CID 87449524

C45H44Cl2Zr-2 — CID 87449524

IUPAC—
SMILESCC1=C[CH-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)CC=C2C.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H29.C13H10.C5H5.2ClH.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;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-4-5-3-1;;;/h7-9,12-15H,10-11H2,1-6H3;1-10H;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyHZRMMVPPGKOGOJ-UHFFFAOYSA-L
MW746.98 g/mol
LogP5.36
Rot. Bonds2

About CID 87449524

CID 87449524 (PubChem CID 87449524) has the molecular formula C45H44Cl2Zr-2 and a molecular weight of 746.98 g/mol.

Molecular Properties

Compound NameCID 87449524
PubChem CID87449524
Molecular FormulaC45H44Cl2Zr-2
Molecular Weight746.98 g/mol
Exact Mass744.19
IUPAC Name—
SMILESCC1=C[CH-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)CC=C2C.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H29.C13H10.C5H5.2ClH.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;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-4-5-3-1;;;/h7-9,12-15H,10-11H2,1-6H3;1-10H;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyHZRMMVPPGKOGOJ-UHFFFAOYSA-L
XLogP5.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.98
LogP ≤ 55.36
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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CID 87449086
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CID 87448324
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CID 87447627

Frequently Asked Questions

What is the IUPAC name of CID 87449524?
The IUPAC name of CID 87449524 (CID 87449524) is not available.
What is the SMILES notation for CID 87449524?
The canonical SMILES for CID 87449524 is CC1=C[CH-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)CC=C2C.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.
What is the InChIKey of CID 87449524?
The InChIKey is HZRMMVPPGKOGOJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H29.C13H10.C5H5.2ClH.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;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-4-5-3-1;;;/h7-9,12-15H,10-11H2,1-6H3;1-10H;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of CID 87449524?
CID 87449524 has a molecular weight of 746.98 g/mol, XLogP of 5.36, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87449524 is sourced from PubChem (CID 87449524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).