6,7,15,16,33,34-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

C68H90N8S6 — CID 137286251

IUPAC6,7,15,16,33,34-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
SMILESCCCCCCSc1cc2c(cc1SCCCCCC)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(SCCCCCC)c(SCCCCCC)cc41)-c1cc(SCCCCCC)c(SCCCCCC)cc1-3)c1ccccc21
InChIInChI=1S/C68H90N8S6/c1-7-13-19-27-35-77-55-41-49-51(43-57(55)79-37-29-21-15-9-3)65-72-63(49)70-61-47-33-25-26-34-48(47)62(69-61)71-64-50-42-56(78-36-28-20-14-8-2)58(80-38-30-22-16-10-4)44-52(50)66(73-64)75-68-54-46-60(82-40-32-24-18-12-6)59(81-39-31-23-17-11-5)45-53(54)67(74-65)76-68/h25-26,33-34,41-46H,7-24,27-32,35-40H2,1-6H3,(H2,69,70,71,72,73,74,75,76)
InChIKeySGZQCZFBNMYUKB-UHFFFAOYSA-N
MW1211.93 g/mol
LogP22.90
Rot. Bonds36

About 6,7,15,16,33,34-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

6,7,15,16,33,34-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 (PubChem CID 137286251) has the molecular formula C68H90N8S6 and a molecular weight of 1211.93 g/mol. Its IUPAC name is 6,7,15,16,33,34-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.

Molecular Properties

Compound Name6,7,15,16,33,34-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
PubChem CID137286251
Molecular FormulaC68H90N8S6
Molecular Weight1211.93 g/mol
Exact Mass1210.56
IUPAC Name6,7,15,16,33,34-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
SMILESCCCCCCSc1cc2c(cc1SCCCCCC)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(SCCCCCC)c(SCCCCCC)cc41)-c1cc(SCCCCCC)c(SCCCCCC)cc1-3)c1ccccc21
InChIInChI=1S/C68H90N8S6/c1-7-13-19-27-35-77-55-41-49-51(43-57(55)79-37-29-21-15-9-3)65-72-63(49)70-61-47-33-25-26-34-48(47)62(69-61)71-64-50-42-56(78-36-28-20-14-8-2)58(80-38-30-22-16-10-4)44-52(50)66(73-64)75-68-54-46-60(82-40-32-24-18-12-6)59(81-39-31-23-17-11-5)45-53(54)67(74-65)76-68/h25-26,33-34,41-46H,7-24,27-32,35-40H2,1-6H3,(H2,69,70,71,72,73,74,75,76)
InChIKeySGZQCZFBNMYUKB-UHFFFAOYSA-N
XLogP22.90
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds36
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001211.93
LogP ≤ 522.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 6,7,15,16,33,34-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 with MolForge

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Related Compounds

Phthalocyanine
CID 86280045
Manganese, [29H,31H-phthalocyaninato(2-)-N29,N30,N31,N32]-, (SP-4-1)-
CID 135702311
Phthalocyanine tetrasulfonic acid
CID 135406773
Phthalocyanine Tin(IV) Dichloride
CID 136342853
CID 6013640
CID 6013640
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(38),30(37),31,33,35-nonadecaene
CID 136077039
Phthalocyanine vanadyl
CID 136335840
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(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonic acid
CID 5742784
Dehydrophthalocyanine
CID 129638085
Fluorophthalocyanine
CID 129672990
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(40),4,6,8,10,12(39),13,15,17,19,21,23,25,27,30(37),31,33,35-nonadecaene
CID 8979
31h-Phthalocyanine
CID 5282330

Frequently Asked Questions

What is the IUPAC name of 6,7,15,16,33,34-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?
The IUPAC name of 6,7,15,16,33,34-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 (CID 137286251) is 6,7,15,16,33,34-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.
What is the SMILES notation for 6,7,15,16,33,34-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?
The canonical SMILES for 6,7,15,16,33,34-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 is CCCCCCSc1cc2c(cc1SCCCCCC)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(SCCCCCC)c(SCCCCCC)cc41)-c1cc(SCCCCCC)c(SCCCCCC)cc1-3)c1ccccc21.
What is the InChIKey of 6,7,15,16,33,34-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?
The InChIKey is SGZQCZFBNMYUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H90N8S6/c1-7-13-19-27-35-77-55-41-49-51(43-57(55)79-37-29-21-15-9-3)65-72-63(49)70-61-47-33-25-26-34-48(47)62(69-61)71-64-50-42-56(78-36-28-20-14-8-2)58(80-38-30-22-16-10-4)44-52(50)66(73-64)75-68-54-46-60(82-40-32-24-18-12-6)59(81-39-31-23-17-11-5)45-53(54)67(74-65)76-68/h25-26,33-34,41-46H,7-24,27-32,35-40H2,1-6H3,(H2,69,70,71,72,73,74,75,76).
What are the key properties of 6,7,15,16,33,34-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?
6,7,15,16,33,34-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 has a molecular weight of 1211.93 g/mol, XLogP of 22.90, 36 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,15,16,33,34-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 is sourced from PubChem (CID 137286251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).