copper 10,20,36,46,62,72,88,98-octakis-(4-methylphenyl)sulfonyl-1a,7,13,17,23,33,39,43,49,65,69,85,91,95-tetradecathia-2,5a,6a,7a,8a,10,20,28,36,46,54,62,72,80,88,98-hexadecazatridecacyclo[79.23.1.13,27.129,53.155,79.04,26.06,24.030,52.032,50.056,78.058,76.082,104.084,102]octahecta-1(4a),2,2a(3a),4,6(24),6a(55),8a(27),25,28,30,32(50),51,53,56(78),57,76,79,81,83-nonadecaene

C134H158CuN16O16S22+2 — CID 71590954

IUPACcopper 10,20,36,46,62,72,88,98-octakis-(4-methylphenyl)sulfonyl-1a,7,13,17,23,33,39,43,49,65,69,85,91,95-tetradecathia-2,5a,6a,7a,8a,10,20,28,36,46,54,62,72,80,88,98-hexadecazatridecacyclo[79.23.1.13,27.129,53.155,79.04,26.06,24.030,52.032,50.056,78.058,76.082,104.084,102]octahecta-1(4a),2,2a(3a),4,6(24),6a(55),8a(27),25,28,30,32(50),51,53,56(78),57,76,79,81,83-nonadecaene
SMILESCc1ccc(S(=O)(=O)N2CCCc3cc4c(cc3CCCN(S(=O)(=O)c3ccc(C)cc3)CCSCCCSCC2)-c2nc-4nc3[nH]c(nc4nc(nc5[nH]c(n2)c2cc6c(cc52)SCCN(S(=O)(=O)c2ccc(C)cc2)CCSCCCSCCN(S(=O)(=O)c2ccc(C)cc2)CCS6)-c2cc5c(cc2-4)SCCN(S(=O)(=O)c2ccc(C)cc2)CCSCCCSCCN(S(=O)(=O)c2ccc(C)cc2)CCS5)c2cc4c(cc32)SCCN(S(=O)(=O)c2ccc(C)cc2)CCSCCCSCCN(S(=O)(=O)c2ccc(C)cc2)CCS4)cc1.[Cu+2]
InChIInChI=1S/C134H158N16O16S22.Cu/c1-95-17-33-105(34-18-95)181(151,152)143-49-9-15-103-87-113-114(88-104(103)16-10-50-144(52-74-168-66-11-65-167-73-51-143)182(153,154)106-35-19-96(2)20-36-106)128-135-127(113)136-129-115-89-121-123(177-83-61-147(185(159,160)109-41-25-99(5)26-42-109)55-77-171-69-12-67-169-75-53-145(59-81-175-121)183(155,156)107-37-21-97(3)22-38-107)91-117(115)131(138-129)140-133-119-93-125-126(180-86-64-150(188(165,166)112-47-31-102(8)32-48-112)58-80-174-72-14-71-173-79-57-149(63-85-179-125)187(163,164)111-45-29-101(7)30-46-111)94-120(119)134(142-133)141-132-118-92-124-122(90-116(118)130(137-128)139-132)176-82-60-146(184(157,158)108-39-23-98(4)24-40-108)54-76-170-68-13-70-172-78-56-148(62-84-178-124)186(161,162)110-43-27-100(6)28-44-110;/h17-48,87-94H,9-16,49-86H2,1-8H3,(H2,135,136,137,138,139,140,141,142);/q;+2
InChIKeyAIQCGWWDPLZKRB-UHFFFAOYSA-N
MW3017.85 g/mol
LogP26.76
Rot. Bonds16

