CID 134903121

C38H50Cl2Zr — CID 134903121

IUPAC—
SMILESCC1CCC(C(C)C)C(C2=CC=C[C]3[CH][CH][CH][C]32)C1.CC1CCC(C(C)C)C([C]2[CH][CH][C]3C=CC=C[C]32)C1.Cl[Zr]Cl
InChIInChI=1S/2C19H25.2ClH.Zr/c1-13(2)16-11-10-14(3)12-19(16)18-9-5-7-15-6-4-8-17(15)18;1-13(2)16-10-8-14(3)12-19(16)18-11-9-15-6-4-5-7-17(15)18;;;/h4-9,13-14,16,19H,10-12H2,1-3H3;4-7,9,11,13-14,16,19H,8,10,12H2,1-3H3;2*1H;/q;;;;+2/p-2
InChIKeyOFYJZJDLYYAKKR-UHFFFAOYSA-L
MW668.95 g/mol
LogP11.31
Rot. Bonds4

About CID 134903121

CID 134903121 (PubChem CID 134903121) has the molecular formula C38H50Cl2Zr and a molecular weight of 668.95 g/mol.

Molecular Properties

Compound NameCID 134903121
PubChem CID134903121
Molecular FormulaC38H50Cl2Zr
Molecular Weight668.95 g/mol
Exact Mass666.23
IUPAC Name—
SMILESCC1CCC(C(C)C)C(C2=CC=C[C]3[CH][CH][CH][C]32)C1.CC1CCC(C(C)C)C([C]2[CH][CH][C]3C=CC=C[C]32)C1.Cl[Zr]Cl
InChIInChI=1S/2C19H25.2ClH.Zr/c1-13(2)16-11-10-14(3)12-19(16)18-9-5-7-15-6-4-8-17(15)18;1-13(2)16-10-8-14(3)12-19(16)18-11-9-15-6-4-5-7-17(15)18;;;/h4-9,13-14,16,19H,10-12H2,1-3H3;4-7,9,11,13-14,16,19H,8,10,12H2,1-3H3;2*1H;/q;;;;+2/p-2
InChIKeyOFYJZJDLYYAKKR-UHFFFAOYSA-L
XLogP11.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.95
LogP ≤ 511.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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CID 135085126
cyclopenta-1,3-diene;2-(5-methyl-2-propan-2-ylcyclohexyl)-2,3,3a,7a-tetrahydro-1H-inden-3-ide;zirconium(4+);dichloride
CID 17891398
2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-ide;cyclohexylidenezirconium(2+);cyclopenta-1,3-diene;dichloride
CID 17912803
1-(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-1-yl)-2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluorene
CID 19077895
cyclopenta-1,3-diene;1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-1,2,4,5,6,7-hexahydroinden-2-ide;zirconium(4+);dichloride
CID 21311142
cyclopenta-1,3-diene;1-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-1,2,4,5,6,7-hexahydroinden-2-ide;zirconium(4+);dichloride
CID 21311144

Frequently Asked Questions

What is the IUPAC name of CID 134903121?
The IUPAC name of CID 134903121 (CID 134903121) is not available.
What is the SMILES notation for CID 134903121?
The canonical SMILES for CID 134903121 is CC1CCC(C(C)C)C(C2=CC=C[C]3[CH][CH][CH][C]32)C1.CC1CCC(C(C)C)C([C]2[CH][CH][C]3C=CC=C[C]32)C1.Cl[Zr]Cl.
What is the InChIKey of CID 134903121?
The InChIKey is OFYJZJDLYYAKKR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C19H25.2ClH.Zr/c1-13(2)16-11-10-14(3)12-19(16)18-9-5-7-15-6-4-8-17(15)18;1-13(2)16-10-8-14(3)12-19(16)18-11-9-15-6-4-5-7-17(15)18;;;/h4-9,13-14,16,19H,10-12H2,1-3H3;4-7,9,11,13-14,16,19H,8,10,12H2,1-3H3;2*1H;/q;;;;+2/p-2.
What are the key properties of CID 134903121?
CID 134903121 has a molecular weight of 668.95 g/mol, XLogP of 11.31, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134903121 is sourced from PubChem (CID 134903121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).