CID 134991167

C30H34Cl2Ti — CID 134991167

IUPAC—
SMILESCC(C)C1CC([C]2[CH][CH]c3ccccc32)C(C(C)C)CC1[C]1[CH][CH]c2ccccc21.Cl[Ti]Cl
InChIInChI=1S/C30H34.2ClH.Ti/c1-19(2)27-17-30(26-16-14-22-10-6-8-12-24(22)26)28(20(3)4)18-29(27)25-15-13-21-9-5-7-11-23(21)25;;;/h5-16,19-20,27-30H,17-18H2,1-4H3;2*1H;/q;;;+2/p-2
InChIKeyBNHNXPSWMLMHLK-UHFFFAOYSA-L
MW513.38 g/mol
LogP8.72
Rot. Bonds4

About CID 134991167

CID 134991167 (PubChem CID 134991167) has the molecular formula C30H34Cl2Ti and a molecular weight of 513.38 g/mol.

Molecular Properties

Compound NameCID 134991167
PubChem CID134991167
Molecular FormulaC30H34Cl2Ti
Molecular Weight513.38 g/mol
Exact Mass512.15
IUPAC Name—
SMILESCC(C)C1CC([C]2[CH][CH]c3ccccc32)C(C(C)C)CC1[C]1[CH][CH]c2ccccc21.Cl[Ti]Cl
InChIInChI=1S/C30H34.2ClH.Ti/c1-19(2)27-17-30(26-16-14-22-10-6-8-12-24(22)26)28(20(3)4)18-29(27)25-15-13-21-9-5-7-11-23(21)25;;;/h5-16,19-20,27-30H,17-18H2,1-4H3;2*1H;/q;;;+2/p-2
InChIKeyBNHNXPSWMLMHLK-UHFFFAOYSA-L
XLogP8.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.38
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of CID 134991167?
The IUPAC name of CID 134991167 (CID 134991167) is not available.
What is the SMILES notation for CID 134991167?
The canonical SMILES for CID 134991167 is CC(C)C1CC([C]2[CH][CH]c3ccccc32)C(C(C)C)CC1[C]1[CH][CH]c2ccccc21.Cl[Ti]Cl.
What is the InChIKey of CID 134991167?
The InChIKey is BNHNXPSWMLMHLK-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H34.2ClH.Ti/c1-19(2)27-17-30(26-16-14-22-10-6-8-12-24(22)26)28(20(3)4)18-29(27)25-15-13-21-9-5-7-11-23(21)25;;;/h5-16,19-20,27-30H,17-18H2,1-4H3;2*1H;/q;;;+2/p-2.
What are the key properties of CID 134991167?
CID 134991167 has a molecular weight of 513.38 g/mol, XLogP of 8.72, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134991167 is sourced from PubChem (CID 134991167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).