ditert-butyl-(3-ditert-butylphosphanylcyclopenta-1,4-dien-1-yl)phosphane

C21H40P2 — CID 102049504

IUPACditert-butyl-(3-ditert-butylphosphanylcyclopenta-1,4-dien-1-yl)phosphane
SMILESCC(C)(C)P(C1=CC(P(C(C)(C)C)C(C)(C)C)C=C1)C(C)(C)C
InChIInChI=1S/C21H40P2/c1-18(2,3)22(19(4,5)6)16-13-14-17(15-16)23(20(7,8)9)21(10,11)12/h13-16H,1-12H3
InChIKeySXTIYMIFWTUSCW-UHFFFAOYSA-N
MW354.50 g/mol
LogP7.97
Rot. Bonds2

About ditert-butyl-(3-ditert-butylphosphanylcyclopenta-1,4-dien-1-yl)phosphane

ditert-butyl-(3-ditert-butylphosphanylcyclopenta-1,4-dien-1-yl)phosphane (PubChem CID 102049504) has the molecular formula C21H40P2 and a molecular weight of 354.50 g/mol. Its IUPAC name is ditert-butyl-(3-ditert-butylphosphanylcyclopenta-1,4-dien-1-yl)phosphane.

Molecular Properties

Compound Nameditert-butyl-(3-ditert-butylphosphanylcyclopenta-1,4-dien-1-yl)phosphane
PubChem CID102049504
Molecular FormulaC21H40P2
Molecular Weight354.50 g/mol
Exact Mass354.26
IUPAC Nameditert-butyl-(3-ditert-butylphosphanylcyclopenta-1,4-dien-1-yl)phosphane
SMILESCC(C)(C)P(C1=CC(P(C(C)(C)C)C(C)(C)C)C=C1)C(C)(C)C
InChIInChI=1S/C21H40P2/c1-18(2,3)22(19(4,5)6)16-13-14-17(15-16)23(20(7,8)9)21(10,11)12/h13-16H,1-12H3
InChIKeySXTIYMIFWTUSCW-UHFFFAOYSA-N
XLogP7.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.50
LogP ≤ 57.97
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

(3-tert-butylcyclopenta-1,4-dien-1-yl)-di(propan-2-yl)phosphane
CID 170690127
(3-tert-butylcyclopenta-2,4-dien-1-yl)-diphenylphosphane
CID 15822183
bis(3-tert-butylcyclopenta-2,4-dien-1-yl)-phenylphosphane
CID 102030256
ditert-butyl-(5-methoxycyclopenta-1,3-dien-1-yl)phosphane
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CID 89106477
5-methyl-2-(2,2,3-trimethylpentan-3-yl)cyclopenta-1,3-diene
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CID 87286096
(4R,6R)-4-chloro-6-(2-chloropropan-2-yl)-3-methylidenecyclohexene
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(1R,2S)-4-methylcyclohexa-3,5-diene-1,2-diol
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tert-butyl-cyclopenta-2,4-dien-1-yl-pyridin-2-ylphosphane
CID 126497398
2-tert-butyl-7-methyl-4b,8a,9,9a-tetrahydro-4aH-fluorene
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Frequently Asked Questions

What is the IUPAC name of ditert-butyl-(3-ditert-butylphosphanylcyclopenta-1,4-dien-1-yl)phosphane?
The IUPAC name of ditert-butyl-(3-ditert-butylphosphanylcyclopenta-1,4-dien-1-yl)phosphane (CID 102049504) is ditert-butyl-(3-ditert-butylphosphanylcyclopenta-1,4-dien-1-yl)phosphane.
What is the SMILES notation for ditert-butyl-(3-ditert-butylphosphanylcyclopenta-1,4-dien-1-yl)phosphane?
The canonical SMILES for ditert-butyl-(3-ditert-butylphosphanylcyclopenta-1,4-dien-1-yl)phosphane is CC(C)(C)P(C1=CC(P(C(C)(C)C)C(C)(C)C)C=C1)C(C)(C)C.
What is the InChIKey of ditert-butyl-(3-ditert-butylphosphanylcyclopenta-1,4-dien-1-yl)phosphane?
The InChIKey is SXTIYMIFWTUSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40P2/c1-18(2,3)22(19(4,5)6)16-13-14-17(15-16)23(20(7,8)9)21(10,11)12/h13-16H,1-12H3.
What are the key properties of ditert-butyl-(3-ditert-butylphosphanylcyclopenta-1,4-dien-1-yl)phosphane?
ditert-butyl-(3-ditert-butylphosphanylcyclopenta-1,4-dien-1-yl)phosphane has a molecular weight of 354.50 g/mol, XLogP of 7.97, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl-(3-ditert-butylphosphanylcyclopenta-1,4-dien-1-yl)phosphane is sourced from PubChem (CID 102049504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).