[6,16,18-tri(but-3-ynoyloxy)-10,12,22,24-tetrakis(diphenylphosphinothioyloxy)-2,8,14,20-tetrakis(2-phenylethyl)-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] but-3-ynoate

C124H100O12P4S4 — CID 101416936

IUPAC[6,16,18-tri(but-3-ynoyloxy)-10,12,22,24-tetrakis(diphenylphosphinothioyloxy)-2,8,14,20-tetrakis(2-phenylethyl)-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] but-3-ynoate
SMILESC#CCC(=O)Oc1cc(OC(=O)CC#C)c2cc1C(CCc1ccccc1)c1cc(c(OP(=S)(c3ccccc3)c3ccccc3)cc1OP(=S)(c1ccccc1)c1ccccc1)C(CCc1ccccc1)c1cc(c(OC(=O)CC#C)cc1OC(=O)CC#C)C(CCc1ccccc1)c1cc(c(OP(=S)(c3ccccc3)c3ccccc3)cc1OP(=S)(c1ccccc1)c1ccccc1)C2CCc1ccccc1
InChIInChI=1S/C124H100O12P4S4/c1-5-45-121(125)129-113-85-114(130-122(126)46-6-2)106-81-105(113)101(77-73-89-49-21-9-22-50-89)109-83-110(118(134-138(142,95-61-33-15-34-62-95)96-63-35-16-36-64-96)87-117(109)133-137(141,93-57-29-13-30-58-93)94-59-31-14-32-60-94)103(79-75-91-53-25-11-26-54-91)107-82-108(116(132-124(128)48-8-4)86-115(107)131-123(127)47-7-3)104(80-76-92-55-27-12-28-56-92)112-84-111(102(106)78-74-90-51-23-10-24-52-90)119(135-139(143,97-65-37-17-38-66-97)98-67-39-18-40-68-98)88-120(112)136-140(144,99-69-41-19-42-70-99)100-71-43-20-44-72-100/h1-4,9-44,49-72,81-88,101-104H,45-48,73-80H2
InChIKeyRZAAPEFKYRRMIA-UHFFFAOYSA-N
MW2034.32 g/mol
LogP24.47
Rot. Bonds36

About [6,16,18-tri(but-3-ynoyloxy)-10,12,22,24-tetrakis(diphenylphosphinothioyloxy)-2,8,14,20-tetrakis(2-phenylethyl)-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] but-3-ynoate

[6,16,18-tri(but-3-ynoyloxy)-10,12,22,24-tetrakis(diphenylphosphinothioyloxy)-2,8,14,20-tetrakis(2-phenylethyl)-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] but-3-ynoate (PubChem CID 101416936) has the molecular formula C124H100O12P4S4 and a molecular weight of 2034.32 g/mol. Its IUPAC name is [6,16,18-tri(but-3-ynoyloxy)-10,12,22,24-tetrakis(diphenylphosphinothioyloxy)-2,8,14,20-tetrakis(2-phenylethyl)-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] but-3-ynoate.

