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;zinc

C134H158N16O16S22Zn — CID 71590955

About 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;zinc

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;zinc (PubChem CID 71590955) has the molecular formula C134H158N16O16S22Zn and a molecular weight of 3019.70 g/mol. Its IUPAC name is 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;zinc.

Molecular Properties

• Compound Name: 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;zinc
• PubChem CID: 71590955
• Molecular Formula: C134H158N16O16S22Zn
• Molecular Weight: 3019.70 g/mol
• Exact Mass: 3014.52
• IUPAC Name: 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;zinc
• SMILES: 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.[Zn]
• InChI: InChI=1S/C134H158N16O16S22.Zn/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)
• InChIKey: OLNIPBBAYDVRIJ-UHFFFAOYSA-N
• XLogP: 26.76
• TPSA: 407.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 36
• Rotatable Bonds: 16
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3019.70
LogP ≤ 5	26.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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;zinc?

The IUPAC name of 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;zinc (CID 71590955) is 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;zinc.

What is the SMILES notation for 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;zinc?

The canonical SMILES for 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;zinc 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.[Zn].

What is the InChIKey of 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;zinc?

The InChIKey is OLNIPBBAYDVRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C134H158N16O16S22.Zn/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);.

What are the key properties of 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;zinc?

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;zinc has a molecular weight of 3019.70 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 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;zinc is sourced from PubChem (CID 71590955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).