carbanide;dichlorotitanium;(1R)-1-[(1S)-1-[(1S,3R)-2,3,4,5-tetramethylcyclopentyl]ethyl]-2,3,3a,7a-tetrahydro-1H-indene

C21H34Cl2Ti-2 — CID 59962321

About carbanide;dichlorotitanium;(1R)-1-[(1S)-1-[(1S,3R)-2,3,4,5-tetramethylcyclopentyl]ethyl]-2,3,3a,7a-tetrahydro-1H-indene

carbanide;dichlorotitanium;(1R)-1-[(1S)-1-[(1S,3R)-2,3,4,5-tetramethylcyclopentyl]ethyl]-2,3,3a,7a-tetrahydro-1H-indene (PubChem CID 59962321) has the molecular formula C21H34Cl2Ti-2 and a molecular weight of 405.28 g/mol. Its IUPAC name is carbanide;dichlorotitanium;(1R)-1-[(1S)-1-[(1S,3R)-2,3,4,5-tetramethylcyclopentyl]ethyl]-2,3,3a,7a-tetrahydro-1H-indene.

Molecular Properties

• Compound Name: carbanide;dichlorotitanium;(1R)-1-[(1S)-1-[(1S,3R)-2,3,4,5-tetramethylcyclopentyl]ethyl]-2,3,3a,7a-tetrahydro-1H-indene
• PubChem CID: 59962321
• Molecular Formula: C21H34Cl2Ti-2
• Molecular Weight: 405.28 g/mol
• Exact Mass: 404.15
• IUPAC Name: carbanide;dichlorotitanium;(1R)-1-[(1S)-1-[(1S,3R)-2,3,4,5-tetramethylcyclopentyl]ethyl]-2,3,3a,7a-tetrahydro-1H-indene
• SMILES: C[C-]1C(C)[C@H]([C@@H](C)[C@H]2CCC3C=CC=CC32)C(C)[C@@H]1C.Cl[Ti]Cl.[CH3-]
• InChI: InChI=1S/C20H31.CH3.2ClH.Ti/c1-12-13(2)15(4)20(14(12)3)16(5)18-11-10-17-8-6-7-9-19(17)18;;;;/h6-9,12,14-20H,10-11H2,1-5H3;1H3;2*1H;/q2*-1;;;+2/p-2/t12-,14?,15?,16+,17?,18-,19?,20-;;;;/m1..../s1
• InChIKey: OKAFBARIBVDVGK-QLKAZZHYSA-L
• XLogP: 7.35
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.28
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of carbanide;dichlorotitanium;(1R)-1-[(1S)-1-[(1S,3R)-2,3,4,5-tetramethylcyclopentyl]ethyl]-2,3,3a,7a-tetrahydro-1H-indene?

The IUPAC name of carbanide;dichlorotitanium;(1R)-1-[(1S)-1-[(1S,3R)-2,3,4,5-tetramethylcyclopentyl]ethyl]-2,3,3a,7a-tetrahydro-1H-indene (CID 59962321) is carbanide;dichlorotitanium;(1R)-1-[(1S)-1-[(1S,3R)-2,3,4,5-tetramethylcyclopentyl]ethyl]-2,3,3a,7a-tetrahydro-1H-indene.

What is the SMILES notation for carbanide;dichlorotitanium;(1R)-1-[(1S)-1-[(1S,3R)-2,3,4,5-tetramethylcyclopentyl]ethyl]-2,3,3a,7a-tetrahydro-1H-indene?

The canonical SMILES for carbanide;dichlorotitanium;(1R)-1-[(1S)-1-[(1S,3R)-2,3,4,5-tetramethylcyclopentyl]ethyl]-2,3,3a,7a-tetrahydro-1H-indene is C[C-]1C(C)[C@H]([C@@H](C)[C@H]2CCC3C=CC=CC32)C(C)[C@@H]1C.Cl[Ti]Cl.[CH3-].

What is the InChIKey of carbanide;dichlorotitanium;(1R)-1-[(1S)-1-[(1S,3R)-2,3,4,5-tetramethylcyclopentyl]ethyl]-2,3,3a,7a-tetrahydro-1H-indene?

The InChIKey is OKAFBARIBVDVGK-QLKAZZHYSA-L. The full InChI is InChI=1S/C20H31.CH3.2ClH.Ti/c1-12-13(2)15(4)20(14(12)3)16(5)18-11-10-17-8-6-7-9-19(17)18;;;;/h6-9,12,14-20H,10-11H2,1-5H3;1H3;2*1H;/q2*-1;;;+2/p-2/t12-,14?,15?,16+,17?,18-,19?,20-;;;;/m1..../s1.

What are the key properties of carbanide;dichlorotitanium;(1R)-1-[(1S)-1-[(1S,3R)-2,3,4,5-tetramethylcyclopentyl]ethyl]-2,3,3a,7a-tetrahydro-1H-indene?

carbanide;dichlorotitanium;(1R)-1-[(1S)-1-[(1S,3R)-2,3,4,5-tetramethylcyclopentyl]ethyl]-2,3,3a,7a-tetrahydro-1H-indene has a molecular weight of 405.28 g/mol, XLogP of 7.35, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;dichlorotitanium;(1R)-1-[(1S)-1-[(1S,3R)-2,3,4,5-tetramethylcyclopentyl]ethyl]-2,3,3a,7a-tetrahydro-1H-indene is sourced from PubChem (CID 59962321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).