diethoxy-[[6,10,12,16,18,22,24-heptakis(diethoxyphosphinothioyloxy)-2,8,14,20-tetramethyl-4-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-dodecaenyl]oxy]-sulfanylidene-λ5-phosphane

C64H104O24P8S8 — CID 139037013

IUPACdiethoxy-[[6,10,12,16,18,22,24-heptakis(diethoxyphosphinothioyloxy)-2,8,14,20-tetramethyl-4-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-dodecaenyl]oxy]-sulfanylidene-λ5-phosphane
SMILESCCOP(=S)(OCC)Oc1cc(OP(=S)(OCC)OCC)c2cc1C(C)c1cc(c(OP(=S)(OCC)OCC)cc1OP(=S)(OCC)OCC)[C@H](C)c1cc(c(OP(=S)(OCC)OCC)cc1OP(=S)(OCC)OCC)C(C)c1cc(c(OP(=S)(OCC)OCC)cc1OP(=S)(OCC)OCC)[C@@H]2C
InChIInChI=1S/C64H104O24P8S8/c1-21-65-89(97,66-22-2)81-57-41-58(82-90(98,67-23-3)68-24-4)50-37-49(57)45(17)51-38-52(60(84-92(100,71-27-7)72-28-8)42-59(51)83-91(99,69-25-5)70-26-6)47(19)55-40-56(64(88-96(104,79-35-15)80-36-16)44-63(55)87-95(103,77-33-13)78-34-14)48(20)54-39-53(46(50)18)61(85-93(101,73-29-9)74-30-10)43-62(54)86-94(102,75-31-11)76-32-12/h37-48H,21-36H2,1-20H3/t45-,46?,47?,48+
InChIKeyCLQNKIQKQVBUAD-KUYIYKTCSA-N
MW1761.84 g/mol
LogP22.02
Rot. Bonds48

About diethoxy-[[6,10,12,16,18,22,24-heptakis(diethoxyphosphinothioyloxy)-2,8,14,20-tetramethyl-4-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-dodecaenyl]oxy]-sulfanylidene-λ5-phosphane

diethoxy-[[6,10,12,16,18,22,24-heptakis(diethoxyphosphinothioyloxy)-2,8,14,20-tetramethyl-4-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-dodecaenyl]oxy]-sulfanylidene-λ5-phosphane (PubChem CID 139037013) has the molecular formula C64H104O24P8S8 and a molecular weight of 1761.84 g/mol. Its IUPAC name is diethoxy-[[6,10,12,16,18,22,24-heptakis(diethoxyphosphinothioyloxy)-2,8,14,20-tetramethyl-4-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-dodecaenyl]oxy]-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Namediethoxy-[[6,10,12,16,18,22,24-heptakis(diethoxyphosphinothioyloxy)-2,8,14,20-tetramethyl-4-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-dodecaenyl]oxy]-sulfanylidene-λ5-phosphane
PubChem CID139037013
Molecular FormulaC64H104O24P8S8
Molecular Weight1761.84 g/mol
Exact Mass1760.26
IUPAC Namediethoxy-[[6,10,12,16,18,22,24-heptakis(diethoxyphosphinothioyloxy)-2,8,14,20-tetramethyl-4-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-dodecaenyl]oxy]-sulfanylidene-λ5-phosphane
SMILESCCOP(=S)(OCC)Oc1cc(OP(=S)(OCC)OCC)c2cc1C(C)c1cc(c(OP(=S)(OCC)OCC)cc1OP(=S)(OCC)OCC)[C@H](C)c1cc(c(OP(=S)(OCC)OCC)cc1OP(=S)(OCC)OCC)C(C)c1cc(c(OP(=S)(OCC)OCC)cc1OP(=S)(OCC)OCC)[C@@H]2C
InChIInChI=1S/C64H104O24P8S8/c1-21-65-89(97,66-22-2)81-57-41-58(82-90(98,67-23-3)68-24-4)50-37-49(57)45(17)51-38-52(60(84-92(100,71-27-7)72-28-8)42-59(51)83-91(99,69-25-5)70-26-6)47(19)55-40-56(64(88-96(104,79-35-15)80-36-16)44-63(55)87-95(103,77-33-13)78-34-14)48(20)54-39-53(46(50)18)61(85-93(101,73-29-9)74-30-10)43-62(54)86-94(102,75-31-11)76-32-12/h37-48H,21-36H2,1-20H3/t45-,46?,47?,48+
InChIKeyCLQNKIQKQVBUAD-KUYIYKTCSA-N
XLogP22.02
TPSA221.52 Ų
H-Bond Donors
H-Bond Acceptors32
Rotatable Bonds48
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001761.84
LogP ≤ 522.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze diethoxy-[[6,10,12,16,18,22,24-heptakis(diethoxyphosphinothioyloxy)-2,8,14,20-tetramethyl-4-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-dodecaenyl]oxy]-sulfanylidene-λ5-phosphane with MolForge