About copper 10,20,36,46,62,72,88,98-octakis-(4-methylphenyl)sulfonyl-1a,7,13,17,23,33,39,43,49,65,69,85,91,95-tetradecathia-2,5a,6a,7a,8a,10,20,28,36,46,54,62,72,80,88,98-hexadecazatridecacyclo[79.23.1.13,27.129,53.155,79.04,26.06,24.030,52.032,50.056,78.058,76.082,104.084,102]octahecta-1(4a),2,2a(3a),4,6(24),6a(55),8a(27),25,28,30,32(50),51,53,56(78),57,76,79,81,83-nonadecaene

copper 10,20,36,46,62,72,88,98-octakis-(4-methylphenyl)sulfonyl-1a,7,13,17,23,33,39,43,49,65,69,85,91,95-tetradecathia-2,5a,6a,7a,8a,10,20,28,36,46,54,62,72,80,88,98-hexadecazatridecacyclo[79.23.1.13,27.129,53.155,79.04,26.06,24.030,52.032,50.056,78.058,76.082,104.084,102]octahecta-1(4a),2,2a(3a),4,6(24),6a(55),8a(27),25,28,30,32(50),51,53,56(78),57,76,79,81,83-nonadecaene (PubChem CID 71590954) has the molecular formula C134H158CuN16O16S22+2 and a molecular weight of 3017.85 g/mol. Its IUPAC name is copper 10,20,36,46,62,72,88,98-octakis-(4-methylphenyl)sulfonyl-1a,7,13,17,23,33,39,43,49,65,69,85,91,95-tetradecathia-2,5a,6a,7a,8a,10,20,28,36,46,54,62,72,80,88,98-hexadecazatridecacyclo[79.23.1.13,27.129,53.155,79.04,26.06,24.030,52.032,50.056,78.058,76.082,104.084,102]octahecta-1(4a),2,2a(3a),4,6(24),6a(55),8a(27),25,28,30,32(50),51,53,56(78),57,76,79,81,83-nonadecaene.

Molecular Properties

Compound Namecopper 10,20,36,46,62,72,88,98-octakis-(4-methylphenyl)sulfonyl-1a,7,13,17,23,33,39,43,49,65,69,85,91,95-tetradecathia-2,5a,6a,7a,8a,10,20,28,36,46,54,62,72,80,88,98-hexadecazatridecacyclo[79.23.1.13,27.129,53.155,79.04,26.06,24.030,52.032,50.056,78.058,76.082,104.084,102]octahecta-1(4a),2,2a(3a),4,6(24),6a(55),8a(27),25,28,30,32(50),51,53,56(78),57,76,79,81,83-nonadecaene
PubChem CID71590954
Molecular FormulaC134H158CuN16O16S22+2
Molecular Weight3017.85 g/mol
Exact Mass3013.52
IUPAC Namecopper 10,20,36,46,62,72,88,98-octakis-(4-methylphenyl)sulfonyl-1a,7,13,17,23,33,39,43,49,65,69,85,91,95-tetradecathia-2,5a,6a,7a,8a,10,20,28,36,46,54,62,72,80,88,98-hexadecazatridecacyclo[79.23.1.13,27.129,53.155,79.04,26.06,24.030,52.032,50.056,78.058,76.082,104.084,102]octahecta-1(4a),2,2a(3a),4,6(24),6a(55),8a(27),25,28,30,32(50),51,53,56(78),57,76,79,81,83-nonadecaene
SMILESCc1ccc(S(=O)(=O)N2CCCc3cc4c(cc3CCCN(S(=O)(=O)c3ccc(C)cc3)CCSCCCSCC2)-c2nc-4nc3[nH]c(nc4nc(nc5[nH]c(n2)c2cc6c(cc52)SCCN(S(=O)(=O)c2ccc(C)cc2)CCSCCCSCCN(S(=O)(=O)c2ccc(C)cc2)CCS6)-c2cc5c(cc2-4)SCCN(S(=O)(=O)c2ccc(C)cc2)CCSCCCSCCN(S(=O)(=O)c2ccc(C)cc2)CCS5)c2cc4c(cc32)SCCN(S(=O)(=O)c2ccc(C)cc2)CCSCCCSCCN(S(=O)(=O)c2ccc(C)cc2)CCS4)cc1.[Cu+2]
InChIInChI=1S/C134H158N16O16S22.Cu/c1-95-17-33-105(34-18-95)181(151,152)143-49-9-15-103-87-113-114(88-104(103)16-10-50-144(52-74-168-66-11-65-167-73-51-143)182(153,154)106-35-19-96(2)20-36-106)128-135-127(113)136-129-115-89-121-123(177-83-61-147(185(159,160)109-41-25-99(5)26-42-109)55-77-171-69-12-67-169-75-53-145(59-81-175-121)183(155,156)107-37-21-97(3)22-38-107)91-117(115)131(138-129)140-133-119-93-125-126(180-86-64-150(188(165,166)112-47-31-102(8)32-48-112)58-80-174-72-14-71-173-79-57-149(63-85-179-125)187(163,164)111-45-29-101(7)30-46-111)94-120(119)134(142-133)141-132-118-92-124-122(90-116(118)130(137-128)139-132)176-82-60-146(184(157,158)108-39-23-98(4)24-40-108)54-76-170-68-13-70-172-78-56-148(62-84-178-124)186(161,162)110-43-27-100(6)28-44-110;/h17-48,87-94H,9-16,49-86H2,1-8H3,(H2,135,136,137,138,139,140,141,142);/q;+2
InChIKeyAIQCGWWDPLZKRB-UHFFFAOYSA-N
XLogP26.76
TPSA407.96 Ų
H-Bond Donors2
H-Bond Acceptors36
Rotatable Bonds16
Heavy Atoms189
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003017.85
LogP ≤ 526.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1036

