diphenyl-[(2,8,18,23-tetratert-butyl-13,25,26-tripropoxy-27-pentacyclo[12.8.2.14,22.16,10.116,20]heptacosa-1,3,6,8,10(27),13,16,18,20(26),22(25),23-undecaenyl)oxy]phosphane

C64H83O4P — CID 123401352

IUPACdiphenyl-[(2,8,18,23-tetratert-butyl-13,25,26-tripropoxy-27-pentacyclo[12.8.2.14,22.16,10.116,20]heptacosa-1,3,6,8,10(27),13,16,18,20(26),22(25),23-undecaenyl)oxy]phosphane
SMILESCCCOC1=C2C=C(C(C)(C)C)c3c(C(C)(C)C)cc(c(OCCC)c3Cc3cc(C(C)(C)C)cc(c3OCCC)C2)Cc2cc(C(C)(C)C)cc(c2OP(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C64H83O4P/c1-16-31-65-56-30-29-43-36-49(61(4,5)6)38-46(59(43)68-69(51-25-21-19-22-26-51)52-27-23-20-24-28-52)35-47-42-55(64(13,14)15)57-53(60(47)67-33-18-3)40-48-39-50(62(7,8)9)37-45(58(48)66-32-17-2)34-44(56)41-54(57)63(10,11)12/h19-28,36-39,41-42H,16-18,29-35,40H2,1-15H3
InChIKeyZPSWJIOGJDOLOA-UHFFFAOYSA-N
MW947.34 g/mol
LogP16.38
Rot. Bonds13

About diphenyl-[(2,8,18,23-tetratert-butyl-13,25,26-tripropoxy-27-pentacyclo[12.8.2.14,22.16,10.116,20]heptacosa-1,3,6,8,10(27),13,16,18,20(26),22(25),23-undecaenyl)oxy]phosphane

diphenyl-[(2,8,18,23-tetratert-butyl-13,25,26-tripropoxy-27-pentacyclo[12.8.2.14,22.16,10.116,20]heptacosa-1,3,6,8,10(27),13,16,18,20(26),22(25),23-undecaenyl)oxy]phosphane (PubChem CID 123401352) has the molecular formula C64H83O4P and a molecular weight of 947.34 g/mol. Its IUPAC name is diphenyl-[(2,8,18,23-tetratert-butyl-13,25,26-tripropoxy-27-pentacyclo[12.8.2.14,22.16,10.116,20]heptacosa-1,3,6,8,10(27),13,16,18,20(26),22(25),23-undecaenyl)oxy]phosphane.

Molecular Properties

Compound Namediphenyl-[(2,8,18,23-tetratert-butyl-13,25,26-tripropoxy-27-pentacyclo[12.8.2.14,22.16,10.116,20]heptacosa-1,3,6,8,10(27),13,16,18,20(26),22(25),23-undecaenyl)oxy]phosphane
PubChem CID123401352
Molecular FormulaC64H83O4P
Molecular Weight947.34 g/mol
Exact Mass946.60
IUPAC Namediphenyl-[(2,8,18,23-tetratert-butyl-13,25,26-tripropoxy-27-pentacyclo[12.8.2.14,22.16,10.116,20]heptacosa-1,3,6,8,10(27),13,16,18,20(26),22(25),23-undecaenyl)oxy]phosphane
SMILESCCCOC1=C2C=C(C(C)(C)C)c3c(C(C)(C)C)cc(c(OCCC)c3Cc3cc(C(C)(C)C)cc(c3OCCC)C2)Cc2cc(C(C)(C)C)cc(c2OP(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C64H83O4P/c1-16-31-65-56-30-29-43-36-49(61(4,5)6)38-46(59(43)68-69(51-25-21-19-22-26-51)52-27-23-20-24-28-52)35-47-42-55(64(13,14)15)57-53(60(47)67-33-18-3)40-48-39-50(62(7,8)9)37-45(58(48)66-32-17-2)34-44(56)41-54(57)63(10,11)12/h19-28,36-39,41-42H,16-18,29-35,40H2,1-15H3
InChIKeyZPSWJIOGJDOLOA-UHFFFAOYSA-N
XLogP16.38
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.34
LogP ≤ 516.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze diphenyl-[(2,8,18,23-tetratert-butyl-13,25,26-tripropoxy-27-pentacyclo[12.8.2.14,22.16,10.116,20]heptacosa-1,3,6,8,10(27),13,16,18,20(26),22(25),23-undecaenyl)oxy]phosphane with MolForge

