2,3,3a,7a-tetrahydro-1H-indene;dichlorotitanium;(tritert-butyl-λ5-phosphanylidene)azanide

C21H39Cl2NPTi- — CID 23232464

IUPAC2,3,3a,7a-tetrahydro-1H-indene;dichlorotitanium;(tritert-butyl-λ5-phosphanylidene)azanide
SMILESC1=CC2CCCC2C=C1.CC(C)(C)P(=[N-])(C(C)(C)C)C(C)(C)C.Cl[Ti]Cl
InChIInChI=1S/C12H27NP.C9H12.2ClH.Ti/c1-10(2,3)14(13,11(4,5)6)12(7,8)9;1-2-5-9-7-3-6-8(9)4-1;;;/h1-9H3;1-2,4-5,8-9H,3,6-7H2;2*1H;/q-1;;;;+2/p-2
InChIKeyRERBHOBLDKLWMA-UHFFFAOYSA-L
MW455.30 g/mol
LogP9.06
Rot. Bonds

About 2,3,3a,7a-tetrahydro-1H-indene;dichlorotitanium;(tritert-butyl-λ5-phosphanylidene)azanide

2,3,3a,7a-tetrahydro-1H-indene;dichlorotitanium;(tritert-butyl-λ5-phosphanylidene)azanide (PubChem CID 23232464) has the molecular formula C21H39Cl2NPTi- and a molecular weight of 455.30 g/mol. Its IUPAC name is 2,3,3a,7a-tetrahydro-1H-indene;dichlorotitanium;(tritert-butyl-λ5-phosphanylidene)azanide.

Molecular Properties

Compound Name2,3,3a,7a-tetrahydro-1H-indene;dichlorotitanium;(tritert-butyl-λ5-phosphanylidene)azanide
PubChem CID23232464
Molecular FormulaC21H39Cl2NPTi-
Molecular Weight455.30 g/mol
Exact Mass454.17
IUPAC Name2,3,3a,7a-tetrahydro-1H-indene;dichlorotitanium;(tritert-butyl-λ5-phosphanylidene)azanide
SMILESC1=CC2CCCC2C=C1.CC(C)(C)P(=[N-])(C(C)(C)C)C(C)(C)C.Cl[Ti]Cl
InChIInChI=1S/C12H27NP.C9H12.2ClH.Ti/c1-10(2,3)14(13,11(4,5)6)12(7,8)9;1-2-5-9-7-3-6-8(9)4-1;;;/h1-9H3;1-2,4-5,8-9H,3,6-7H2;2*1H;/q-1;;;;+2/p-2
InChIKeyRERBHOBLDKLWMA-UHFFFAOYSA-L
XLogP9.06
TPSA22.30 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.30
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,3,3a,7a-tetrahydro-1H-indene
CID 12652500
2,3,3a,7a-tetrahydro-1H-indene;tris(2,2-dimethylpropanoic acid);zirconium
CID 23231710
1,2,3,4,4a,8a-hexahydronaphthalene;methanamine
CID 143180898
(tritert-butyl-λ5-phosphanylidene)azanide;trichlorotitanium(1+)
CID 140662685
dichlorotitanium;1,2-dimethylcyclopentane
CID 174468926
CID 134928414
CID 134928414
ethane;spiro[2,3,4a,8a-tetrahydro-1H-naphthalene-4,1'-cyclopentane]
CID 153348404
[[(1R)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]oxy-dimethylsilyl]-tert-butylazanide;carbanide;dichlorotitanium
CID 59110802
N-tert-butyl-N-[(1R,2Z,4R)-4-[(1R,2Z,4R)-4-(ditert-butylamino)oxycyclooct-2-en-1-yl]cyclooct-2-en-1-yl]oxy-2-methylpropan-2-amine
CID 11060233
8-propan-2-ylbicyclo[3.2.1]oct-6-ene
CID 155648026
(3S)-3-[(1R)-cyclohex-2-en-1-yl]cyclohexene
CID 95564793
(1S,6S)-10-phenylbicyclo[4.3.1]deca-2,4-diene
CID 98158916

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,7a-tetrahydro-1H-indene;dichlorotitanium;(tritert-butyl-λ5-phosphanylidene)azanide?
The IUPAC name of 2,3,3a,7a-tetrahydro-1H-indene;dichlorotitanium;(tritert-butyl-λ5-phosphanylidene)azanide (CID 23232464) is 2,3,3a,7a-tetrahydro-1H-indene;dichlorotitanium;(tritert-butyl-λ5-phosphanylidene)azanide.
What is the SMILES notation for 2,3,3a,7a-tetrahydro-1H-indene;dichlorotitanium;(tritert-butyl-λ5-phosphanylidene)azanide?
The canonical SMILES for 2,3,3a,7a-tetrahydro-1H-indene;dichlorotitanium;(tritert-butyl-λ5-phosphanylidene)azanide is C1=CC2CCCC2C=C1.CC(C)(C)P(=[N-])(C(C)(C)C)C(C)(C)C.Cl[Ti]Cl.
What is the InChIKey of 2,3,3a,7a-tetrahydro-1H-indene;dichlorotitanium;(tritert-butyl-λ5-phosphanylidene)azanide?
The InChIKey is RERBHOBLDKLWMA-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H27NP.C9H12.2ClH.Ti/c1-10(2,3)14(13,11(4,5)6)12(7,8)9;1-2-5-9-7-3-6-8(9)4-1;;;/h1-9H3;1-2,4-5,8-9H,3,6-7H2;2*1H;/q-1;;;;+2/p-2.
What are the key properties of 2,3,3a,7a-tetrahydro-1H-indene;dichlorotitanium;(tritert-butyl-λ5-phosphanylidene)azanide?
2,3,3a,7a-tetrahydro-1H-indene;dichlorotitanium;(tritert-butyl-λ5-phosphanylidene)azanide has a molecular weight of 455.30 g/mol, XLogP of 9.06, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,7a-tetrahydro-1H-indene;dichlorotitanium;(tritert-butyl-λ5-phosphanylidene)azanide is sourced from PubChem (CID 23232464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).