Analyze copper 10,20,36,46,62,72,88,98-octakis-(4-methylphenyl)sulfonyl-1a,7,13,17,23,33,39,43,49,65,69,85,91,95-tetradecathia-2,5a,6a,7a,8a,10,20,28,36,46,54,62,72,80,88,98-hexadecazatridecacyclo[79.23.1.13,27.129,53.155,79.04,26.06,24.030,52.032,50.056,78.058,76.082,104.084,102]octahecta-1(4a),2,2a(3a),4,6(24),6a(55),8a(27),25,28,30,32(50),51,53,56(78),57,76,79,81,83-nonadecaene with MolForge

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Related Compounds

Copper, (N,N',N'',N'''-tetrakis(3-(dimethylamino)propyl)-29H,31H-phthalocyanine-C,C,C,C-tetrasulfonamidato(2-)-kappaN29,kappaN30,kappaN31,kappaN32)-
CID 171854
Phthalocyanine tetrasulfonic acid
CID 135406773
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
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-5,6,7,38-tetrasulfonic acid
CID 129651284
Trisulfophthalocyanine
CID 129762550
Octakis(phenylthio) phthalocyanine
CID 129864244
11-Phthalocyaninesulfonic acid hydrate
CID 135541422
Phthalocyaninetetrasulfonamide
CID 141579066
Copper, (N,N,N',N',N'',N''-hexabutyl-29H,31H-phthalocyanine-C,C,C-trisulfonamidato(2-)-kappaN29,kappaN30,kappaN31,kappaN32)-
CID 171878
Copper, (N,N,N',N',N'',N'',N''',N'''-octabutyl-29H,31H-phthalocyanine-C,C,C,C-tetrasulfonamidato(2-)-kappaN29,kappaN30,kappaN31,kappaN32)-
CID 171880
Copper, (N2,N16-dibutyl-N9,N23-bis(2-ethylhexyl)-29H,31H-phthalocyanine-2,9,16,23-tetrasulfonamidato(2-)-kappaN29,kappaN30,kappaN31,kappaN32)-, (SP-4-1)-
CID 172836
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;hydrate
CID 16079000

