CID 160769355

C48H54Cl2Zr-2 — CID 160769355

IUPAC—
SMILESC[C-]1C2=C3Cc4ccccc4C3=C3C=CCCC3C2(C)C(C)(C)C(C)(C)C1(C)C.Cc1cc[cH-]c1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H37.C13H10.C6H7.2ClH.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;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-6-4-2-3-5-6;;;/h9-11,13-15,23H,12,16-17H2,1-8H3;1-10H;2-5H,1H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyZDERFNRWMWSCKF-UHFFFAOYSA-L
MW793.09 g/mol
LogP6.49
Rot. Bonds2

About CID 160769355

CID 160769355 (PubChem CID 160769355) has the molecular formula C48H54Cl2Zr-2 and a molecular weight of 793.09 g/mol.

Molecular Properties

Compound NameCID 160769355
PubChem CID160769355
Molecular FormulaC48H54Cl2Zr-2
Molecular Weight793.09 g/mol
Exact Mass790.27
IUPAC Name—
SMILESC[C-]1C2=C3Cc4ccccc4C3=C3C=CCCC3C2(C)C(C)(C)C(C)(C)C1(C)C.Cc1cc[cH-]c1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H37.C13H10.C6H7.2ClH.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;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-6-4-2-3-5-6;;;/h9-11,13-15,23H,12,16-17H2,1-8H3;1-10H;2-5H,1H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyZDERFNRWMWSCKF-UHFFFAOYSA-L
XLogP6.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.09
LogP ≤ 56.49
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 160769355?
The IUPAC name of CID 160769355 (CID 160769355) is not available.
What is the SMILES notation for CID 160769355?
The canonical SMILES for CID 160769355 is C[C-]1C2=C3Cc4ccccc4C3=C3C=CCCC3C2(C)C(C)(C)C(C)(C)C1(C)C.Cc1cc[cH-]c1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.
What is the InChIKey of CID 160769355?
The InChIKey is ZDERFNRWMWSCKF-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H37.C13H10.C6H7.2ClH.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;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-6-4-2-3-5-6;;;/h9-11,13-15,23H,12,16-17H2,1-8H3;1-10H;2-5H,1H3;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of CID 160769355?
CID 160769355 has a molecular weight of 793.09 g/mol, XLogP of 6.49, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160769355 is sourced from PubChem (CID 160769355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).