Molecular Properties

Compound Name[6,16,18-tri(but-3-ynoyloxy)-10,12,22,24-tetrakis(diphenylphosphinothioyloxy)-2,8,14,20-tetrakis(2-phenylethyl)-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] but-3-ynoate
PubChem CID101416936
Molecular FormulaC124H100O12P4S4
Molecular Weight2034.32 g/mol
Exact Mass2032.50
IUPAC Name[6,16,18-tri(but-3-ynoyloxy)-10,12,22,24-tetrakis(diphenylphosphinothioyloxy)-2,8,14,20-tetrakis(2-phenylethyl)-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] but-3-ynoate
SMILESC#CCC(=O)Oc1cc(OC(=O)CC#C)c2cc1C(CCc1ccccc1)c1cc(c(OP(=S)(c3ccccc3)c3ccccc3)cc1OP(=S)(c1ccccc1)c1ccccc1)C(CCc1ccccc1)c1cc(c(OC(=O)CC#C)cc1OC(=O)CC#C)C(CCc1ccccc1)c1cc(c(OP(=S)(c3ccccc3)c3ccccc3)cc1OP(=S)(c1ccccc1)c1ccccc1)C2CCc1ccccc1
InChIInChI=1S/C124H100O12P4S4/c1-5-45-121(125)129-113-85-114(130-122(126)46-6-2)106-81-105(113)101(77-73-89-49-21-9-22-50-89)109-83-110(118(134-138(142,95-61-33-15-34-62-95)96-63-35-16-36-64-96)87-117(109)133-137(141,93-57-29-13-30-58-93)94-59-31-14-32-60-94)103(79-75-91-53-25-11-26-54-91)107-82-108(116(132-124(128)48-8-4)86-115(107)131-123(127)47-7-3)104(80-76-92-55-27-12-28-56-92)112-84-111(102(106)78-74-90-51-23-10-24-52-90)119(135-139(143,97-65-37-17-38-66-97)98-67-39-18-40-68-98)88-120(112)136-140(144,99-69-41-19-42-70-99)100-71-43-20-44-72-100/h1-4,9-44,49-72,81-88,101-104H,45-48,73-80H2
InChIKeyRZAAPEFKYRRMIA-UHFFFAOYSA-N
XLogP24.47
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds36
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002034.32
LogP ≤ 524.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [6,16,18-tri(but-3-ynoyloxy)-10,12,22,24-tetrakis(diphenylphosphinothioyloxy)-2,8,14,20-tetrakis(2-phenylethyl)-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] but-3-ynoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6,16,18-tri(but-3-ynoyloxy)-10,12,22,24-tetrakis(diphenylphosphinothioyloxy)-2,8,14,20-tetrakis(2-phenylethyl)-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] but-3-ynoate?
The IUPAC name of [6,16,18-tri(but-3-ynoyloxy)-10,12,22,24-tetrakis(diphenylphosphinothioyloxy)-2,8,14,20-tetrakis(2-phenylethyl)-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] but-3-ynoate (CID 101416936) is [6,16,18-tri(but-3-ynoyloxy)-10,12,22,24-tetrakis(diphenylphosphinothioyloxy)-2,8,14,20-tetrakis(2-phenylethyl)-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] but-3-ynoate.
What is the SMILES notation for [6,16,18-tri(but-3-ynoyloxy)-10,12,22,24-tetrakis(diphenylphosphinothioyloxy)-2,8,14,20-tetrakis(2-phenylethyl)-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] but-3-ynoate?
The canonical SMILES for [6,16,18-tri(but-3-ynoyloxy)-10,12,22,24-tetrakis(diphenylphosphinothioyloxy)-2,8,14,20-tetrakis(2-phenylethyl)-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] but-3-ynoate is C#CCC(=O)Oc1cc(OC(=O)CC#C)c2cc1C(CCc1ccccc1)c1cc(c(OP(=S)(c3ccccc3)c3ccccc3)cc1OP(=S)(c1ccccc1)c1ccccc1)C(CCc1ccccc1)c1cc(c(OC(=O)CC#C)cc1OC(=O)CC#C)C(CCc1ccccc1)c1cc(c(OP(=S)(c3ccccc3)c3ccccc3)cc1OP(=S)(c1ccccc1)c1ccccc1)C2CCc1ccccc1.
What is the InChIKey of [6,16,18-tri(but-3-ynoyloxy)-10,12,22,24-tetrakis(diphenylphosphinothioyloxy)-2,8,14,20-tetrakis(2-phenylethyl)-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] but-3-ynoate?
The InChIKey is RZAAPEFKYRRMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C124H100O12P4S4/c1-5-45-121(125)129-113-85-114(130-122(126)46-6-2)106-81-105(113)101(77-73-89-49-21-9-22-50-89)109-83-110(118(134-138(142,95-61-33-15-34-62-95)96-63-35-16-36-64-96)87-117(109)133-137(141,93-57-29-13-30-58-93)94-59-31-14-32-60-94)103(79-75-91-53-25-11-26-54-91)107-82-108(116(132-124(128)48-8-4)86-115(107)131-123(127)47-7-3)104(80-76-92-55-27-12-28-56-92)112-84-111(102(106)78-74-90-51-23-10-24-52-90)119(135-139(143,97-65-37-17-38-66-97)98-67-39-18-40-68-98)88-120(112)136-140(144,99-69-41-19-42-70-99)100-71-43-20-44-72-100/h1-4,9-44,49-72,81-88,101-104H,45-48,73-80H2.
What are the key properties of [6,16,18-tri(but-3-ynoyloxy)-10,12,22,24-tetrakis(diphenylphosphinothioyloxy)-2,8,14,20-tetrakis(2-phenylethyl)-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] but-3-ynoate?
[6,16,18-tri(but-3-ynoyloxy)-10,12,22,24-tetrakis(diphenylphosphinothioyloxy)-2,8,14,20-tetrakis(2-phenylethyl)-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] but-3-ynoate has a molecular weight of 2034.32 g/mol, XLogP of 24.47, 36 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [6,16,18-tri(but-3-ynoyloxy)-10,12,22,24-tetrakis(diphenylphosphinothioyloxy)-2,8,14,20-tetrakis(2-phenylethyl)-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] but-3-ynoate is sourced from PubChem (CID 101416936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).