[4-[1,3-bis[5-tert-butyl-2-methyl-4-[trideca-1,3,5,7,9,11-hexaynoxy(tridecoxy)phosphanyl]oxyphenyl]butyl]-2-tert-butyl-5-methylphenyl] ditridecyl phosphite;dodecahydrate

C115H187O21P3 — CID 160927950

About [4-[1,3-bis[5-tert-butyl-2-methyl-4-[trideca-1,3,5,7,9,11-hexaynoxy(tridecoxy)phosphanyl]oxyphenyl]butyl]-2-tert-butyl-5-methylphenyl] ditridecyl phosphite;dodecahydrate

[4-[1,3-bis[5-tert-butyl-2-methyl-4-[trideca-1,3,5,7,9,11-hexaynoxy(tridecoxy)phosphanyl]oxyphenyl]butyl]-2-tert-butyl-5-methylphenyl] ditridecyl phosphite;dodecahydrate (PubChem CID 160927950) has the molecular formula C115H187O21P3 and a molecular weight of 1998.66 g/mol. Its IUPAC name is [4-[1,3-bis[5-tert-butyl-2-methyl-4-[trideca-1,3,5,7,9,11-hexaynoxy(tridecoxy)phosphanyl]oxyphenyl]butyl]-2-tert-butyl-5-methylphenyl] ditridecyl phosphite;dodecahydrate.

Molecular Properties

• Compound Name: [4-[1,3-bis[5-tert-butyl-2-methyl-4-[trideca-1,3,5,7,9,11-hexaynoxy(tridecoxy)phosphanyl]oxyphenyl]butyl]-2-tert-butyl-5-methylphenyl] ditridecyl phosphite;dodecahydrate
• PubChem CID: 160927950
• Molecular Formula: C115H187O21P3
• Molecular Weight: 1998.66 g/mol
• Exact Mass: 1997.28
• IUPAC Name: [4-[1,3-bis[5-tert-butyl-2-methyl-4-[trideca-1,3,5,7,9,11-hexaynoxy(tridecoxy)phosphanyl]oxyphenyl]butyl]-2-tert-butyl-5-methylphenyl] ditridecyl phosphite;dodecahydrate
• SMILES: CC#CC#CC#CC#CC#CC#COP(OCCCCCCCCCCCCC)Oc1cc(C)c(C(C)CC(c2cc(C(C)(C)C)c(OP(OC#CC#CC#CC#CC#CC#CC)OCCCCCCCCCCCCC)cc2C)c2cc(C(C)(C)C)c(OP(OCCCCCCCCCCCCC)OCCCCCCCCCCCCC)cc2C)cc1C(C)(C)C.O.O.O.O.O.O.O.O.O.O.O.O
• InChI: InChI=1S/C115H163O9P3.12H2O/c1-20-26-32-38-44-50-56-62-68-74-80-86-116-125(117-87-81-75-69-63-57-51-45-39-33-27-21-2)122-110-93-100(8)103(96-107(110)113(11,12)13)99(7)92-106(104-97-108(114(14,15)16)111(94-101(104)9)123-126(118-88-82-76-70-64-58-52-46-40-34-28-22-3)119-89-83-77-71-65-59-53-47-41-35-29-23-4)105-98-109(115(17,18)19)112(95-102(105)10)124-127(120-90-84-78-72-66-60-54-48-42-36-30-24-5)121-91-85-79-73-67-61-55-49-43-37-31-25-6;;;;;;;;;;;;/h93-99,106H,20,22-24,26,28-30,32,34-36,38,40-42,44,46-48,50,52-54,56,58-60,62,64-66,68,70-72,74,76-78,80,82-84,86,88-90,92H2,1-19H3;12*1H2
• InChIKey: IRMPBNBKQPVNEW-UHFFFAOYSA-N
• XLogP: 23.09
• TPSA: 461.07 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 65
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1998.66
LogP ≤ 5	23.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[1,3-bis[5-tert-butyl-2-methyl-4-[trideca-1,3,5,7,9,11-hexaynoxy(tridecoxy)phosphanyl]oxyphenyl]butyl]-2-tert-butyl-5-methylphenyl] ditridecyl phosphite;dodecahydrate?

