5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecakis(octylsulfanyl)-2,11,20,37,38,39,40-heptazanonacyclo[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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene

C161H275N7S16 — CID 135435436

IUPAC5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecakis(octylsulfanyl)-2,11,20,37,38,39,40-heptazanonacyclo[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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
SMILESCCCCCCCCSc1c(SCCCCCCCC)c(SCCCCCCCC)c2c(c1SCCCCCCCC)-c1cc3[nH]c(nc4nc(nc5[nH]c(nc-2n1)c1c(SCCCCCCCC)c(SCCCCCCCC)c(SCCCCCCCC)c(SCCCCCCCC)c51)-c1c(SCCCCCCCC)c(SCCCCCCCC)c(SCCCCCCCC)c(SCCCCCCCC)c1-4)c1c(SCCCCCCCC)c(SCCCCCCCC)c(SCCCCCCCC)c(SCCCCCCCC)c31
InChIInChI=1S/C161H275N7S16/c1-17-33-49-65-81-97-113-169-140-132-130-129-131-133-135(143(172-116-100-84-68-52-36-20-4)151(180-124-108-92-76-60-44-28-12)149(178-122-106-90-74-58-42-26-10)141(133)170-114-98-82-66-50-34-18-2)157(163-131)165-159-137-139(147(176-120-104-88-72-56-40-24-8)155(184-128-112-96-80-64-48-32-16)153(182-126-110-94-78-62-46-30-14)145(137)174-118-102-86-70-54-38-22-6)161(167-159)168-160-138-136(158(166-160)164-156(162-130)134(132)142(171-115-99-83-67-51-35-19-3)150(179-123-107-91-75-59-43-27-11)148(140)177-121-105-89-73-57-41-25-9)144(173-117-101-85-69-53-37-21-5)152(181-125-109-93-77-61-45-29-13)154(183-127-111-95-79-63-47-31-15)146(138)175-119-103-87-71-55-39-23-7/h129H,17-128H2,1-16H3,(H2,162,163,164,165,166,167,168)
InChIKeyONIWTLCVFBSBKU-UHFFFAOYSA-N
MW2822.09 g/mol
LogP62.72
Rot. Bonds128

About 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecakis(octylsulfanyl)-2,11,20,37,38,39,40-heptazanonacyclo[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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene

5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecakis(octylsulfanyl)-2,11,20,37,38,39,40-heptazanonacyclo[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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene (PubChem CID 135435436) has the molecular formula C161H275N7S16 and a molecular weight of 2822.09 g/mol. Its IUPAC name is 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecakis(octylsulfanyl)-2,11,20,37,38,39,40-heptazanonacyclo[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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene.

Molecular Properties

Compound Name5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecakis(octylsulfanyl)-2,11,20,37,38,39,40-heptazanonacyclo[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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
PubChem CID135435436
Molecular FormulaC161H275N7S16
Molecular Weight2822.09 g/mol
Exact Mass2818.73
IUPAC Name5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecakis(octylsulfanyl)-2,11,20,37,38,39,40-heptazanonacyclo[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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
SMILESCCCCCCCCSc1c(SCCCCCCCC)c(SCCCCCCCC)c2c(c1SCCCCCCCC)-c1cc3[nH]c(nc4nc(nc5[nH]c(nc-2n1)c1c(SCCCCCCCC)c(SCCCCCCCC)c(SCCCCCCCC)c(SCCCCCCCC)c51)-c1c(SCCCCCCCC)c(SCCCCCCCC)c(SCCCCCCCC)c(SCCCCCCCC)c1-4)c1c(SCCCCCCCC)c(SCCCCCCCC)c(SCCCCCCCC)c(SCCCCCCCC)c31
InChIInChI=1S/C161H275N7S16/c1-17-33-49-65-81-97-113-169-140-132-130-129-131-133-135(143(172-116-100-84-68-52-36-20-4)151(180-124-108-92-76-60-44-28-12)149(178-122-106-90-74-58-42-26-10)141(133)170-114-98-82-66-50-34-18-2)157(163-131)165-159-137-139(147(176-120-104-88-72-56-40-24-8)155(184-128-112-96-80-64-48-32-16)153(182-126-110-94-78-62-46-30-14)145(137)174-118-102-86-70-54-38-22-6)161(167-159)168-160-138-136(158(166-160)164-156(162-130)134(132)142(171-115-99-83-67-51-35-19-3)150(179-123-107-91-75-59-43-27-11)148(140)177-121-105-89-73-57-41-25-9)144(173-117-101-85-69-53-37-21-5)152(181-125-109-93-77-61-45-29-13)154(183-127-111-95-79-63-47-31-15)146(138)175-119-103-87-71-55-39-23-7/h129H,17-128H2,1-16H3,(H2,162,163,164,165,166,167,168)
InChIKeyONIWTLCVFBSBKU-UHFFFAOYSA-N
XLogP62.72
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds128
Heavy Atoms184
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002822.09
LogP ≤ 562.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecakis(octylsulfanyl)-2,11,20,37,38,39,40-heptazanonacyclo[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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene with MolForge

