CID 172748393

C60H75Cl2Zr-3 — CID 172748393

IUPAC—
SMILESCC(C)(C)c1ccc(C(=[Zr])c2ccc(C(C)(C)C)cc2)cc1.C[C-]1C2=C3Cc4ccccc4C3=C3C=CCCC3C2(C)C(C)(C)C(C)(C)C1(C)C.Cl.Cl.c1cc[cH-]c1.c1cc[cH-]c1
InChIInChI=1S/C29H37.C21H26.2C5H5.2ClH.Zr/c1-18-25-22-17-19-13-9-10-14-20(19)24(22)21-15-11-12-16-23(21)29(25,8)28(6,7)27(4,5)26(18,2)3;1-20(2,3)18-11-7-16(8-12-18)15-17-9-13-19(14-10-17)21(4,5)6;2*1-2-4-5-3-1;;;/h9-11,13-15,23H,12,16-17H2,1-8H3;7-14H,1-6H3;2*1-5H;2*1H;/q-1;;2*-1;;;
InChIKeyLXOVEYLMLYXNNG-UHFFFAOYSA-N
MW958.39 g/mol
LogP17.02
Rot. Bonds2

About CID 172748393

CID 172748393 (PubChem CID 172748393) has the molecular formula C60H75Cl2Zr-3 and a molecular weight of 958.39 g/mol.

Molecular Properties

Compound NameCID 172748393
PubChem CID172748393
Molecular FormulaC60H75Cl2Zr-3
Molecular Weight958.39 g/mol
Exact Mass955.43
IUPAC Name—
SMILESCC(C)(C)c1ccc(C(=[Zr])c2ccc(C(C)(C)C)cc2)cc1.C[C-]1C2=C3Cc4ccccc4C3=C3C=CCCC3C2(C)C(C)(C)C(C)(C)C1(C)C.Cl.Cl.c1cc[cH-]c1.c1cc[cH-]c1
InChIInChI=1S/C29H37.C21H26.2C5H5.2ClH.Zr/c1-18-25-22-17-19-13-9-10-14-20(19)24(22)21-15-11-12-16-23(21)29(25,8)28(6,7)27(4,5)26(18,2)3;1-20(2,3)18-11-7-16(8-12-18)15-17-9-13-19(14-10-17)21(4,5)6;2*1-2-4-5-3-1;;;/h9-11,13-15,23H,12,16-17H2,1-8H3;7-14H,1-6H3;2*1-5H;2*1H;/q-1;;2*-1;;;
InChIKeyLXOVEYLMLYXNNG-UHFFFAOYSA-N
XLogP17.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500958.39
LogP ≤ 517.02
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 172748393?
The IUPAC name of CID 172748393 (CID 172748393) is not available.
What is the SMILES notation for CID 172748393?
The canonical SMILES for CID 172748393 is CC(C)(C)c1ccc(C(=[Zr])c2ccc(C(C)(C)C)cc2)cc1.C[C-]1C2=C3Cc4ccccc4C3=C3C=CCCC3C2(C)C(C)(C)C(C)(C)C1(C)C.Cl.Cl.c1cc[cH-]c1.c1cc[cH-]c1.
What is the InChIKey of CID 172748393?
The InChIKey is LXOVEYLMLYXNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37.C21H26.2C5H5.2ClH.Zr/c1-18-25-22-17-19-13-9-10-14-20(19)24(22)21-15-11-12-16-23(21)29(25,8)28(6,7)27(4,5)26(18,2)3;1-20(2,3)18-11-7-16(8-12-18)15-17-9-13-19(14-10-17)21(4,5)6;2*1-2-4-5-3-1;;;/h9-11,13-15,23H,12,16-17H2,1-8H3;7-14H,1-6H3;2*1-5H;2*1H;/q-1;;2*-1;;;.
What are the key properties of CID 172748393?
CID 172748393 has a molecular weight of 958.39 g/mol, XLogP of 17.02, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172748393 is sourced from PubChem (CID 172748393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).