);propan-2-ylidenezirconium(2+);difluoride
CID 87532027

Frequently Asked Questions

What is the IUPAC name of CID 87763390?
The IUPAC name of CID 87763390 (CID 87763390) is not available.
What is the SMILES notation for CID 87763390?
The canonical SMILES for CID 87763390 is CC(C)(C)C1=CC[C-]=C1.CC1(C)[CH-]CC(C)(C)c2cc3c(cc21)Cc1cc2c(cc1-3)C(C)(C)CCC2(C)C.[Cl-].[Cl-].[Zr+2]=C1CCCC1.
What is the InChIKey of CID 87763390?
The InChIKey is BADAUXVPUJDFNL-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;;;/h9,14-17H,10-13H2,1-8H3;6-7H,4H2,1-3H3;1-4H2;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of CID 87763390?
CID 87763390 has a molecular weight of 737.07 g/mol, XLogP of 5.78, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87763390 is sourced from PubChem (CID 87763390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).