15,16,24,25,33,34-hexakis(hexylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carboxylic acid

C69H90N8O2S6 — CID 177479670

IUPAC15,16,24,25,33,34-hexakis(hexylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carboxylic acid
SMILESCCCCCCSc1cc2c(cc1SCCCCCC)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(SCCCCCC)c(SCCCCCC)cc41)-c1cc(SCCCCCC)c(SCCCCCC)cc1-3)c1cc(C(=O)O)ccc21
InChIInChI=1S/C69H90N8O2S6/c1-7-13-19-25-33-80-55-40-49-50(41-56(55)81-34-26-20-14-8-2)65-73-63(49)71-61-47-32-31-46(69(78)79)39-48(47)62(70-61)72-64-51-42-57(82-35-27-21-15-9-3)58(83-36-28-22-16-10-4)43-52(51)66(74-64)76-68-54-45-60(85-38-30-24-18-12-6)59(84-37-29-23-17-11-5)44-53(54)67(75-65)77-68/h31-32,39-45H,7-30,33-38H2,1-6H3,(H,78,79)(H2,70,71,72,73,74,75,76,77)
InChIKeyBCBMMSQUGXTFMF-UHFFFAOYSA-N
MW1255.93 g/mol
LogP22.60
Rot. Bonds37

About 15,16,24,25,33,34-hexakis(hexylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carboxylic acid

15,16,24,25,33,34-hexakis(hexylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carboxylic acid (PubChem CID 177479670) has the molecular formula C69H90N8O2S6 and a molecular weight of 1255.93 g/mol. Its IUPAC name is 15,16,24,25,33,34-hexakis(hexylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carboxylic acid.

Molecular Properties

Compound Name15,16,24,25,33,34-hexakis(hexylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carboxylic acid
PubChem CID177479670
Molecular FormulaC69H90N8O2S6
Molecular Weight1255.93 g/mol
Exact Mass1254.55
IUPAC Name15,16,24,25,33,34-hexakis(hexylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carboxylic acid
SMILESCCCCCCSc1cc2c(cc1SCCCCCC)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(SCCCCCC)c(SCCCCCC)cc41)-c1cc(SCCCCCC)c(SCCCCCC)cc1-3)c1cc(C(=O)O)ccc21
InChIInChI=1S/C69H90N8O2S6/c1-7-13-19-25-33-80-55-40-49-50(41-56(55)81-34-26-20-14-8-2)65-73-63(49)71-61-47-32-31-46(69(78)79)39-48(47)62(70-61)72-64-51-42-57(82-35-27-21-15-9-3)58(83-36-28-22-16-10-4)43-52(51)66(74-64)76-68-54-45-60(85-38-30-24-18-12-6)59(84-37-29-23-17-11-5)44-53(54)67(75-65)77-68/h31-32,39-45H,7-30,33-38H2,1-6H3,(H,78,79)(H2,70,71,72,73,74,75,76,77)
InChIKeyBCBMMSQUGXTFMF-UHFFFAOYSA-N
XLogP22.60
TPSA146.22 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds37
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001255.93
LogP ≤ 522.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 15,16,24,25,33,34-hexakis(hexylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15,16,24,25,33,34-hexakis(hexylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carboxylic acid?
The IUPAC name of 15,16,24,25,33,34-hexakis(hexylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carboxylic acid (CID 177479670) is 15,16,24,25,33,34-hexakis(hexylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carboxylic acid.
What is the SMILES notation for 15,16,24,25,33,34-hexakis(hexylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carboxylic acid?
The canonical SMILES for 15,16,24,25,33,34-hexakis(hexylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carboxylic acid is CCCCCCSc1cc2c(cc1SCCCCCC)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(SCCCCCC)c(SCCCCCC)cc41)-c1cc(SCCCCCC)c(SCCCCCC)cc1-3)c1cc(C(=O)O)ccc21.
What is the InChIKey of 15,16,24,25,33,34-hexakis(hexylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carboxylic acid?
The InChIKey is BCBMMSQUGXTFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H90N8O2S6/c1-7-13-19-25-33-80-55-40-49-50(41-56(55)81-34-26-20-14-8-2)65-73-63(49)71-61-47-32-31-46(69(78)79)39-48(47)62(70-61)72-64-51-42-57(82-35-27-21-15-9-3)58(83-36-28-22-16-10-4)43-52(51)66(74-64)76-68-54-45-60(85-38-30-24-18-12-6)59(84-37-29-23-17-11-5)44-53(54)67(75-65)77-68/h31-32,39-45H,7-30,33-38H2,1-6H3,(H,78,79)(H2,70,71,72,73,74,75,76,77).
What are the key properties of 15,16,24,25,33,34-hexakis(hexylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carboxylic acid?
15,16,24,25,33,34-hexakis(hexylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carboxylic acid has a molecular weight of 1255.93 g/mol, XLogP of 22.60, 37 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 15,16,24,25,33,34-hexakis(hexylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carboxylic acid is sourced from PubChem (CID 177479670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).