CID 87865771

C37H42Cl2SiTi-4 — CID 87865771

IUPAC—
SMILESCCc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.CCc1cc2c(C(C)C)cccc2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Ti]
InChIInChI=1S/C21H17.C14H17.2CH3.2ClH.Si.Ti/c1-2-15-13-17-9-6-12-20(21(17)14-15)19-11-5-8-16-7-3-4-10-18(16)19;1-4-11-8-12-6-5-7-13(10(2)3)14(12)9-11;;;;;;/h3-14H,2H2,1H3;5-10H,4H2,1-3H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyBDJZRBTYQWSIGF-UHFFFAOYSA-N
MW633.60 g/mol
LogP11.55
Rot. Bonds4

About CID 87865771

CID 87865771 (PubChem CID 87865771) has the molecular formula C37H42Cl2SiTi-4 and a molecular weight of 633.60 g/mol.

Molecular Properties

Compound NameCID 87865771
PubChem CID87865771
Molecular FormulaC37H42Cl2SiTi-4
Molecular Weight633.60 g/mol
Exact Mass632.19
IUPAC Name—
SMILESCCc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.CCc1cc2c(C(C)C)cccc2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Ti]
InChIInChI=1S/C21H17.C14H17.2CH3.2ClH.Si.Ti/c1-2-15-13-17-9-6-12-20(21(17)14-15)19-11-5-8-16-7-3-4-10-18(16)19;1-4-11-8-12-6-5-7-13(10(2)3)14(12)9-11;;;;;;/h3-14H,2H2,1H3;5-10H,4H2,1-3H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyBDJZRBTYQWSIGF-UHFFFAOYSA-N
XLogP11.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.60
LogP ≤ 511.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

CID 87865792
CID 87865792
CID 87865734
CID 87865734
CID 173314100
CID 173314100
bis(1-(2-ethyl-1H-inden-1-id-4-yl)naphthalene);bis(zirconium(2+));dichloride
CID 18628506
CID 87522045
CID 87522045
dimethylsilylidenetitanium(2+);bis(1-(2-ethyl-1H-inden-1-id-4-yl)naphthalene);dihydrochloride
CID 87865793
CID 173314388
CID 173314388
CID 87823190
CID 87823190
dichloro(dimethylsilylidene)titanium;2-ethyl-4-phenyl-1H-inden-1-ide;2-ethyl-4-propan-2-yl-1H-inden-1-ide
CID 173178604
dimethylsilylidenetitanium(2+);1-ethyl-4-(1H-inden-1-id-2-yl)naphthalene;2-ethyl-4-propan-2-yl-1H-inden-1-ide;dihydrochloride
CID 87865764
ethane;bis(1-(2-ethyl-1H-inden-1-id-4-yl)naphthalene);phenylmethylidenesilane;titanium(4+)
CID 151466825
CID 87865812
CID 87865812

Frequently Asked Questions

What is the IUPAC name of CID 87865771?
The IUPAC name of CID 87865771 (CID 87865771) is not available.
What is the SMILES notation for CID 87865771?
The canonical SMILES for CID 87865771 is CCc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.CCc1cc2c(C(C)C)cccc2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Ti].
What is the InChIKey of CID 87865771?
The InChIKey is BDJZRBTYQWSIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17.C14H17.2CH3.2ClH.Si.Ti/c1-2-15-13-17-9-6-12-20(21(17)14-15)19-11-5-8-16-7-3-4-10-18(16)19;1-4-11-8-12-6-5-7-13(10(2)3)14(12)9-11;;;;;;/h3-14H,2H2,1H3;5-10H,4H2,1-3H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87865771?
CID 87865771 has a molecular weight of 633.60 g/mol, XLogP of 11.55, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87865771 is sourced from PubChem (CID 87865771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).