CID 126960958

C29H42Cl2Ti — CID 126960958

IUPAC—
SMILESCC(C)C1CC[C@H](C)C[C@H]1[C]1[CH][CH][CH][CH]1.CC1(C)[C]2[CH][CH][CH][C]2C2CC1C2(C)C.Cl[Ti]Cl
InChIInChI=1S/C15H23.C14H19.2ClH.Ti/c1-11(2)14-9-8-12(3)10-15(14)13-6-4-5-7-13;1-13(2)10-7-5-6-9(10)11-8-12(13)14(11,3)4;;;/h4-7,11-12,14-15H,8-10H2,1-3H3;5-7,11-12H,8H2,1-4H3;2*1H;/q;;;;+2/p-2/t12-,14?,15-;;;;/m0..../s1
InChIKeyRRTWVKIBDGUGOT-SWWLIJFXSA-L
MW509.43 g/mol
LogP8.94
Rot. Bonds2

About CID 126960958

CID 126960958 (PubChem CID 126960958) has the molecular formula C29H42Cl2Ti and a molecular weight of 509.43 g/mol.

Molecular Properties

Compound NameCID 126960958
PubChem CID126960958
Molecular FormulaC29H42Cl2Ti
Molecular Weight509.43 g/mol
Exact Mass508.21
IUPAC Name—
SMILESCC(C)C1CC[C@H](C)C[C@H]1[C]1[CH][CH][CH][CH]1.CC1(C)[C]2[CH][CH][CH][C]2C2CC1C2(C)C.Cl[Ti]Cl
InChIInChI=1S/C15H23.C14H19.2ClH.Ti/c1-11(2)14-9-8-12(3)10-15(14)13-6-4-5-7-13;1-13(2)10-7-5-6-9(10)11-8-12(13)14(11,3)4;;;/h4-7,11-12,14-15H,8-10H2,1-3H3;5-7,11-12H,8H2,1-4H3;2*1H;/q;;;;+2/p-2/t12-,14?,15-;;;;/m0..../s1
InChIKeyRRTWVKIBDGUGOT-SWWLIJFXSA-L
XLogP8.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.43
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze CID 126960958 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 126960943
CID 126960943
CID 134992473
CID 134992473
CID 72788762
CID 72788762
4-methyl-2-[5-(5-methyl-2-propan-2-ylcyclohexyl)cyclopenta-1,4-dien-1-yl]-1-propan-2-ylcyclohexane
CID 88632745
CID 134902983
CID 134902983
CID 10962980
CID 10962980
hypochlorous acid;5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 174568794
(1S,2S,4R)-4-methyl-1-propan-2-yl-2-(3-propan-2-ylidenecyclopenta-1,4-dien-1-yl)cyclohexane
CID 101104006
4-methyl-1-propan-2-yl-2-[2,3,4,5-tetrakis(5-methyl-2-propan-2-ylcyclohexyl)cyclopenta-1,4-dien-1-yl]cyclohexane
CID 154422769
3,8-dimethyl-5-propan-2-yl-1,2,3,4,4a,5,6,7-octahydronaphthalene
CID 163050318
(2S)-4-methyl-1,2-di(propan-2-yl)cyclohexane
CID 169042978
2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]quinoline
CID 122214686

Frequently Asked Questions

What is the IUPAC name of CID 126960958?
The IUPAC name of CID 126960958 (CID 126960958) is not available.
What is the SMILES notation for CID 126960958?
The canonical SMILES for CID 126960958 is CC(C)C1CC[C@H](C)C[C@H]1[C]1[CH][CH][CH][CH]1.CC1(C)[C]2[CH][CH][CH][C]2C2CC1C2(C)C.Cl[Ti]Cl.
What is the InChIKey of CID 126960958?
The InChIKey is RRTWVKIBDGUGOT-SWWLIJFXSA-L. The full InChI is InChI=1S/C15H23.C14H19.2ClH.Ti/c1-11(2)14-9-8-12(3)10-15(14)13-6-4-5-7-13;1-13(2)10-7-5-6-9(10)11-8-12(13)14(11,3)4;;;/h4-7,11-12,14-15H,8-10H2,1-3H3;5-7,11-12H,8H2,1-4H3;2*1H;/q;;;;+2/p-2/t12-,14?,15-;;;;/m0..../s1.
What are the key properties of CID 126960958?
CID 126960958 has a molecular weight of 509.43 g/mol, XLogP of 8.94, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 126960958 is sourced from PubChem (CID 126960958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).