CID 87449262

C44H50Cl2Zr-2 — CID 87449262

IUPAC—
SMILESCC1=CCC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C)=CCC5(C)C.CC1[C-]=CC(C(C)(C)C)=C1.[Cl-].[Cl-].[Zr+2]=Cc1ccccc1
InChIInChI=1S/C27H29.C10H15.C7H6.2ClH.Zr/c1-16-7-9-26(3,4)24-12-18-11-19-13-25-21(17(2)8-10-27(25,5)6)15-23(19)22(18)14-20(16)24;1-8-5-6-9(7-8)10(2,3)4;1-7-5-3-2-4-6-7;;;/h7-8,11-15H,9-10H2,1-6H3;6-8H,1-4H3;1-6H;2*1H;/q2*-1;;;;+2/p-2
InChIKeySNTBAZJDWOFQHJ-UHFFFAOYSA-L
MW741.01 g/mol
LogP6.24
Rot. Bonds1

About CID 87449262

CID 87449262 (PubChem CID 87449262) has the molecular formula C44H50Cl2Zr-2 and a molecular weight of 741.01 g/mol.

Molecular Properties

Compound NameCID 87449262
PubChem CID87449262
Molecular FormulaC44H50Cl2Zr-2
Molecular Weight741.01 g/mol
Exact Mass738.23
IUPAC Name—
SMILESCC1=CCC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C)=CCC5(C)C.CC1[C-]=CC(C(C)(C)C)=C1.[Cl-].[Cl-].[Zr+2]=Cc1ccccc1
InChIInChI=1S/C27H29.C10H15.C7H6.2ClH.Zr/c1-16-7-9-26(3,4)24-12-18-11-19-13-25-21(17(2)8-10-27(25,5)6)15-23(19)22(18)14-20(16)24;1-8-5-6-9(7-8)10(2,3)4;1-7-5-3-2-4-6-7;;;/h7-8,11-15H,9-10H2,1-6H3;6-8H,1-4H3;1-6H;2*1H;/q2*-1;;;;+2/p-2
InChIKeySNTBAZJDWOFQHJ-UHFFFAOYSA-L
XLogP6.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.01
LogP ≤ 56.24
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 87448379
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CID 87449203
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CID 87447939
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CID 87449086

Frequently Asked Questions

What is the IUPAC name of CID 87449262?
The IUPAC name of CID 87449262 (CID 87449262) is not available.
What is the SMILES notation for CID 87449262?
The canonical SMILES for CID 87449262 is CC1=CCC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C)=CCC5(C)C.CC1[C-]=CC(C(C)(C)C)=C1.[Cl-].[Cl-].[Zr+2]=Cc1ccccc1.
What is the InChIKey of CID 87449262?
The InChIKey is SNTBAZJDWOFQHJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H29.C10H15.C7H6.2ClH.Zr/c1-16-7-9-26(3,4)24-12-18-11-19-13-25-21(17(2)8-10-27(25,5)6)15-23(19)22(18)14-20(16)24;1-8-5-6-9(7-8)10(2,3)4;1-7-5-3-2-4-6-7;;;/h7-8,11-15H,9-10H2,1-6H3;6-8H,1-4H3;1-6H;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of CID 87449262?
CID 87449262 has a molecular weight of 741.01 g/mol, XLogP of 6.24, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87449262 is sourced from PubChem (CID 87449262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).