[(E)-3-(4,4-dimethyl-1,2,3,7,8,9-hexahydrobenzo[7]annulen-6-yl)but-2-enyl]-triphenylphosphanium bromide

C35H40BrP — CID 10008224

IUPAC[(E)-3-(4,4-dimethyl-1,2,3,7,8,9-hexahydrobenzo[7]annulen-6-yl)but-2-enyl]-triphenylphosphanium bromide
SMILESC/C(=C\C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C1=CC2=C(CCC1)CCCC2(C)C.[Br-]
InChIInChI=1S/C35H40P.BrH/c1-28(30-16-13-15-29-17-14-25-35(2,3)34(29)27-30)24-26-36(31-18-7-4-8-19-31,32-20-9-5-10-21-32)33-22-11-6-12-23-33;/h4-12,18-24,27H,13-17,25-26H2,1-3H3;1H/q+1;/p-1/b28-24+;
InChIKeyBDGWTCZGCDNKKG-YTGAECEWSA-M
MW571.58 g/mol
LogP5.55
Rot. Bonds6

About [(E)-3-(4,4-dimethyl-1,2,3,7,8,9-hexahydrobenzo[7]annulen-6-yl)but-2-enyl]-triphenylphosphanium bromide

[(E)-3-(4,4-dimethyl-1,2,3,7,8,9-hexahydrobenzo[7]annulen-6-yl)but-2-enyl]-triphenylphosphanium bromide (PubChem CID 10008224) has the molecular formula C35H40BrP and a molecular weight of 571.58 g/mol. Its IUPAC name is [(E)-3-(4,4-dimethyl-1,2,3,7,8,9-hexahydrobenzo[7]annulen-6-yl)but-2-enyl]-triphenylphosphanium bromide.

Molecular Properties

Compound Name[(E)-3-(4,4-dimethyl-1,2,3,7,8,9-hexahydrobenzo[7]annulen-6-yl)but-2-enyl]-triphenylphosphanium bromide
PubChem CID10008224
Molecular FormulaC35H40BrP
Molecular Weight571.58 g/mol
Exact Mass570.21
IUPAC Name[(E)-3-(4,4-dimethyl-1,2,3,7,8,9-hexahydrobenzo[7]annulen-6-yl)but-2-enyl]-triphenylphosphanium bromide
SMILESC/C(=C\C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C1=CC2=C(CCC1)CCCC2(C)C.[Br-]
InChIInChI=1S/C35H40P.BrH/c1-28(30-16-13-15-29-17-14-25-35(2,3)34(29)27-30)24-26-36(31-18-7-4-8-19-31,32-20-9-5-10-21-32)33-22-11-6-12-23-33;/h4-12,18-24,27H,13-17,25-26H2,1-3H3;1H/q+1;/p-1/b28-24+;
InChIKeyBDGWTCZGCDNKKG-YTGAECEWSA-M
XLogP5.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.58
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-(4,4-dimethyl-1,2,3,7,8,9-hexahydrobenzo[7]annulen-6-yl)but-2-enyl]-triphenylphosphanium bromide?
The IUPAC name of [(E)-3-(4,4-dimethyl-1,2,3,7,8,9-hexahydrobenzo[7]annulen-6-yl)but-2-enyl]-triphenylphosphanium bromide (CID 10008224) is [(E)-3-(4,4-dimethyl-1,2,3,7,8,9-hexahydrobenzo[7]annulen-6-yl)but-2-enyl]-triphenylphosphanium bromide.
What is the SMILES notation for [(E)-3-(4,4-dimethyl-1,2,3,7,8,9-hexahydrobenzo[7]annulen-6-yl)but-2-enyl]-triphenylphosphanium bromide?
The canonical SMILES for [(E)-3-(4,4-dimethyl-1,2,3,7,8,9-hexahydrobenzo[7]annulen-6-yl)but-2-enyl]-triphenylphosphanium bromide is C/C(=C\C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C1=CC2=C(CCC1)CCCC2(C)C.[Br-].
What is the InChIKey of [(E)-3-(4,4-dimethyl-1,2,3,7,8,9-hexahydrobenzo[7]annulen-6-yl)but-2-enyl]-triphenylphosphanium bromide?
The InChIKey is BDGWTCZGCDNKKG-YTGAECEWSA-M. The full InChI is InChI=1S/C35H40P.BrH/c1-28(30-16-13-15-29-17-14-25-35(2,3)34(29)27-30)24-26-36(31-18-7-4-8-19-31,32-20-9-5-10-21-32)33-22-11-6-12-23-33;/h4-12,18-24,27H,13-17,25-26H2,1-3H3;1H/q+1;/p-1/b28-24+;.
What are the key properties of [(E)-3-(4,4-dimethyl-1,2,3,7,8,9-hexahydrobenzo[7]annulen-6-yl)but-2-enyl]-triphenylphosphanium bromide?
[(E)-3-(4,4-dimethyl-1,2,3,7,8,9-hexahydrobenzo[7]annulen-6-yl)but-2-enyl]-triphenylphosphanium bromide has a molecular weight of 571.58 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(4,4-dimethyl-1,2,3,7,8,9-hexahydrobenzo[7]annulen-6-yl)but-2-enyl]-triphenylphosphanium bromide is sourced from PubChem (CID 10008224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).