The IUPAC name of [4-[1,3-bis[5-tert-butyl-2-methyl-4-[trideca-1,3,5,7,9,11-hexaynoxy(tridecoxy)phosphanyl]oxyphenyl]butyl]-2-tert-butyl-5-methylphenyl] ditridecyl phosphite;dodecahydrate (CID 160927950) is [4-[1,3-bis[5-tert-butyl-2-methyl-4-[trideca-1,3,5,7,9,11-hexaynoxy(tridecoxy)phosphanyl]oxyphenyl]butyl]-2-tert-butyl-5-methylphenyl] ditridecyl phosphite;dodecahydrate.

What is the SMILES notation for [4-[1,3-bis[5-tert-butyl-2-methyl-4-[trideca-1,3,5,7,9,11-hexaynoxy(tridecoxy)phosphanyl]oxyphenyl]butyl]-2-tert-butyl-5-methylphenyl] ditridecyl phosphite;dodecahydrate?

The canonical SMILES for [4-[1,3-bis[5-tert-butyl-2-methyl-4-[trideca-1,3,5,7,9,11-hexaynoxy(tridecoxy)phosphanyl]oxyphenyl]butyl]-2-tert-butyl-5-methylphenyl] ditridecyl phosphite;dodecahydrate is CC#CC#CC#CC#CC#CC#COP(OCCCCCCCCCCCCC)Oc1cc(C)c(C(C)CC(c2cc(C(C)(C)C)c(OP(OC#CC#CC#CC#CC#CC#CC)OCCCCCCCCCCCCC)cc2C)c2cc(C(C)(C)C)c(OP(OCCCCCCCCCCCCC)OCCCCCCCCCCCCC)cc2C)cc1C(C)(C)C.O.O.O.O.O.O.O.O.O.O.O.O.

What is the InChIKey of [4-[1,3-bis[5-tert-butyl-2-methyl-4-[trideca-1,3,5,7,9,11-hexaynoxy(tridecoxy)phosphanyl]oxyphenyl]butyl]-2-tert-butyl-5-methylphenyl] ditridecyl phosphite;dodecahydrate?

The InChIKey is IRMPBNBKQPVNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C115H163O9P3.12H2O/c1-20-26-32-38-44-50-56-62-68-74-80-86-116-125(117-87-81-75-69-63-57-51-45-39-33-27-21-2)122-110-93-100(8)103(96-107(110)113(11,12)13)99(7)92-106(104-97-108(114(14,15)16)111(94-101(104)9)123-126(118-88-82-76-70-64-58-52-46-40-34-28-22-3)119-89-83-77-71-65-59-53-47-41-35-29-23-4)105-98-109(115(17,18)19)112(95-102(105)10)124-127(120-90-84-78-72-66-60-54-48-42-36-30-24-5)121-91-85-79-73-67-61-55-49-43-37-31-25-6;;;;;;;;;;;;/h93-99,106H,20,22-24,26,28-30,32,34-36,38,40-42,44,46-48,50,52-54,56,58-60,62,64-66,68,70-72,74,76-78,80,82-84,86,88-90,92H2,1-19H3;12*1H2.

What are the key properties of [4-[1,3-bis[5-tert-butyl-2-methyl-4-[trideca-1,3,5,7,9,11-hexaynoxy(tridecoxy)phosphanyl]oxyphenyl]butyl]-2-tert-butyl-5-methylphenyl] ditridecyl phosphite;dodecahydrate?

[4-[1,3-bis[5-tert-butyl-2-methyl-4-[trideca-1,3,5,7,9,11-hexaynoxy(tridecoxy)phosphanyl]oxyphenyl]butyl]-2-tert-butyl-5-methylphenyl] ditridecyl phosphite;dodecahydrate has a molecular weight of 1998.66 g/mol, XLogP of 23.09, 65 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1,3-bis[5-tert-butyl-2-methyl-4-[trideca-1,3,5,7,9,11-hexaynoxy(tridecoxy)phosphanyl]oxyphenyl]butyl]-2-tert-butyl-5-methylphenyl] ditridecyl phosphite;dodecahydrate is sourced from PubChem (CID 160927950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).