Frequently Asked Questions

What is the IUPAC name of copper 10,20,36,46,62,72,88,98-octakis-(4-methylphenyl)sulfonyl-1a,7,13,17,23,33,39,43,49,65,69,85,91,95-tetradecathia-2,5a,6a,7a,8a,10,20,28,36,46,54,62,72,80,88,98-hexadecazatridecacyclo[79.23.1.13,27.129,53.155,79.04,26.06,24.030,52.032,50.056,78.058,76.082,104.084,102]octahecta-1(4a),2,2a(3a),4,6(24),6a(55),8a(27),25,28,30,32(50),51,53,56(78),57,76,79,81,83-nonadecaene?
The IUPAC name of copper 10,20,36,46,62,72,88,98-octakis-(4-methylphenyl)sulfonyl-1a,7,13,17,23,33,39,43,49,65,69,85,91,95-tetradecathia-2,5a,6a,7a,8a,10,20,28,36,46,54,62,72,80,88,98-hexadecazatridecacyclo[79.23.1.13,27.129,53.155,79.04,26.06,24.030,52.032,50.056,78.058,76.082,104.084,102]octahecta-1(4a),2,2a(3a),4,6(24),6a(55),8a(27),25,28,30,32(50),51,53,56(78),57,76,79,81,83-nonadecaene (CID 71590954) is copper 10,20,36,46,62,72,88,98-octakis-(4-methylphenyl)sulfonyl-1a,7,13,17,23,33,39,43,49,65,69,85,91,95-tetradecathia-2,5a,6a,7a,8a,10,20,28,36,46,54,62,72,80,88,98-hexadecazatridecacyclo[79.23.1.13,27.129,53.155,79.04,26.06,24.030,52.032,50.056,78.058,76.082,104.084,102]octahecta-1(4a),2,2a(3a),4,6(24),6a(55),8a(27),25,28,30,32(50),51,53,56(78),57,76,79,81,83-nonadecaene.
What is the SMILES notation for copper 10,20,36,46,62,72,88,98-octakis-(4-methylphenyl)sulfonyl-1a,7,13,17,23,33,39,43,49,65,69,85,91,95-tetradecathia-2,5a,6a,7a,8a,10,20,28,36,46,54,62,72,80,88,98-hexadecazatridecacyclo[79.23.1.13,27.129,53.155,79.04,26.06,24.030,52.032,50.056,78.058,76.082,104.084,102]octahecta-1(4a),2,2a(3a),4,6(24),6a(55),8a(27),25,28,30,32(50),51,53,56(78),57,76,79,81,83-nonadecaene?
The canonical SMILES for copper 10,20,36,46,62,72,88,98-octakis-(4-methylphenyl)sulfonyl-1a,7,13,17,23,33,39,43,49,65,69,85,91,95-tetradecathia-2,5a,6a,7a,8a,10,20,28,36,46,54,62,72,80,88,98-hexadecazatridecacyclo[79.23.1.13,27.129,53.155,79.04,26.06,24.030,52.032,50.056,78.058,76.082,104.084,102]octahecta-1(4a),2,2a(3a),4,6(24),6a(55),8a(27),25,28,30,32(50),51,53,56(78),57,76,79,81,83-nonadecaene is Cc1ccc(S(=O)(=O)N2CCCc3cc4c(cc3CCCN(S(=O)(=O)c3ccc(C)cc3)CCSCCCSCC2)-c2nc-4nc3[nH]c(nc4nc(nc5[nH]c(n2)c2cc6c(cc52)SCCN(S(=O)(=O)c2ccc(C)cc2)CCSCCCSCCN(S(=O)(=O)c2ccc(C)cc2)CCS6)-c2cc5c(cc2-4)SCCN(S(=O)(=O)c2ccc(C)cc2)CCSCCCSCCN(S(=O)(=O)c2ccc(C)cc2)CCS5)c2cc4c(cc32)SCCN(S(=O)(=O)c2ccc(C)cc2)CCSCCCSCCN(S(=O)(=O)c2ccc(C)cc2)CCS4)cc1.[Cu+2].