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Frequently Asked Questions

What is the IUPAC name of diethoxy-[[6,10,12,16,18,22,24-heptakis(diethoxyphosphinothioyloxy)-2,8,14,20-tetramethyl-4-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-dodecaenyl]oxy]-sulfanylidene-λ5-phosphane?
The IUPAC name of diethoxy-[[6,10,12,16,18,22,24-heptakis(diethoxyphosphinothioyloxy)-2,8,14,20-tetramethyl-4-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-dodecaenyl]oxy]-sulfanylidene-λ5-phosphane (CID 139037013) is diethoxy-[[6,10,12,16,18,22,24-heptakis(diethoxyphosphinothioyloxy)-2,8,14,20-tetramethyl-4-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-dodecaenyl]oxy]-sulfanylidene-λ5-phosphane.
What is the SMILES notation for diethoxy-[[6,10,12,16,18,22,24-heptakis(diethoxyphosphinothioyloxy)-2,8,14,20-tetramethyl-4-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-dodecaenyl]oxy]-sulfanylidene-λ5-phosphane?
The canonical SMILES for diethoxy-[[6,10,12,16,18,22,24-heptakis(diethoxyphosphinothioyloxy)-2,8,14,20-tetramethyl-4-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-dodecaenyl]oxy]-sulfanylidene-λ5-phosphane is CCOP(=S)(OCC)Oc1cc(OP(=S)(OCC)OCC)c2cc1C(C)c1cc(c(OP(=S)(OCC)OCC)cc1OP(=S)(OCC)OCC)[C@H](C)c1cc(c(OP(=S)(OCC)OCC)cc1OP(=S)(OCC)OCC)C(C)c1cc(c(OP(=S)(OCC)OCC)cc1OP(=S)(OCC)OCC)[C@@H]2C.
What is the InChIKey of diethoxy-[[6,10,12,16,18,22,24-heptakis(diethoxyphosphinothioyloxy)-2,8,14,20-tetramethyl-4-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-dodecaenyl]oxy]-sulfanylidene-λ5-phosphane?
The InChIKey is CLQNKIQKQVBUAD-KUYIYKTCSA-N. The full InChI is InChI=1S/C64H104O24P8S8/c1-21-65-89(97,66-22-2)81-57-41-58(82-90(98,67-23-3)68-24-4)50-37-49(57)45(17)51-38-52(60(84-92(100,71-27-7)72-28-8)42-59(51)83-91(99,69-25-5)70-26-6)47(19)55-40-56(64(88-96(104,79-35-15)80-36-16)44-63(55)87-95(103,77-33-13)78-34-14)48(20)54-39-53(46(50)18)61(85-93(101,73-29-9)74-30-10)43-62(54)86-94(102,75-31-11)76-32-12/h37-48H,21-36H2,1-20H3/t45-,46?,47?,48+.
What are the key properties of diethoxy-[[6,10,12,16,18,22,24-heptakis(diethoxyphosphinothioyloxy)-2,8,14,20-tetramethyl-4-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-dodecaenyl]oxy]-sulfanylidene-λ5-phosphane?
diethoxy-[[6,10,12,16,18,22,24-heptakis(diethoxyphosphinothioyloxy)-2,8,14,20-tetramethyl-4-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-dodecaenyl]oxy]-sulfanylidene-λ5-phosphane has a molecular weight of 1761.84 g/mol, XLogP of 22.02, 48 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for diethoxy-[[6,10,12,16,18,22,24-heptakis(diethoxyphosphinothioyloxy)-2,8,14,20-tetramethyl-4-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-dodecaenyl]oxy]-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 139037013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).