2,4,6-tritert-butyl-1,1-dimethyl-1λ5-phosphacyclohexa-1,3,5-triene

C19H35P — CID 134913041

IUPAC2,4,6-tritert-butyl-1,1-dimethyl-1λ5-phosphacyclohexa-1,3,5-triene
SMILESCC(C)(C)C1=CC(C(C)(C)C)=P(C)(C)C(C(C)(C)C)=C1
InChIInChI=1S/C19H35P/c1-17(2,3)14-12-15(18(4,5)6)20(10,11)16(13-14)19(7,8)9/h12-13H,1-11H3
InChIKeyKIVUVGUNDDPXNO-UHFFFAOYSA-N
MW294.46 g/mol
LogP6.40
Rot. Bonds

About 2,4,6-tritert-butyl-1,1-dimethyl-1λ5-phosphacyclohexa-1,3,5-triene

2,4,6-tritert-butyl-1,1-dimethyl-1λ5-phosphacyclohexa-1,3,5-triene (PubChem CID 134913041) has the molecular formula C19H35P and a molecular weight of 294.46 g/mol. Its IUPAC name is 2,4,6-tritert-butyl-1,1-dimethyl-1λ5-phosphacyclohexa-1,3,5-triene.

Molecular Properties

Compound Name2,4,6-tritert-butyl-1,1-dimethyl-1λ5-phosphacyclohexa-1,3,5-triene
PubChem CID134913041
Molecular FormulaC19H35P
Molecular Weight294.46 g/mol
Exact Mass294.25
IUPAC Name2,4,6-tritert-butyl-1,1-dimethyl-1λ5-phosphacyclohexa-1,3,5-triene
SMILESCC(C)(C)C1=CC(C(C)(C)C)=P(C)(C)C(C(C)(C)C)=C1
InChIInChI=1S/C19H35P/c1-17(2,3)14-12-15(18(4,5)6)20(10,11)16(13-14)19(7,8)9/h12-13H,1-11H3
InChIKeyKIVUVGUNDDPXNO-UHFFFAOYSA-N
XLogP6.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.46
LogP ≤ 56.40
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

1,3,5-tritert-butyl-7-(2,4,6-tritert-butylcyclohepta-2,4,6-trien-1-yl)cyclohepta-1,3,5-triene
CID 15250287
(5E)-2-tert-butyl-5-(3-tert-butylcyclopenta-2,4-dien-1-ylidene)cyclopenta-1,3-diene
CID 13040099
(6S)-3-tert-butyl-5-(3-tert-butyl-5,6-dimethylcyclohexa-2,4-dien-1-yl)-1,6-dimethylcyclohexa-1,3-diene
CID 91444063
(1E)-1-(3-tert-butylcyclopenta-2,4-dien-1-ylidene)-N,N-dimethylethanamine
CID 134897947
(10bS,10cS)-2,7-ditert-butyl-10b,10c-dimethyl-9,10-didehydropyrene
CID 102076413
(3,5-ditert-butyl-1-methoxycyclohexa-2,4-dien-1-yl)boronic acid
CID 155669325
5-tert-butyl-1,1,3-trimethyl-2H-pentalene
CID 86662536
1,2,3-tritert-butylcyclopropene
CID 12501691
1-tert-butyl-3,5-bis(2-methoxypropan-2-yl)benzene
CID 141239687
2,7-ditert-butylpyrene;ethane
CID 161091366
(2R,5S)-3,5-ditert-butyl-2-methoxy-5H-1,2λ5-oxaphosphole 2-oxide
CID 23254820
CID 102222125
CID 102222125

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tritert-butyl-1,1-dimethyl-1λ5-phosphacyclohexa-1,3,5-triene?
The IUPAC name of 2,4,6-tritert-butyl-1,1-dimethyl-1λ5-phosphacyclohexa-1,3,5-triene (CID 134913041) is 2,4,6-tritert-butyl-1,1-dimethyl-1λ5-phosphacyclohexa-1,3,5-triene.
What is the SMILES notation for 2,4,6-tritert-butyl-1,1-dimethyl-1λ5-phosphacyclohexa-1,3,5-triene?
The canonical SMILES for 2,4,6-tritert-butyl-1,1-dimethyl-1λ5-phosphacyclohexa-1,3,5-triene is CC(C)(C)C1=CC(C(C)(C)C)=P(C)(C)C(C(C)(C)C)=C1.
What is the InChIKey of 2,4,6-tritert-butyl-1,1-dimethyl-1λ5-phosphacyclohexa-1,3,5-triene?
The InChIKey is KIVUVGUNDDPXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35P/c1-17(2,3)14-12-15(18(4,5)6)20(10,11)16(13-14)19(7,8)9/h12-13H,1-11H3.
What are the key properties of 2,4,6-tritert-butyl-1,1-dimethyl-1λ5-phosphacyclohexa-1,3,5-triene?
2,4,6-tritert-butyl-1,1-dimethyl-1λ5-phosphacyclohexa-1,3,5-triene has a molecular weight of 294.46 g/mol, XLogP of 6.40, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tritert-butyl-1,1-dimethyl-1λ5-phosphacyclohexa-1,3,5-triene is sourced from PubChem (CID 134913041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).