What is the InChIKey of copper 10,20,36,46,62,72,88,98-octakis-(4-methylphenyl)sulfonyl-1a,7,13,17,23,33,39,43,49,65,69,85,91,95-tetradecathia-2,5a,6a,7a,8a,10,20,28,36,46,54,62,72,80,88,98-hexadecazatridecacyclo[79.23.1.13,27.129,53.155,79.04,26.06,24.030,52.032,50.056,78.058,76.082,104.084,102]octahecta-1(4a),2,2a(3a),4,6(24),6a(55),8a(27),25,28,30,32(50),51,53,56(78),57,76,79,81,83-nonadecaene?
The InChIKey is AIQCGWWDPLZKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C134H158N16O16S22.Cu/c1-95-17-33-105(34-18-95)181(151,152)143-49-9-15-103-87-113-114(88-104(103)16-10-50-144(52-74-168-66-11-65-167-73-51-143)182(153,154)106-35-19-96(2)20-36-106)128-135-127(113)136-129-115-89-121-123(177-83-61-147(185(159,160)109-41-25-99(5)26-42-109)55-77-171-69-12-67-169-75-53-145(59-81-175-121)183(155,156)107-37-21-97(3)22-38-107)91-117(115)131(138-129)140-133-119-93-125-126(180-86-64-150(188(165,166)112-47-31-102(8)32-48-112)58-80-174-72-14-71-173-79-57-149(63-85-179-125)187(163,164)111-45-29-101(7)30-46-111)94-120(119)134(142-133)141-132-118-92-124-122(90-116(118)130(137-128)139-132)176-82-60-146(184(157,158)108-39-23-98(4)24-40-108)54-76-170-68-13-70-172-78-56-148(62-84-178-124)186(161,162)110-43-27-100(6)28-44-110;/h17-48,87-94H,9-16,49-86H2,1-8H3,(H2,135,136,137,138,139,140,141,142);/q;+2.
What are the key properties of copper 10,20,36,46,62,72,88,98-octakis-(4-methylphenyl)sulfonyl-1a,7,13,17,23,33,39,43,49,65,69,85,91,95-tetradecathia-2,5a,6a,7a,8a,10,20,28,36,46,54,62,72,80,88,98-hexadecazatridecacyclo[79.23.1.13,27.129,53.155,79.04,26.06,24.030,52.032,50.056,78.058,76.082,104.084,102]octahecta-1(4a),2,2a(3a),4,6(24),6a(55),8a(27),25,28,30,32(50),51,53,56(78),57,76,79,81,83-nonadecaene?
copper 10,20,36,46,62,72,88,98-octakis-(4-methylphenyl)sulfonyl-1a,7,13,17,23,33,39,43,49,65,69,85,91,95-tetradecathia-2,5a,6a,7a,8a,10,20,28,36,46,54,62,72,80,88,98-hexadecazatridecacyclo[79.23.1.13,27.129,53.155,79.04,26.06,24.030,52.032,50.056,78.058,76.082,104.084,102]octahecta-1(4a),2,2a(3a),4,6(24),6a(55),8a(27),25,28,30,32(50),51,53,56(78),57,76,79,81,83-nonadecaene has a molecular weight of 3017.85 g/mol, XLogP of 26.76, 16 rotatable bonds, 2 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for copper 10,20,36,46,62,72,88,98-octakis-(4-methylphenyl)sulfonyl-1a,7,13,17,23,33,39,43,49,65,69,85,91,95-tetradecathia-2,5a,6a,7a,8a,10,20,28,36,46,54,62,72,80,88,98-hexadecazatridecacyclo[79.23.1.13,27.129,53.155,79.04,26.06,24.030,52.032,50.056,78.058,76.082,104.084,102]octahecta-1(4a),2,2a(3a),4,6(24),6a(55),8a(27),25,28,30,32(50),51,53,56(78),57,76,79,81,83-nonadecaene is sourced from PubChem (CID 71590954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).