33-[4-[2-[4-[[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(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-6-yl]oxy]phenyl]propan-2-yl]phenoxy]-6,7,15,16,24,25-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31(36),32,34-nonadecaene

C151H192N16O2S12 — CID 177461136

About 33-[4-[2-[4-[[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(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-6-yl]oxy]phenyl]propan-2-yl]phenoxy]-6,7,15,16,24,25-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31(36),32,34-nonadecaene

33-[4-[2-[4-[[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(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-6-yl]oxy]phenyl]propan-2-yl]phenoxy]-6,7,15,16,24,25-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31(36),32,34-nonadecaene (PubChem CID 177461136) has the molecular formula C151H192N16O2S12 and a molecular weight of 2648.11 g/mol. Its IUPAC name is 33-[4-[2-[4-[[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(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-6-yl]oxy]phenyl]propan-2-yl]phenoxy]-6,7,15,16,24,25-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31(36),32,34-nonadecaene.

Molecular Properties

• Compound Name: 33-[4-[2-[4-[[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(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-6-yl]oxy]phenyl]propan-2-yl]phenoxy]-6,7,15,16,24,25-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31(36),32,34-nonadecaene
• PubChem CID: 177461136
• Molecular Formula: C151H192N16O2S12
• Molecular Weight: 2648.11 g/mol
• Exact Mass: 2645.21
• IUPAC Name: 33-[4-[2-[4-[[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(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-6-yl]oxy]phenyl]propan-2-yl]phenoxy]-6,7,15,16,24,25-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31(36),32,34-nonadecaene
• SMILES: CCCCCCSc1cc2c(cc1SCCCCCC)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(SCCCCCC)c(SCCCCCC)cc41)-c1cc(Oc4ccc(C(C)(C)c5ccc(Oc6ccc7c(c6)-c6nc-7nc7[nH]c(nc8nc(nc9[nH]c(n6)c6cc(SCCCCCC)c(SCCCCCC)cc96)-c6cc(SCCCCCC)c(SCCCCCC)cc6-8)c6cc(SCCCCCC)c(SCCCCCC)cc76)cc5)cc4)ccc1-3)c1cc(SCCCCCC)c(SCCCCCC)cc21
• InChI: InChI=1S/C151H192N16O2S12/c1-15-27-39-51-75-170-123-89-111-113(91-125(123)172-77-53-41-29-17-3)143-158-139(111)154-135-107-73-71-105(87-109(107)137(152-135)156-141-115-93-127(174-79-55-43-31-19-5)129(176-81-57-45-33-21-7)95-117(115)145(160-141)164-149-121-99-133(180-85-61-49-37-25-11)131(178-83-59-47-35-23-9)97-119(121)147(162-143)166-149)168-103-67-63-101(64-68-103)151(13,14)102-65-69-104(70-66-102)169-106-72-74-108-110(88-106)138-153-136(108)155-140-112-90-124(171-76-52-40-28-16-2)126(173-78-54-42-30-18-4)92-114(112)144(159-140)163-148-120-98-132(179-84-60-48-36-24-10)134(181-86-62-50-38-26-12)100-122(120)150(167-148)165-146-118-96-130(177-82-58-46-34-22-8)128(175-80-56-44-32-20-6)94-116(118)142(157-138)161-146/h63-74,87-100H,15-62,75-86H2,1-14H3,(H2,152,154,156,158,160,162,164,166)(H2,153,155,157,159,161,163,165,167)
• InChIKey: NXGNWSSEZCFARZ-UHFFFAOYSA-N
• XLogP: 50.03
• TPSA: 236.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 78
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2648.11
LogP ≤ 5	50.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 33-[4-[2-[4-[[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(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-6-yl]oxy]phenyl]propan-2-yl]phenoxy]-6,7,15,16,24,25-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31(36),32,34-nonadecaene?

The IUPAC name of 33-[4-[2-[4-[[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(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-6-yl]oxy]phenyl]propan-2-yl]phenoxy]-6,7,15,16,24,25-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31(36),32,34-nonadecaene (CID 177461136) is 33-[4-[2-[4-[[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(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-6-yl]oxy]phenyl]propan-2-yl]phenoxy]-6,7,15,16,24,25-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31(36),32,34-nonadecaene.

What is the SMILES notation for 33-[4-[2-[4-[[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(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-6-yl]oxy]phenyl]propan-2-yl]phenoxy]-6,7,15,16,24,25-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31(36),32,34-nonadecaene?

The canonical SMILES for 33-[4-[2-[4-[[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(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-6-yl]oxy]phenyl]propan-2-yl]phenoxy]-6,7,15,16,24,25-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31(36),32,34-nonadecaene is CCCCCCSc1cc2c(cc1SCCCCCC)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(SCCCCCC)c(SCCCCCC)cc41)-c1cc(Oc4ccc(C(C)(C)c5ccc(Oc6ccc7c(c6)-c6nc-7nc7[nH]c(nc8nc(nc9[nH]c(n6)c6cc(SCCCCCC)c(SCCCCCC)cc96)-c6cc(SCCCCCC)c(SCCCCCC)cc6-8)c6cc(SCCCCCC)c(SCCCCCC)cc76)cc5)cc4)ccc1-3)c1cc(SCCCCCC)c(SCCCCCC)cc21.

What is the InChIKey of 33-[4-[2-[4-[[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(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-6-yl]oxy]phenyl]propan-2-yl]phenoxy]-6,7,15,16,24,25-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31(36),32,34-nonadecaene?

The InChIKey is NXGNWSSEZCFARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C151H192N16O2S12/c1-15-27-39-51-75-170-123-89-111-113(91-125(123)172-77-53-41-29-17-3)143-158-139(111)154-135-107-73-71-105(87-109(107)137(152-135)156-141-115-93-127(174-79-55-43-31-19-5)129(176-81-57-45-33-21-7)95-117(115)145(160-141)164-149-121-99-133(180-85-61-49-37-25-11)131(178-83-59-47-35-23-9)97-119(121)147(162-143)166-149)168-103-67-63-101(64-68-103)151(13,14)102-65-69-104(70-66-102)169-106-72-74-108-110(88-106)138-153-136(108)155-140-112-90-124(171-76-52-40-28-16-2)126(173-78-54-42-30-18-4)92-114(112)144(159-140)163-148-120-98-132(179-84-60-48-36-24-10)134(181-86-62-50-38-26-12)100-122(120)150(167-148)165-146-118-96-130(177-82-58-46-34-22-8)128(175-80-56-44-32-20-6)94-116(118)142(157-138)161-146/h63-74,87-100H,15-62,75-86H2,1-14H3,(H2,152,154,156,158,160,162,164,166)(H2,153,155,157,159,161,163,165,167).

What are the key properties of 33-[4-[2-[4-[[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(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-6-yl]oxy]phenyl]propan-2-yl]phenoxy]-6,7,15,16,24,25-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31(36),32,34-nonadecaene?

33-[4-[2-[4-[[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(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-6-yl]oxy]phenyl]propan-2-yl]phenoxy]-6,7,15,16,24,25-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31(36),32,34-nonadecaene has a molecular weight of 2648.11 g/mol, XLogP of 50.03, 78 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 33-[4-[2-[4-[[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(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-6-yl]oxy]phenyl]propan-2-yl]phenoxy]-6,7,15,16,24,25-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31(36),32,34-nonadecaene is sourced from PubChem (CID 177461136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).