25,26,27,28-tetrakis(2-diphenylphosphorylethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene

C84H76O8P4 — CID 100934557

IUPAC25,26,27,28-tetrakis(2-diphenylphosphorylethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene
SMILESO=P(CCOc1c2cccc1Cc1cccc(c1OCCP(=O)(c1ccccc1)c1ccccc1)Cc1cccc(c1OCCP(=O)(c1ccccc1)c1ccccc1)Cc1cccc(c1OCCP(=O)(c1ccccc1)c1ccccc1)C2)(c1ccccc1)c1ccccc1
InChIInChI=1S/C84H76O8P4/c85-93(73-37-9-1-10-38-73,74-39-11-2-12-40-74)57-53-89-81-65-29-25-30-66(81)62-68-32-27-34-70(83(68)91-55-59-95(87,77-45-17-5-18-46-77)78-47-19-6-20-48-78)64-72-36-28-35-71(84(72)92-56-60-96(88,79-49-21-7-22-50-79)80-51-23-8-24-52-80)63-69-33-26-31-67(61-65)82(69)90-54-58-94(86,75-41-13-3-14-42-75)76-43-15-4-16-44-76/h1-52H,53-64H2
InChIKeyMSMKEWOHWOLMSL-UHFFFAOYSA-N
MW1337.42 g/mol
LogP15.93
Rot. Bonds24

About 25,26,27,28-tetrakis(2-diphenylphosphorylethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene

25,26,27,28-tetrakis(2-diphenylphosphorylethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene (PubChem CID 100934557) has the molecular formula C84H76O8P4 and a molecular weight of 1337.42 g/mol. Its IUPAC name is 25,26,27,28-tetrakis(2-diphenylphosphorylethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene.

Molecular Properties

Compound Name25,26,27,28-tetrakis(2-diphenylphosphorylethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene
PubChem CID100934557
Molecular FormulaC84H76O8P4
Molecular Weight1337.42 g/mol
Exact Mass1336.45
IUPAC Name25,26,27,28-tetrakis(2-diphenylphosphorylethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene
SMILESO=P(CCOc1c2cccc1Cc1cccc(c1OCCP(=O)(c1ccccc1)c1ccccc1)Cc1cccc(c1OCCP(=O)(c1ccccc1)c1ccccc1)Cc1cccc(c1OCCP(=O)(c1ccccc1)c1ccccc1)C2)(c1ccccc1)c1ccccc1
InChIInChI=1S/C84H76O8P4/c85-93(73-37-9-1-10-38-73,74-39-11-2-12-40-74)57-53-89-81-65-29-25-30-66(81)62-68-32-27-34-70(83(68)91-55-59-95(87,77-45-17-5-18-46-77)78-47-19-6-20-48-78)64-72-36-28-35-71(84(72)92-56-60-96(88,79-49-21-7-22-50-79)80-51-23-8-24-52-80)63-69-33-26-31-67(61-65)82(69)90-54-58-94(86,75-41-13-3-14-42-75)76-43-15-4-16-44-76/h1-52H,53-64H2
InChIKeyMSMKEWOHWOLMSL-UHFFFAOYSA-N
XLogP15.93
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001337.42
LogP ≤ 515.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 25,26,27,28-tetrakis(2-diphenylphosphorylethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 25,26,27,28-tetrakis(2-diphenylphosphorylethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene?
The IUPAC name of 25,26,27,28-tetrakis(2-diphenylphosphorylethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene (CID 100934557) is 25,26,27,28-tetrakis(2-diphenylphosphorylethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene.
What is the SMILES notation for 25,26,27,28-tetrakis(2-diphenylphosphorylethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene?
The canonical SMILES for 25,26,27,28-tetrakis(2-diphenylphosphorylethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene is O=P(CCOc1c2cccc1Cc1cccc(c1OCCP(=O)(c1ccccc1)c1ccccc1)Cc1cccc(c1OCCP(=O)(c1ccccc1)c1ccccc1)Cc1cccc(c1OCCP(=O)(c1ccccc1)c1ccccc1)C2)(c1ccccc1)c1ccccc1.
What is the InChIKey of 25,26,27,28-tetrakis(2-diphenylphosphorylethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene?
The InChIKey is MSMKEWOHWOLMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H76O8P4/c85-93(73-37-9-1-10-38-73,74-39-11-2-12-40-74)57-53-89-81-65-29-25-30-66(81)62-68-32-27-34-70(83(68)91-55-59-95(87,77-45-17-5-18-46-77)78-47-19-6-20-48-78)64-72-36-28-35-71(84(72)92-56-60-96(88,79-49-21-7-22-50-79)80-51-23-8-24-52-80)63-69-33-26-31-67(61-65)82(69)90-54-58-94(86,75-41-13-3-14-42-75)76-43-15-4-16-44-76/h1-52H,53-64H2.
What are the key properties of 25,26,27,28-tetrakis(2-diphenylphosphorylethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene?
25,26,27,28-tetrakis(2-diphenylphosphorylethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene has a molecular weight of 1337.42 g/mol, XLogP of 15.93, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 25,26,27,28-tetrakis(2-diphenylphosphorylethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene is sourced from PubChem (CID 100934557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).