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Related Compounds

5,8,14,17,23,26,32,35-octakis(octylsulfanyl)-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
CID 135530806
5,8,14,17,23,26,32,35-octakis(undecylsulfanyl)-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-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene
CID 10192551
6,7,14,15,24,25,33,34-octakis(octylsulfanyl)-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(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
CID 137203320
4,5,9,10,14,15,19-heptakis(octylsulfanyl)-20-phenyl-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaene
CID 177396611
5,14,23,32-tetrakis(octylsulfanyl)-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
CID 177447085
6,7,15,16,24,25-hexakis(dodecylsulfanyl)-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.13,10.112,19.04,9.013,18.022,27]triaconta-1,3,5,7,9,11,13,15,17,19,21(28),22,24,26-tetradecaene
CID 100978391
5-octadecylsulfanyl-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
CID 135618706
5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecachloro-2,11,20,37,38,39,40-heptazanonacyclo[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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
CID 169283884
15-octylsulfanyl-10,20-diphenyl-21,22-dihydroporphyrin
CID 11433445
2-[3-[[5-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]-9,10,14,15,19,20-hexakis(octylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16(22),17,19-undecaen-4-yl]sulfanyl]propyl]isoindole-1,3-dione
CID 100969568
23,26-diheptyl-5,6,7,8,14,15,16,17,32,33,34,35-dodecakis-phenyl-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
CID 134915970
5,14,32-tris(2,4-dimethylpentan-3-yloxy)-24,25-bis(dodecylsulfanyl)-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(18),14,16,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene
CID 137303811

Frequently Asked Questions

What is the IUPAC name of 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecakis(octylsulfanyl)-2,11,20,37,38,39,40-heptazanonacyclo[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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene?
The IUPAC name of 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecakis(octylsulfanyl)-2,11,20,37,38,39,40-heptazanonacyclo[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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene (CID 135435436) is 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecakis(octylsulfanyl)-2,11,20,37,38,39,40-heptazanonacyclo[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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene.
What is the SMILES notation for 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecakis(octylsulfanyl)-2,11,20,37,38,39,40-heptazanonacyclo[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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene?
The canonical SMILES for 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecakis(octylsulfanyl)-2,11,20,37,38,39,40-heptazanonacyclo[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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene is CCCCCCCCSc1c(SCCCCCCCC)c(SCCCCCCCC)c2c(c1SCCCCCCCC)-c1cc3[nH]c(nc4nc(nc5[nH]c(nc-2n1)c1c(SCCCCCCCC)c(SCCCCCCCC)c(SCCCCCCCC)c(SCCCCCCCC)c51)-c1c(SCCCCCCCC)c(SCCCCCCCC)c(SCCCCCCCC)c(SCCCCCCCC)c1-4)c1c(SCCCCCCCC)c(SCCCCCCCC)c(SCCCCCCCC)c(SCCCCCCCC)c31.
What is the InChIKey of 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecakis(octylsulfanyl)-2,11,20,37,38,39,40-heptazanonacyclo[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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene?
The InChIKey is ONIWTLCVFBSBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C161H275N7S16/c1-17-33-49-65-81-97-113-169-140-132-130-129-131-133-135(143(172-116-100-84-68-52-36-20-4)151(180-124-108-92-76-60-44-28-12)149(178-122-106-90-74-58-42-26-10)141(133)170-114-98-82-66-50-34-18-2)157(163-131)165-159-137-139(147(176-120-104-88-72-56-40-24-8)155(184-128-112-96-80-64-48-32-16)153(182-126-110-94-78-62-46-30-14)145(137)174-118-102-86-70-54-38-22-6)161(167-159)168-160-138-136(158(166-160)164-156(162-130)134(132)142(171-115-99-83-67-51-35-19-3)150(179-123-107-91-75-59-43-27-11)148(140)177-121-105-89-73-57-41-25-9)144(173-117-101-85-69-53-37-21-5)152(181-125-109-93-77-61-45-29-13)154(183-127-111-95-79-63-47-31-15)146(138)175-119-103-87-71-55-39-23-7/h129H,17-128H2,1-16H3,(H2,162,163,164,165,166,167,168).
What are the key properties of 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecakis(octylsulfanyl)-2,11,20,37,38,39,40-heptazanonacyclo[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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene?
5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecakis(octylsulfanyl)-2,11,20,37,38,39,40-heptazanonacyclo[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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene has a molecular weight of 2822.09 g/mol, XLogP of 62.72, 128 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecakis(octylsulfanyl)-2,11,20,37,38,39,40-heptazanonacyclo[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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene is sourced from PubChem (CID 135435436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).