[2-[2,6-di(propan-2-yl)phenyl]-3,3-dimethyl-2-azoniaspiro[4.5]dec-1-en-1-yl]-diphenylphosphane

C35H45NP+ — CID 132582254

IUPAC[2-[2,6-di(propan-2-yl)phenyl]-3,3-dimethyl-2-azoniaspiro[4.5]dec-1-en-1-yl]-diphenylphosphane
SMILESCC(C)c1cccc(C(C)C)c1[N+]1=C(P(c2ccccc2)c2ccccc2)C2(CCCCC2)CC1(C)C
InChIInChI=1S/C35H45NP/c1-26(2)30-21-16-22-31(27(3)4)32(30)36-33(35(25-34(36,5)6)23-14-9-15-24-35)37(28-17-10-7-11-18-28)29-19-12-8-13-20-29/h7-8,10-13,16-22,26-27H,9,14-15,23-25H2,1-6H3/q+1
InChIKeyDFHYMQOOFAPFFQ-UHFFFAOYSA-N
MW510.73 g/mol
LogP9.24
Rot. Bonds6

About [2-[2,6-di(propan-2-yl)phenyl]-3,3-dimethyl-2-azoniaspiro[4.5]dec-1-en-1-yl]-diphenylphosphane

[2-[2,6-di(propan-2-yl)phenyl]-3,3-dimethyl-2-azoniaspiro[4.5]dec-1-en-1-yl]-diphenylphosphane (PubChem CID 132582254) has the molecular formula C35H45NP+ and a molecular weight of 510.73 g/mol. Its IUPAC name is [2-[2,6-di(propan-2-yl)phenyl]-3,3-dimethyl-2-azoniaspiro[4.5]dec-1-en-1-yl]-diphenylphosphane.

Molecular Properties

Compound Name[2-[2,6-di(propan-2-yl)phenyl]-3,3-dimethyl-2-azoniaspiro[4.5]dec-1-en-1-yl]-diphenylphosphane
PubChem CID132582254
Molecular FormulaC35H45NP+
Molecular Weight510.73 g/mol
Exact Mass510.33
IUPAC Name[2-[2,6-di(propan-2-yl)phenyl]-3,3-dimethyl-2-azoniaspiro[4.5]dec-1-en-1-yl]-diphenylphosphane
SMILESCC(C)c1cccc(C(C)C)c1[N+]1=C(P(c2ccccc2)c2ccccc2)C2(CCCCC2)CC1(C)C
InChIInChI=1S/C35H45NP/c1-26(2)30-21-16-22-31(27(3)4)32(30)36-33(35(25-34(36,5)6)23-14-9-15-24-35)37(28-17-10-7-11-18-28)29-19-12-8-13-20-29/h7-8,10-13,16-22,26-27H,9,14-15,23-25H2,1-6H3/q+1
InChIKeyDFHYMQOOFAPFFQ-UHFFFAOYSA-N
XLogP9.24
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.73
LogP ≤ 59.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[2,6-di(propan-2-yl)phenyl]-1,3,3-trimethyl-2-azoniaspiro[4.5]dec-1-ene
CID 122595108
2-[2,6-di(propan-2-yl)phenyl]-3,3-dimethyl-2-azaspiro[4.5]decane-1-thione
CID 139160540
1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydro-2H-imidazol-1-ium-2-ide;carbon monoxide;hydride;oxolane;ruthenium(2+);bis(triphenylphosphane)
CID 139115150
1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethyl-3H-pyrrol-1-ium tetrafluoroborate
CID 119026240
CID 139240143
CID 139240143
1-(2-propan-2-ylphenyl)cyclohexane-1-carboxylic acid
CID 117368448
chlorogold;triphenylphosphane
CID 10874691
cyclooctene;triphenylphosphane
CID 175429598
plutonium;triphenylphosphane
CID 161300359
1-[2,6-di(propan-2-yl)phenyl]-2,2-dimethyl-4-naphthalen-1-yl-3,4-dihydropyrrol-1-ium
CID 167496233
CID 139253250
CID 139253250
aziridine;1,2-di(propan-2-yl)benzene
CID 88841585

Frequently Asked Questions

What is the IUPAC name of [2-[2,6-di(propan-2-yl)phenyl]-3,3-dimethyl-2-azoniaspiro[4.5]dec-1-en-1-yl]-diphenylphosphane?
The IUPAC name of [2-[2,6-di(propan-2-yl)phenyl]-3,3-dimethyl-2-azoniaspiro[4.5]dec-1-en-1-yl]-diphenylphosphane (CID 132582254) is [2-[2,6-di(propan-2-yl)phenyl]-3,3-dimethyl-2-azoniaspiro[4.5]dec-1-en-1-yl]-diphenylphosphane.
What is the SMILES notation for [2-[2,6-di(propan-2-yl)phenyl]-3,3-dimethyl-2-azoniaspiro[4.5]dec-1-en-1-yl]-diphenylphosphane?
The canonical SMILES for [2-[2,6-di(propan-2-yl)phenyl]-3,3-dimethyl-2-azoniaspiro[4.5]dec-1-en-1-yl]-diphenylphosphane is CC(C)c1cccc(C(C)C)c1[N+]1=C(P(c2ccccc2)c2ccccc2)C2(CCCCC2)CC1(C)C.
What is the InChIKey of [2-[2,6-di(propan-2-yl)phenyl]-3,3-dimethyl-2-azoniaspiro[4.5]dec-1-en-1-yl]-diphenylphosphane?
The InChIKey is DFHYMQOOFAPFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45NP/c1-26(2)30-21-16-22-31(27(3)4)32(30)36-33(35(25-34(36,5)6)23-14-9-15-24-35)37(28-17-10-7-11-18-28)29-19-12-8-13-20-29/h7-8,10-13,16-22,26-27H,9,14-15,23-25H2,1-6H3/q+1.
What are the key properties of [2-[2,6-di(propan-2-yl)phenyl]-3,3-dimethyl-2-azoniaspiro[4.5]dec-1-en-1-yl]-diphenylphosphane?
[2-[2,6-di(propan-2-yl)phenyl]-3,3-dimethyl-2-azoniaspiro[4.5]dec-1-en-1-yl]-diphenylphosphane has a molecular weight of 510.73 g/mol, XLogP of 9.24, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,6-di(propan-2-yl)phenyl]-3,3-dimethyl-2-azoniaspiro[4.5]dec-1-en-1-yl]-diphenylphosphane is sourced from PubChem (CID 132582254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).