(3-butan-2-ylcyclopenta-2,4-dien-1-yl)-tris(4-butylphenyl)silane;titanium

C39H51SiTi- — CID 173494790

IUPAC(3-butan-2-ylcyclopenta-2,4-dien-1-yl)-tris(4-butylphenyl)silane;titanium
SMILESCCCCc1ccc([Si](c2ccc(CCCC)cc2)(c2ccc(CCCC)cc2)[c-]2ccc(C(C)CC)c2)cc1.[Ti]
InChIInChI=1S/C39H51Si.Ti/c1-6-10-13-32-16-23-36(24-17-32)40(39-29-22-35(30-39)31(5)9-4,37-25-18-33(19-26-37)14-11-7-2)38-27-20-34(21-28-38)15-12-8-3;/h16-31H,6-15H2,1-5H3;/q-1;
InChIKeyZCPAXRQZAGOKSM-UHFFFAOYSA-N
MW595.79 g/mol
LogP8.32
Rot. Bonds15

About (3-butan-2-ylcyclopenta-2,4-dien-1-yl)-tris(4-butylphenyl)silane;titanium

(3-butan-2-ylcyclopenta-2,4-dien-1-yl)-tris(4-butylphenyl)silane;titanium (PubChem CID 173494790) has the molecular formula C39H51SiTi- and a molecular weight of 595.79 g/mol. Its IUPAC name is (3-butan-2-ylcyclopenta-2,4-dien-1-yl)-tris(4-butylphenyl)silane;titanium.

Molecular Properties

Compound Name(3-butan-2-ylcyclopenta-2,4-dien-1-yl)-tris(4-butylphenyl)silane;titanium
PubChem CID173494790
Molecular FormulaC39H51SiTi-
Molecular Weight595.79 g/mol
Exact Mass595.32
IUPAC Name(3-butan-2-ylcyclopenta-2,4-dien-1-yl)-tris(4-butylphenyl)silane;titanium
SMILESCCCCc1ccc([Si](c2ccc(CCCC)cc2)(c2ccc(CCCC)cc2)[c-]2ccc(C(C)CC)c2)cc1.[Ti]
InChIInChI=1S/C39H51Si.Ti/c1-6-10-13-32-16-23-36(24-17-32)40(39-29-22-35(30-39)31(5)9-4,37-25-18-33(19-26-37)14-11-7-2)38-27-20-34(21-28-38)15-12-8-3;/h16-31H,6-15H2,1-5H3;/q-1;
InChIKeyZCPAXRQZAGOKSM-UHFFFAOYSA-N
XLogP8.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.79
LogP ≤ 58.32
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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

titanium(4+);tris(3,5-dihexylphenyl)-(3-propan-2-ylcyclopenta-2,4-dien-1-yl)silane;trichloride
CID 160610557
titanium(4+);tris(4-butylphenyl)-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride
CID 173383810
(2-butan-2-ylcyclopenta-2,4-dien-1-yl)-tris(4-butylphenyl)silane
CID 140852530
1-butyl-4-propan-2-ylbenzene;hexane
CID 142937575
1-butyl-4-propan-2-ylbenzene;1,4-di(propan-2-yl)benzene;methane
CID 176687578
1-butan-2-yl-4-(3-chloropropyl)benzene
CID 116926644
1-butyl-4-(1-methoxypropyl)benzene
CID 123986440
1-butyl-4-(1-methoxyethyl)benzene
CID 143934734
bis(4-butylphenyl)-chloro-methylsilane
CID 59164914
1-butyl-4-[(2R)-4-(4-ethylphenyl)pentan-2-yl]benzene
CID 176687461
1-butan-2-yl-3-[3-(4-butan-2-ylphenyl)propyl]benzene
CID 123964762
magnesium bis(2-butan-2-yl-5-propan-2-ylcyclopenta-1,3-diene)
CID 169222878

Frequently Asked Questions

What is the IUPAC name of (3-butan-2-ylcyclopenta-2,4-dien-1-yl)-tris(4-butylphenyl)silane;titanium?
The IUPAC name of (3-butan-2-ylcyclopenta-2,4-dien-1-yl)-tris(4-butylphenyl)silane;titanium (CID 173494790) is (3-butan-2-ylcyclopenta-2,4-dien-1-yl)-tris(4-butylphenyl)silane;titanium.
What is the SMILES notation for (3-butan-2-ylcyclopenta-2,4-dien-1-yl)-tris(4-butylphenyl)silane;titanium?
The canonical SMILES for (3-butan-2-ylcyclopenta-2,4-dien-1-yl)-tris(4-butylphenyl)silane;titanium is CCCCc1ccc([Si](c2ccc(CCCC)cc2)(c2ccc(CCCC)cc2)[c-]2ccc(C(C)CC)c2)cc1.[Ti].
What is the InChIKey of (3-butan-2-ylcyclopenta-2,4-dien-1-yl)-tris(4-butylphenyl)silane;titanium?
The InChIKey is ZCPAXRQZAGOKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51Si.Ti/c1-6-10-13-32-16-23-36(24-17-32)40(39-29-22-35(30-39)31(5)9-4,37-25-18-33(19-26-37)14-11-7-2)38-27-20-34(21-28-38)15-12-8-3;/h16-31H,6-15H2,1-5H3;/q-1;.
What are the key properties of (3-butan-2-ylcyclopenta-2,4-dien-1-yl)-tris(4-butylphenyl)silane;titanium?
(3-butan-2-ylcyclopenta-2,4-dien-1-yl)-tris(4-butylphenyl)silane;titanium has a molecular weight of 595.79 g/mol, XLogP of 8.32, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butan-2-ylcyclopenta-2,4-dien-1-yl)-tris(4-butylphenyl)silane;titanium is sourced from PubChem (CID 173494790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).