5,11,17,23-tetratert-butyl-25,26,27,28-tetrakis[3-[ethoxy(methoxy)phosphoryl]propoxy]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-dodecaene

C68H108O16P4 — CID 101381643

IUPAC5,11,17,23-tetratert-butyl-25,26,27,28-tetrakis[3-[ethoxy(methoxy)phosphoryl]propoxy]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-dodecaene
SMILESCCOP(=O)(CCCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCCCP(=O)(OC)OCC)Cc1cc(C(C)(C)C)cc(c1OCCCP(=O)(OC)OCC)Cc1cc(C(C)(C)C)cc(c1OCCCP(=O)(OC)OCC)C2)OC
InChIInChI=1S/C68H108O16P4/c1-21-81-85(69,73-17)33-25-29-77-61-49-37-51-43-58(66(8,9)10)45-53(62(51)78-30-26-34-86(70,74-18)82-22-2)39-55-47-60(68(14,15)16)48-56(64(55)80-32-28-36-88(72,76-20)84-24-4)40-54-46-59(67(11,12)13)44-52(38-50(61)42-57(41-49)65(5,6)7)63(54)79-31-27-35-87(71,75-19)83-23-3/h41-48H,21-40H2,1-20H3
InChIKeyQYHALRUMZTVIFP-UHFFFAOYSA-N
MW1305.49 g/mol
LogP18.13
Rot. Bonds32

About 5,11,17,23-tetratert-butyl-25,26,27,28-tetrakis[3-[ethoxy(methoxy)phosphoryl]propoxy]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-dodecaene

5,11,17,23-tetratert-butyl-25,26,27,28-tetrakis[3-[ethoxy(methoxy)phosphoryl]propoxy]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-dodecaene (PubChem CID 101381643) has the molecular formula C68H108O16P4 and a molecular weight of 1305.49 g/mol. Its IUPAC name is 5,11,17,23-tetratert-butyl-25,26,27,28-tetrakis[3-[ethoxy(methoxy)phosphoryl]propoxy]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-dodecaene.

Molecular Properties

Compound Name5,11,17,23-tetratert-butyl-25,26,27,28-tetrakis[3-[ethoxy(methoxy)phosphoryl]propoxy]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-dodecaene
PubChem CID101381643
Molecular FormulaC68H108O16P4
Molecular Weight1305.49 g/mol
Exact Mass1304.66
IUPAC Name5,11,17,23-tetratert-butyl-25,26,27,28-tetrakis[3-[ethoxy(methoxy)phosphoryl]propoxy]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-dodecaene
SMILESCCOP(=O)(CCCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCCCP(=O)(OC)OCC)Cc1cc(C(C)(C)C)cc(c1OCCCP(=O)(OC)OCC)Cc1cc(C(C)(C)C)cc(c1OCCCP(=O)(OC)OCC)C2)OC
InChIInChI=1S/C68H108O16P4/c1-21-81-85(69,73-17)33-25-29-77-61-49-37-51-43-58(66(8,9)10)45-53(62(51)78-30-26-34-86(70,74-18)82-22-2)39-55-47-60(68(14,15)16)48-56(64(55)80-32-28-36-88(72,76-20)84-24-4)40-54-46-59(67(11,12)13)44-52(38-50(61)42-57(41-49)65(5,6)7)63(54)79-31-27-35-87(71,75-19)83-23-3/h41-48H,21-40H2,1-20H3
InChIKeyQYHALRUMZTVIFP-UHFFFAOYSA-N
XLogP18.13
TPSA179.04 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds32
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001305.49
LogP ≤ 518.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 5,11,17,23-tetratert-butyl-25,26,27,28-tetrakis[3-[ethoxy(methoxy)phosphoryl]propoxy]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-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,11,17,23-tetratert-butyl-25,26,27,28-tetrakis[3-[ethoxy(methoxy)phosphoryl]propoxy]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-dodecaene?
The IUPAC name of 5,11,17,23-tetratert-butyl-25,26,27,28-tetrakis[3-[ethoxy(methoxy)phosphoryl]propoxy]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-dodecaene (CID 101381643) is 5,11,17,23-tetratert-butyl-25,26,27,28-tetrakis[3-[ethoxy(methoxy)phosphoryl]propoxy]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-dodecaene.
What is the SMILES notation for 5,11,17,23-tetratert-butyl-25,26,27,28-tetrakis[3-[ethoxy(methoxy)phosphoryl]propoxy]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-dodecaene?
The canonical SMILES for 5,11,17,23-tetratert-butyl-25,26,27,28-tetrakis[3-[ethoxy(methoxy)phosphoryl]propoxy]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-dodecaene is CCOP(=O)(CCCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCCCP(=O)(OC)OCC)Cc1cc(C(C)(C)C)cc(c1OCCCP(=O)(OC)OCC)Cc1cc(C(C)(C)C)cc(c1OCCCP(=O)(OC)OCC)C2)OC.
What is the InChIKey of 5,11,17,23-tetratert-butyl-25,26,27,28-tetrakis[3-[ethoxy(methoxy)phosphoryl]propoxy]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-dodecaene?
The InChIKey is QYHALRUMZTVIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H108O16P4/c1-21-81-85(69,73-17)33-25-29-77-61-49-37-51-43-58(66(8,9)10)45-53(62(51)78-30-26-34-86(70,74-18)82-22-2)39-55-47-60(68(14,15)16)48-56(64(55)80-32-28-36-88(72,76-20)84-24-4)40-54-46-59(67(11,12)13)44-52(38-50(61)42-57(41-49)65(5,6)7)63(54)79-31-27-35-87(71,75-19)83-23-3/h41-48H,21-40H2,1-20H3.
What are the key properties of 5,11,17,23-tetratert-butyl-25,26,27,28-tetrakis[3-[ethoxy(methoxy)phosphoryl]propoxy]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-dodecaene?
5,11,17,23-tetratert-butyl-25,26,27,28-tetrakis[3-[ethoxy(methoxy)phosphoryl]propoxy]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-dodecaene has a molecular weight of 1305.49 g/mol, XLogP of 18.13, 32 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11,17,23-tetratert-butyl-25,26,27,28-tetrakis[3-[ethoxy(methoxy)phosphoryl]propoxy]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-dodecaene is sourced from PubChem (CID 101381643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).