CID 87449271

C42H50Cl2Zr-4 — CID 87449271

IUPAC—
SMILESC=[Zr].CC(C)(C)C1=CC[C-]=C1.CC1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C.Cl.Cl.[CH3-].[c-]1ccccc1
InChIInChI=1S/C25H25.C9H13.C6H5.CH3.CH2.2ClH.Zr/c1-14-12-24(3,4)22-8-16-7-17-9-23-19(15(2)13-25(23,5)6)11-21(17)20(16)10-18(14)22;1-9(2,3)8-6-4-5-7-8;1-2-4-6-5-3-1;;;;;/h8-12H,7H2,1-6H3;6-7H,4H2,1-3H3;1-5H;1H3;1H2;2*1H;/q4*-1;;;;
InChIKeyPEJQYHQEEAPGEQ-UHFFFAOYSA-N
MW716.99 g/mol
LogP11.92
Rot. Bonds

About CID 87449271

CID 87449271 (PubChem CID 87449271) has the molecular formula C42H50Cl2Zr-4 and a molecular weight of 716.99 g/mol.

Molecular Properties

Compound NameCID 87449271
PubChem CID87449271
Molecular FormulaC42H50Cl2Zr-4
Molecular Weight716.99 g/mol
Exact Mass714.24
IUPAC Name—
SMILESC=[Zr].CC(C)(C)C1=CC[C-]=C1.CC1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C.Cl.Cl.[CH3-].[c-]1ccccc1
InChIInChI=1S/C25H25.C9H13.C6H5.CH3.CH2.2ClH.Zr/c1-14-12-24(3,4)22-8-16-7-17-9-23-19(15(2)13-25(23,5)6)11-21(17)20(16)10-18(14)22;1-9(2,3)8-6-4-5-7-8;1-2-4-6-5-3-1;;;;;/h8-12H,7H2,1-6H3;6-7H,4H2,1-3H3;1-5H;1H3;1H2;2*1H;/q4*-1;;;;
InChIKeyPEJQYHQEEAPGEQ-UHFFFAOYSA-N
XLogP11.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.99
LogP ≤ 511.92
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 87449280
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CID 87447627
CID 87215055
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CID 140540171
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Frequently Asked Questions

What is the IUPAC name of CID 87449271?
The IUPAC name of CID 87449271 (CID 87449271) is not available.
What is the SMILES notation for CID 87449271?
The canonical SMILES for CID 87449271 is C=[Zr].CC(C)(C)C1=CC[C-]=C1.CC1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C.Cl.Cl.[CH3-].[c-]1ccccc1.
What is the InChIKey of CID 87449271?
The InChIKey is PEJQYHQEEAPGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25.C9H13.C6H5.CH3.CH2.2ClH.Zr/c1-14-12-24(3,4)22-8-16-7-17-9-23-19(15(2)13-25(23,5)6)11-21(17)20(16)10-18(14)22;1-9(2,3)8-6-4-5-7-8;1-2-4-6-5-3-1;;;;;/h8-12H,7H2,1-6H3;6-7H,4H2,1-3H3;1-5H;1H3;1H2;2*1H;/q4*-1;;;;.
What are the key properties of CID 87449271?
CID 87449271 has a molecular weight of 716.99 g/mol, XLogP of 11.92, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87449271 is sourced from PubChem (CID 87449271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).