12,20-bis[(4-tert-butylphenyl)sulfanyl]-16-(2-ethylhexyl)-5-(N-(15,24,33-tritert-butyl-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-nonadecaen-6-yl)anilino)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione

C100H96N10O2S2 — CID 132916018

About 12,20-bis[(4-tert-butylphenyl)sulfanyl]-16-(2-ethylhexyl)-5-(N-(15,24,33-tritert-butyl-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-nonadecaen-6-yl)anilino)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione

12,20-bis[(4-tert-butylphenyl)sulfanyl]-16-(2-ethylhexyl)-5-(N-(15,24,33-tritert-butyl-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-nonadecaen-6-yl)anilino)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione (PubChem CID 132916018) has the molecular formula C100H96N10O2S2 and a molecular weight of 1534.07 g/mol. Its IUPAC name is 12,20-bis[(4-tert-butylphenyl)sulfanyl]-16-(2-ethylhexyl)-5-(N-(15,24,33-tritert-butyl-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-nonadecaen-6-yl)anilino)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione.

Molecular Properties

• Compound Name: 12,20-bis[(4-tert-butylphenyl)sulfanyl]-16-(2-ethylhexyl)-5-(N-(15,24,33-tritert-butyl-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-nonadecaen-6-yl)anilino)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione
• PubChem CID: 132916018
• Molecular Formula: C100H96N10O2S2
• Molecular Weight: 1534.07 g/mol
• Exact Mass: 1532.72
• IUPAC Name: 12,20-bis[(4-tert-butylphenyl)sulfanyl]-16-(2-ethylhexyl)-5-(N-(15,24,33-tritert-butyl-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-nonadecaen-6-yl)anilino)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione
• SMILES: CCCCC(CC)CN1C(=O)c2cc(Sc3ccc(C(C)(C)C)cc3)c3c4cccc5c(N(c6ccccc6)c6ccc7c8nc9nc(nc%10[nH]c(nc%11nc(nc([nH]8)c7c6)-c6ccc(C(C)(C)C)cc6-%11)c6ccc(C(C)(C)C)cc%106)-c6ccc(C(C)(C)C)cc6-9)ccc(c6c(Sc7ccc(C(C)(C)C)cc7)cc(c2c36)C1=O)c54
• InChI: InChI=1S/C100H96N10O2S2/c1-18-20-25-55(19-2)54-109-94(111)76-52-79(113-63-38-30-56(31-39-63)96(3,4)5)83-70-29-24-28-69-78(47-46-71(81(69)70)84-80(53-77(95(109)112)82(76)85(83)84)114-64-40-32-57(33-41-64)97(6,7)8)110(61-26-22-21-23-27-61)62-37-45-68-75(51-62)93-107-88-67-44-36-60(100(15,16)17)50-74(67)91(105-88)103-86-65-42-34-58(98(9,10)11)48-72(65)90(101-86)102-87-66-43-35-59(99(12,13)14)49-73(66)92(104-87)106-89(68)108-93/h21-24,26-53,55H,18-20,25,54H2,1-17H3,(H2,101,102,103,104,105,106,107,108)
• InChIKey: SVHMNLNPZKYAHC-UHFFFAOYSA-N
• XLogP: 26.99
• TPSA: 149.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1534.07
LogP ≤ 5	26.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12,20-bis[(4-tert-butylphenyl)sulfanyl]-16-(2-ethylhexyl)-5-(N-(15,24,33-tritert-butyl-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-nonadecaen-6-yl)anilino)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione?

The IUPAC name of 12,20-bis[(4-tert-butylphenyl)sulfanyl]-16-(2-ethylhexyl)-5-(N-(15,24,33-tritert-butyl-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-nonadecaen-6-yl)anilino)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione (CID 132916018) is 12,20-bis[(4-tert-butylphenyl)sulfanyl]-16-(2-ethylhexyl)-5-(N-(15,24,33-tritert-butyl-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-nonadecaen-6-yl)anilino)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione.

What is the SMILES notation for 12,20-bis[(4-tert-butylphenyl)sulfanyl]-16-(2-ethylhexyl)-5-(N-(15,24,33-tritert-butyl-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-nonadecaen-6-yl)anilino)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione?

The canonical SMILES for 12,20-bis[(4-tert-butylphenyl)sulfanyl]-16-(2-ethylhexyl)-5-(N-(15,24,33-tritert-butyl-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-nonadecaen-6-yl)anilino)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione is CCCCC(CC)CN1C(=O)c2cc(Sc3ccc(C(C)(C)C)cc3)c3c4cccc5c(N(c6ccccc6)c6ccc7c8nc9nc(nc%10[nH]c(nc%11nc(nc([nH]8)c7c6)-c6ccc(C(C)(C)C)cc6-%11)c6ccc(C(C)(C)C)cc%106)-c6ccc(C(C)(C)C)cc6-9)ccc(c6c(Sc7ccc(C(C)(C)C)cc7)cc(c2c36)C1=O)c54.

What is the InChIKey of 12,20-bis[(4-tert-butylphenyl)sulfanyl]-16-(2-ethylhexyl)-5-(N-(15,24,33-tritert-butyl-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-nonadecaen-6-yl)anilino)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione?

The InChIKey is SVHMNLNPZKYAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H96N10O2S2/c1-18-20-25-55(19-2)54-109-94(111)76-52-79(113-63-38-30-56(31-39-63)96(3,4)5)83-70-29-24-28-69-78(47-46-71(81(69)70)84-80(53-77(95(109)112)82(76)85(83)84)114-64-40-32-57(33-41-64)97(6,7)8)110(61-26-22-21-23-27-61)62-37-45-68-75(51-62)93-107-88-67-44-36-60(100(15,16)17)50-74(67)91(105-88)103-86-65-42-34-58(98(9,10)11)48-72(65)90(101-86)102-87-66-43-35-59(99(12,13)14)49-73(66)92(104-87)106-89(68)108-93/h21-24,26-53,55H,18-20,25,54H2,1-17H3,(H2,101,102,103,104,105,106,107,108).

What are the key properties of 12,20-bis[(4-tert-butylphenyl)sulfanyl]-16-(2-ethylhexyl)-5-(N-(15,24,33-tritert-butyl-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-nonadecaen-6-yl)anilino)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione?

12,20-bis[(4-tert-butylphenyl)sulfanyl]-16-(2-ethylhexyl)-5-(N-(15,24,33-tritert-butyl-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-nonadecaen-6-yl)anilino)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione has a molecular weight of 1534.07 g/mol, XLogP of 26.99, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 12,20-bis[(4-tert-butylphenyl)sulfanyl]-16-(2-ethylhexyl)-5-(N-(15,24,33-tritert-butyl-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-nonadecaen-6-yl)anilino)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione is sourced from PubChem (CID 132916018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).