1-phenylpenta-1,4-diyn-3-ylidene-(2,4,6-tritert-butylphenyl)phosphane

C29H35P — CID 54771244

IUPAC1-phenylpenta-1,4-diyn-3-ylidene-(2,4,6-tritert-butylphenyl)phosphane
SMILESC#C/C(C#Cc1ccccc1)=P\c1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C29H35P/c1-11-23(18-17-21-15-13-12-14-16-21)30-26-24(28(5,6)7)19-22(27(2,3)4)20-25(26)29(8,9)10/h1,12-16,19-20H,2-10H3
InChIKeyNUKBAYWABUETFE-UHFFFAOYSA-N
MW414.57 g/mol
LogP7.01
Rot. Bonds1

About 1-phenylpenta-1,4-diyn-3-ylidene-(2,4,6-tritert-butylphenyl)phosphane

1-phenylpenta-1,4-diyn-3-ylidene-(2,4,6-tritert-butylphenyl)phosphane (PubChem CID 54771244) has the molecular formula C29H35P and a molecular weight of 414.57 g/mol. Its IUPAC name is 1-phenylpenta-1,4-diyn-3-ylidene-(2,4,6-tritert-butylphenyl)phosphane.

Molecular Properties

Compound Name1-phenylpenta-1,4-diyn-3-ylidene-(2,4,6-tritert-butylphenyl)phosphane
PubChem CID54771244
Molecular FormulaC29H35P
Molecular Weight414.57 g/mol
Exact Mass414.25
IUPAC Name1-phenylpenta-1,4-diyn-3-ylidene-(2,4,6-tritert-butylphenyl)phosphane
SMILESC#C/C(C#Cc1ccccc1)=P\c1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C29H35P/c1-11-23(18-17-21-15-13-12-14-16-21)30-26-24(28(5,6)7)19-22(27(2,3)4)20-25(26)29(8,9)10/h1,12-16,19-20H,2-10H3
InChIKeyNUKBAYWABUETFE-UHFFFAOYSA-N
XLogP7.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.57
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

[1-phenyl-5-[4-[5-phenyl-5-(2,4,6-tritert-butylphenyl)phosphanylidenepenta-1,3-diynyl]phenyl]penta-2,4-diynylidene]-(2,4,6-tritert-butylphenyl)phosphane
CID 102172132
(1-bromo-2-phenylethylidene)-(2,4,6-tritert-butylphenyl)phosphane
CID 11431063
phenyl-(2,4,6-tritert-butylphenyl)phosphanylidenephosphane
CID 13086218
benzene;carbon monoxide;(2,4,6-tritert-butylphenyl)phosphanylideneosmium
CID 134984450
CID 102307966
CID 102307966
[bromo-(4-methylphenyl)sulfanylmethylidene]-(2,4,6-tritert-butylphenyl)phosphane
CID 134871332
fluoren-9-ylidenemethylidene-(2,4,6-tritert-butylphenyl)phosphane
CID 102303473
lithium diphenyl-[(2,4,6-tritert-butylphenyl)phosphanylidenemethyl]phosphane
CID 177462809
[2,3-dithiophen-2-yl-4-(2,4,6-tritert-butylphenyl)phosphanylidenebuta-1,3-dienylidene]-(2,4,6-tritert-butylphenyl)phosphane
CID 23421786
(2,4,6-tritert-butylphenyl)-[1-(2,4,6-tritert-butylphenyl)phosphanylethylidene]phosphane
CID 16689735
2-[2-(2-phenylethynyl)phenyl]propan-2-ol
CID 168864374
[2,3-bis[bromo(phenyl)methyl]-4-(2,4,6-tritert-butylphenyl)phosphanylidenecyclobut-2-en-1-ylidene]-(2,4,6-tritert-butylphenyl)phosphane
CID 134888306

Frequently Asked Questions

What is the IUPAC name of 1-phenylpenta-1,4-diyn-3-ylidene-(2,4,6-tritert-butylphenyl)phosphane?
The IUPAC name of 1-phenylpenta-1,4-diyn-3-ylidene-(2,4,6-tritert-butylphenyl)phosphane (CID 54771244) is 1-phenylpenta-1,4-diyn-3-ylidene-(2,4,6-tritert-butylphenyl)phosphane.
What is the SMILES notation for 1-phenylpenta-1,4-diyn-3-ylidene-(2,4,6-tritert-butylphenyl)phosphane?
The canonical SMILES for 1-phenylpenta-1,4-diyn-3-ylidene-(2,4,6-tritert-butylphenyl)phosphane is C#C/C(C#Cc1ccccc1)=P\c1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of 1-phenylpenta-1,4-diyn-3-ylidene-(2,4,6-tritert-butylphenyl)phosphane?
The InChIKey is NUKBAYWABUETFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35P/c1-11-23(18-17-21-15-13-12-14-16-21)30-26-24(28(5,6)7)19-22(27(2,3)4)20-25(26)29(8,9)10/h1,12-16,19-20H,2-10H3.
What are the key properties of 1-phenylpenta-1,4-diyn-3-ylidene-(2,4,6-tritert-butylphenyl)phosphane?
1-phenylpenta-1,4-diyn-3-ylidene-(2,4,6-tritert-butylphenyl)phosphane has a molecular weight of 414.57 g/mol, XLogP of 7.01, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylpenta-1,4-diyn-3-ylidene-(2,4,6-tritert-butylphenyl)phosphane is sourced from PubChem (CID 54771244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).