diphenyl-[6-[[5,11,17,23-tetratert-butyl-27-[(6-diphenylphosphanyl-2-pyridinyl)methoxy]-26,28-dipropoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]-2-pyridinyl]phosphane

C86H96N2O4P2 — CID 102240791

About diphenyl-[6-[[5,11,17,23-tetratert-butyl-27-[(6-diphenylphosphanyl-2-pyridinyl)methoxy]-26,28-dipropoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]-2-pyridinyl]phosphane

diphenyl-[6-[[5,11,17,23-tetratert-butyl-27-[(6-diphenylphosphanyl-2-pyridinyl)methoxy]-26,28-dipropoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]-2-pyridinyl]phosphane (PubChem CID 102240791) has the molecular formula C86H96N2O4P2 and a molecular weight of 1283.67 g/mol. Its IUPAC name is diphenyl-[6-[[5,11,17,23-tetratert-butyl-27-[(6-diphenylphosphanyl-2-pyridinyl)methoxy]-26,28-dipropoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]-2-pyridinyl]phosphane.

Molecular Properties

• Compound Name: diphenyl-[6-[[5,11,17,23-tetratert-butyl-27-[(6-diphenylphosphanyl-2-pyridinyl)methoxy]-26,28-dipropoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]-2-pyridinyl]phosphane
• PubChem CID: 102240791
• Molecular Formula: C86H96N2O4P2
• Molecular Weight: 1283.67 g/mol
• Exact Mass: 1282.68
• IUPAC Name: diphenyl-[6-[[5,11,17,23-tetratert-butyl-27-[(6-diphenylphosphanyl-2-pyridinyl)methoxy]-26,28-dipropoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]-2-pyridinyl]phosphane
• SMILES: CCCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCc1cccc(P(c3ccccc3)c3ccccc3)n1)Cc1cc(C(C)(C)C)cc(c1OCCC)Cc1cc(C(C)(C)C)cc(c1OCc1cccc(P(c3ccccc3)c3ccccc3)n1)C2
• InChI: InChI=1S/C86H96N2O4P2/c1-15-43-89-79-59-45-63-53-69(85(9,10)11)55-65(81(63)91-57-71-31-29-41-77(87-71)93(73-33-21-17-22-34-73)74-35-23-18-24-36-74)47-61-51-68(84(6,7)8)52-62(80(61)90-44-16-2)48-66-56-70(86(12,13)14)54-64(46-60(79)50-67(49-59)83(3,4)5)82(66)92-58-72-32-30-42-78(88-72)94(75-37-25-19-26-38-75)76-39-27-20-28-40-76/h17-42,49-56H,15-16,43-48,57-58H2,1-14H3
• InChIKey: WKSOXDBUUUVQOI-UHFFFAOYSA-N
• XLogP: 18.60
• TPSA: 62.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1283.67
LogP ≤ 5	18.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of diphenyl-[6-[[5,11,17,23-tetratert-butyl-27-[(6-diphenylphosphanyl-2-pyridinyl)methoxy]-26,28-dipropoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]-2-pyridinyl]phosphane?

The IUPAC name of diphenyl-[6-[[5,11,17,23-tetratert-butyl-27-[(6-diphenylphosphanyl-2-pyridinyl)methoxy]-26,28-dipropoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]-2-pyridinyl]phosphane (CID 102240791) is diphenyl-[6-[[5,11,17,23-tetratert-butyl-27-[(6-diphenylphosphanyl-2-pyridinyl)methoxy]-26,28-dipropoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]-2-pyridinyl]phosphane.

What is the SMILES notation for diphenyl-[6-[[5,11,17,23-tetratert-butyl-27-[(6-diphenylphosphanyl-2-pyridinyl)methoxy]-26,28-dipropoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]-2-pyridinyl]phosphane?

The canonical SMILES for diphenyl-[6-[[5,11,17,23-tetratert-butyl-27-[(6-diphenylphosphanyl-2-pyridinyl)methoxy]-26,28-dipropoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]-2-pyridinyl]phosphane is CCCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCc1cccc(P(c3ccccc3)c3ccccc3)n1)Cc1cc(C(C)(C)C)cc(c1OCCC)Cc1cc(C(C)(C)C)cc(c1OCc1cccc(P(c3ccccc3)c3ccccc3)n1)C2.

What is the InChIKey of diphenyl-[6-[[5,11,17,23-tetratert-butyl-27-[(6-diphenylphosphanyl-2-pyridinyl)methoxy]-26,28-dipropoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]-2-pyridinyl]phosphane?

The InChIKey is WKSOXDBUUUVQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H96N2O4P2/c1-15-43-89-79-59-45-63-53-69(85(9,10)11)55-65(81(63)91-57-71-31-29-41-77(87-71)93(73-33-21-17-22-34-73)74-35-23-18-24-36-74)47-61-51-68(84(6,7)8)52-62(80(61)90-44-16-2)48-66-56-70(86(12,13)14)54-64(46-60(79)50-67(49-59)83(3,4)5)82(66)92-58-72-32-30-42-78(88-72)94(75-37-25-19-26-38-75)76-39-27-20-28-40-76/h17-42,49-56H,15-16,43-48,57-58H2,1-14H3.

What are the key properties of diphenyl-[6-[[5,11,17,23-tetratert-butyl-27-[(6-diphenylphosphanyl-2-pyridinyl)methoxy]-26,28-dipropoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]-2-pyridinyl]phosphane?

diphenyl-[6-[[5,11,17,23-tetratert-butyl-27-[(6-diphenylphosphanyl-2-pyridinyl)methoxy]-26,28-dipropoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]-2-pyridinyl]phosphane has a molecular weight of 1283.67 g/mol, XLogP of 18.60, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for diphenyl-[6-[[5,11,17,23-tetratert-butyl-27-[(6-diphenylphosphanyl-2-pyridinyl)methoxy]-26,28-dipropoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]-2-pyridinyl]phosphane is sourced from PubChem (CID 102240791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).