cyclopentane;(2-dioctylphosphanylcyclopenta-2,4-dien-1-yl)-dioctylphosphane;titanium

C42H76P2Ti-6 — CID 90109233

IUPACcyclopentane;(2-dioctylphosphanylcyclopenta-2,4-dien-1-yl)-dioctylphosphane;titanium
SMILESCCCCCCCCP(CCCCCCCC)c1ccc[c-]1P(CCCCCCCC)CCCCCCCC.[Ti].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C37H71P2.C5H5.Ti/c1-5-9-13-17-21-25-32-38(33-26-22-18-14-10-6-2)36-30-29-31-37(36)39(34-27-23-19-15-11-7-3)35-28-24-20-16-12-8-4;1-2-4-5-3-1;/h29-31H,5-28,32-35H2,1-4H3;1-5H;/q-1;-5;
InChIKeyQIJRMRSEIZELBS-UHFFFAOYSA-N
MW690.89 g/mol
LogP14.46
Rot. Bonds30

About cyclopentane;(2-dioctylphosphanylcyclopenta-2,4-dien-1-yl)-dioctylphosphane;titanium

cyclopentane;(2-dioctylphosphanylcyclopenta-2,4-dien-1-yl)-dioctylphosphane;titanium (PubChem CID 90109233) has the molecular formula C42H76P2Ti-6 and a molecular weight of 690.89 g/mol. Its IUPAC name is cyclopentane;(2-dioctylphosphanylcyclopenta-2,4-dien-1-yl)-dioctylphosphane;titanium.

Molecular Properties

Compound Namecyclopentane;(2-dioctylphosphanylcyclopenta-2,4-dien-1-yl)-dioctylphosphane;titanium
PubChem CID90109233
Molecular FormulaC42H76P2Ti-6
Molecular Weight690.89 g/mol
Exact Mass690.49
IUPAC Namecyclopentane;(2-dioctylphosphanylcyclopenta-2,4-dien-1-yl)-dioctylphosphane;titanium
SMILESCCCCCCCCP(CCCCCCCC)c1ccc[c-]1P(CCCCCCCC)CCCCCCCC.[Ti].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C37H71P2.C5H5.Ti/c1-5-9-13-17-21-25-32-38(33-26-22-18-14-10-6-2)36-30-29-31-37(36)39(34-27-23-19-15-11-7-3)35-28-24-20-16-12-8-4;1-2-4-5-3-1;/h29-31H,5-28,32-35H2,1-4H3;1-5H;/q-1;-5;
InChIKeyQIJRMRSEIZELBS-UHFFFAOYSA-N
XLogP14.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds30
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.89
LogP ≤ 514.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

cyclopentane;(2-dipentylphosphanylcyclopenta-2,4-dien-1-yl)-dipentylphosphane;titanium
CID 90109671
cyclopentane;(2-dioctylphosphanylcyclopenta-2,4-dien-1-yl)-dioctylphosphane;iron
CID 90111916
cyclopentane;(2-dihexylphosphanylcyclopenta-2,4-dien-1-yl)-dihexylphosphane;ruthenium
CID 90110535
cyclopentane;(2-dipentylphosphanylcyclopenta-2,4-dien-1-yl)-dipentylphosphane;hafnium
CID 90108893
dipentyl(phenyl)phosphane
CID 3085487
(2-methylphenyl)-dioctylphosphane
CID 70128590
[2-(2-dipentylphosphanylphenyl)phenyl]-dipentylphosphane
CID 87309662
cyclopentane;iron;1-(2-octadecanoylcyclopenta-2,4-dien-1-yl)octadecan-1-one
CID 174342086
1-heptylphosphol-2-amine
CID 173085045
cyclopentane;iron;5-tetradecylcyclopenta-1,3-diene
CID 175437566
chloro-hexyl-tetradecylphosphane
CID 141135276
(4-butylphenyl)-ethyl-hexylphosphane
CID 90109509

Frequently Asked Questions

What is the IUPAC name of cyclopentane;(2-dioctylphosphanylcyclopenta-2,4-dien-1-yl)-dioctylphosphane;titanium?
The IUPAC name of cyclopentane;(2-dioctylphosphanylcyclopenta-2,4-dien-1-yl)-dioctylphosphane;titanium (CID 90109233) is cyclopentane;(2-dioctylphosphanylcyclopenta-2,4-dien-1-yl)-dioctylphosphane;titanium.
What is the SMILES notation for cyclopentane;(2-dioctylphosphanylcyclopenta-2,4-dien-1-yl)-dioctylphosphane;titanium?
The canonical SMILES for cyclopentane;(2-dioctylphosphanylcyclopenta-2,4-dien-1-yl)-dioctylphosphane;titanium is CCCCCCCCP(CCCCCCCC)c1ccc[c-]1P(CCCCCCCC)CCCCCCCC.[Ti].[cH-]1[cH-][cH-][cH-][cH-]1.
What is the InChIKey of cyclopentane;(2-dioctylphosphanylcyclopenta-2,4-dien-1-yl)-dioctylphosphane;titanium?
The InChIKey is QIJRMRSEIZELBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H71P2.C5H5.Ti/c1-5-9-13-17-21-25-32-38(33-26-22-18-14-10-6-2)36-30-29-31-37(36)39(34-27-23-19-15-11-7-3)35-28-24-20-16-12-8-4;1-2-4-5-3-1;/h29-31H,5-28,32-35H2,1-4H3;1-5H;/q-1;-5;.
What are the key properties of cyclopentane;(2-dioctylphosphanylcyclopenta-2,4-dien-1-yl)-dioctylphosphane;titanium?
cyclopentane;(2-dioctylphosphanylcyclopenta-2,4-dien-1-yl)-dioctylphosphane;titanium has a molecular weight of 690.89 g/mol, XLogP of 14.46, 30 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentane;(2-dioctylphosphanylcyclopenta-2,4-dien-1-yl)-dioctylphosphane;titanium is sourced from PubChem (CID 90109233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).