1-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-3-tert-butyl-5-ethynylbenzene

C26H44O6P2 — CID 162660194

IUPAC1-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-3-tert-butyl-5-ethynylbenzene
SMILESC#Cc1cc(CC(P(=O)(OC(C)C)OC(C)C)P(=O)(OC(C)C)OC(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C26H44O6P2/c1-13-22-14-23(16-24(15-22)26(10,11)12)17-25(33(27,29-18(2)3)30-19(4)5)34(28,31-20(6)7)32-21(8)9/h1,14-16,18-21,25H,17H2,2-12H3
InChIKeyZHCATCPBHSGHKT-UHFFFAOYSA-N
MW514.58 g/mol
LogP7.92
Rot. Bonds12

About 1-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-3-tert-butyl-5-ethynylbenzene

1-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-3-tert-butyl-5-ethynylbenzene (PubChem CID 162660194) has the molecular formula C26H44O6P2 and a molecular weight of 514.58 g/mol. Its IUPAC name is 1-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-3-tert-butyl-5-ethynylbenzene.

Molecular Properties

Compound Name1-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-3-tert-butyl-5-ethynylbenzene
PubChem CID162660194
Molecular FormulaC26H44O6P2
Molecular Weight514.58 g/mol
Exact Mass514.26
IUPAC Name1-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-3-tert-butyl-5-ethynylbenzene
SMILESC#Cc1cc(CC(P(=O)(OC(C)C)OC(C)C)P(=O)(OC(C)C)OC(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C26H44O6P2/c1-13-22-14-23(16-24(15-22)26(10,11)12)17-25(33(27,29-18(2)3)30-19(4)5)34(28,31-20(6)7)32-21(8)9/h1,14-16,18-21,25H,17H2,2-12H3
InChIKeyZHCATCPBHSGHKT-UHFFFAOYSA-N
XLogP7.92
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.58
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-3-tert-butyl-5-ethynylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 101946705
CID 101946705
CID 89365375
CID 89365375
CID 162661123
CID 162661123
CID 10984242
CID 10984242
CID 15359638
CID 15359638
CID 10386365
CID 10386365
CID 10787490
CID 10787490
CID 12260320
CID 12260320
CID 11602253
CID 11602253
CID 12159383
CID 12159383
CID 14248167
CID 14248167
CID 15873435
CID 15873435

Frequently Asked Questions

What is the IUPAC name of 1-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-3-tert-butyl-5-ethynylbenzene?
The IUPAC name of 1-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-3-tert-butyl-5-ethynylbenzene (CID 162660194) is 1-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-3-tert-butyl-5-ethynylbenzene.
What is the SMILES notation for 1-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-3-tert-butyl-5-ethynylbenzene?
The canonical SMILES for 1-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-3-tert-butyl-5-ethynylbenzene is C#Cc1cc(CC(P(=O)(OC(C)C)OC(C)C)P(=O)(OC(C)C)OC(C)C)cc(C(C)(C)C)c1.
What is the InChIKey of 1-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-3-tert-butyl-5-ethynylbenzene?
The InChIKey is ZHCATCPBHSGHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O6P2/c1-13-22-14-23(16-24(15-22)26(10,11)12)17-25(33(27,29-18(2)3)30-19(4)5)34(28,31-20(6)7)32-21(8)9/h1,14-16,18-21,25H,17H2,2-12H3.
What are the key properties of 1-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-3-tert-butyl-5-ethynylbenzene?
1-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-3-tert-butyl-5-ethynylbenzene has a molecular weight of 514.58 g/mol, XLogP of 7.92, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-3-tert-butyl-5-ethynylbenzene is sourced from PubChem (CID 162660194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).