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Frequently Asked Questions

What is the IUPAC name of diphenyl-[(2,8,18,23-tetratert-butyl-13,25,26-tripropoxy-27-pentacyclo[12.8.2.14,22.16,10.116,20]heptacosa-1,3,6,8,10(27),13,16,18,20(26),22(25),23-undecaenyl)oxy]phosphane?
The IUPAC name of diphenyl-[(2,8,18,23-tetratert-butyl-13,25,26-tripropoxy-27-pentacyclo[12.8.2.14,22.16,10.116,20]heptacosa-1,3,6,8,10(27),13,16,18,20(26),22(25),23-undecaenyl)oxy]phosphane (CID 123401352) is diphenyl-[(2,8,18,23-tetratert-butyl-13,25,26-tripropoxy-27-pentacyclo[12.8.2.14,22.16,10.116,20]heptacosa-1,3,6,8,10(27),13,16,18,20(26),22(25),23-undecaenyl)oxy]phosphane.
What is the SMILES notation for diphenyl-[(2,8,18,23-tetratert-butyl-13,25,26-tripropoxy-27-pentacyclo[12.8.2.14,22.16,10.116,20]heptacosa-1,3,6,8,10(27),13,16,18,20(26),22(25),23-undecaenyl)oxy]phosphane?
The canonical SMILES for diphenyl-[(2,8,18,23-tetratert-butyl-13,25,26-tripropoxy-27-pentacyclo[12.8.2.14,22.16,10.116,20]heptacosa-1,3,6,8,10(27),13,16,18,20(26),22(25),23-undecaenyl)oxy]phosphane is CCCOC1=C2C=C(C(C)(C)C)c3c(C(C)(C)C)cc(c(OCCC)c3Cc3cc(C(C)(C)C)cc(c3OCCC)C2)Cc2cc(C(C)(C)C)cc(c2OP(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of diphenyl-[(2,8,18,23-tetratert-butyl-13,25,26-tripropoxy-27-pentacyclo[12.8.2.14,22.16,10.116,20]heptacosa-1,3,6,8,10(27),13,16,18,20(26),22(25),23-undecaenyl)oxy]phosphane?
The InChIKey is ZPSWJIOGJDOLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H83O4P/c1-16-31-65-56-30-29-43-36-49(61(4,5)6)38-46(59(43)68-69(51-25-21-19-22-26-51)52-27-23-20-24-28-52)35-47-42-55(64(13,14)15)57-53(60(47)67-33-18-3)40-48-39-50(62(7,8)9)37-45(58(48)66-32-17-2)34-44(56)41-54(57)63(10,11)12/h19-28,36-39,41-42H,16-18,29-35,40H2,1-15H3.
What are the key properties of diphenyl-[(2,8,18,23-tetratert-butyl-13,25,26-tripropoxy-27-pentacyclo[12.8.2.14,22.16,10.116,20]heptacosa-1,3,6,8,10(27),13,16,18,20(26),22(25),23-undecaenyl)oxy]phosphane?
diphenyl-[(2,8,18,23-tetratert-butyl-13,25,26-tripropoxy-27-pentacyclo[12.8.2.14,22.16,10.116,20]heptacosa-1,3,6,8,10(27),13,16,18,20(26),22(25),23-undecaenyl)oxy]phosphane has a molecular weight of 947.34 g/mol, XLogP of 16.38, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-[(2,8,18,23-tetratert-butyl-13,25,26-tripropoxy-27-pentacyclo[12.8.2.14,22.16,10.116,20]heptacosa-1,3,6,8,10(27),13,16,18,20(26),22(25),23-undecaenyl)oxy]phosphane is sourced from PubChem (CID 123401352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).