(2'Z)-6-bromo-2'-(1-phosphanylethylidene)spiro[3H-indene-2,4'-cyclohexane]-1,1'-diimine

C16H18BrN2P — CID 70219619

IUPAC(2'Z)-6-bromo-2'-(1-phosphanylethylidene)spiro[3H-indene-2,4'-cyclohexane]-1,1'-diimine
SMILES[H]/N=C1\c2cc(Br)ccc2CC12CCC(=N\[H])/C(=C(/C)P)C2
InChIInChI=1S/C16H18BrN2P/c1-9(20)13-8-16(5-4-14(13)18)7-10-2-3-11(17)6-12(10)15(16)19/h2-3,6,18-19H,4-5,7-8,20H2,1H3/b13-9-,18-14+,19-15+
InChIKeyKLMOJIKXKRDKLG-ORZJXCINSA-N
MW349.21 g/mol
LogP4.71
Rot. Bonds

About (2'Z)-6-bromo-2'-(1-phosphanylethylidene)spiro[3H-indene-2,4'-cyclohexane]-1,1'-diimine

(2'Z)-6-bromo-2'-(1-phosphanylethylidene)spiro[3H-indene-2,4'-cyclohexane]-1,1'-diimine (PubChem CID 70219619) has the molecular formula C16H18BrN2P and a molecular weight of 349.21 g/mol. Its IUPAC name is (2'Z)-6-bromo-2'-(1-phosphanylethylidene)spiro[3H-indene-2,4'-cyclohexane]-1,1'-diimine.

Molecular Properties

Compound Name(2'Z)-6-bromo-2'-(1-phosphanylethylidene)spiro[3H-indene-2,4'-cyclohexane]-1,1'-diimine
PubChem CID70219619
Molecular FormulaC16H18BrN2P
Molecular Weight349.21 g/mol
Exact Mass348.04
IUPAC Name(2'Z)-6-bromo-2'-(1-phosphanylethylidene)spiro[3H-indene-2,4'-cyclohexane]-1,1'-diimine
SMILES[H]/N=C1\c2cc(Br)ccc2CC12CCC(=N\[H])/C(=C(/C)P)C2
InChIInChI=1S/C16H18BrN2P/c1-9(20)13-8-16(5-4-14(13)18)7-10-2-3-11(17)6-12(10)15(16)19/h2-3,6,18-19H,4-5,7-8,20H2,1H3/b13-9-,18-14+,19-15+
InChIKeyKLMOJIKXKRDKLG-ORZJXCINSA-N
XLogP4.71
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.21
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2'Z)-6-bromo-2'-(1-phosphanylethylidene)spiro[3H-indene-2,4'-cyclohexane]-1,1'-diimine?
The IUPAC name of (2'Z)-6-bromo-2'-(1-phosphanylethylidene)spiro[3H-indene-2,4'-cyclohexane]-1,1'-diimine (CID 70219619) is (2'Z)-6-bromo-2'-(1-phosphanylethylidene)spiro[3H-indene-2,4'-cyclohexane]-1,1'-diimine.
What is the SMILES notation for (2'Z)-6-bromo-2'-(1-phosphanylethylidene)spiro[3H-indene-2,4'-cyclohexane]-1,1'-diimine?
The canonical SMILES for (2'Z)-6-bromo-2'-(1-phosphanylethylidene)spiro[3H-indene-2,4'-cyclohexane]-1,1'-diimine is [H]/N=C1\c2cc(Br)ccc2CC12CCC(=N\[H])/C(=C(/C)P)C2.
What is the InChIKey of (2'Z)-6-bromo-2'-(1-phosphanylethylidene)spiro[3H-indene-2,4'-cyclohexane]-1,1'-diimine?
The InChIKey is KLMOJIKXKRDKLG-ORZJXCINSA-N. The full InChI is InChI=1S/C16H18BrN2P/c1-9(20)13-8-16(5-4-14(13)18)7-10-2-3-11(17)6-12(10)15(16)19/h2-3,6,18-19H,4-5,7-8,20H2,1H3/b13-9-,18-14+,19-15+.
What are the key properties of (2'Z)-6-bromo-2'-(1-phosphanylethylidene)spiro[3H-indene-2,4'-cyclohexane]-1,1'-diimine?
(2'Z)-6-bromo-2'-(1-phosphanylethylidene)spiro[3H-indene-2,4'-cyclohexane]-1,1'-diimine has a molecular weight of 349.21 g/mol, XLogP of 4.71, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2'Z)-6-bromo-2'-(1-phosphanylethylidene)spiro[3H-indene-2,4'-cyclohexane]-1,1'-diimine is sourced from PubChem (CID 70219619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).