12,20-bis[(4-tert-butylphenyl)sulfanyl]-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-oxahexacyclo[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

C92H79N9O3S2 — CID 132916020

About 12,20-bis[(4-tert-butylphenyl)sulfanyl]-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-oxahexacyclo[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]-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-oxahexacyclo[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 132916020) has the molecular formula C92H79N9O3S2 and a molecular weight of 1422.84 g/mol. Its IUPAC name is 12,20-bis[(4-tert-butylphenyl)sulfanyl]-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-oxahexacyclo[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]-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-oxahexacyclo[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: 132916020
• Molecular Formula: C92H79N9O3S2
• Molecular Weight: 1422.84 g/mol
• Exact Mass: 1421.57
• IUPAC Name: 12,20-bis[(4-tert-butylphenyl)sulfanyl]-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-oxahexacyclo[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: CC(C)(C)c1ccc(Sc2cc3c4c(cc(Sc5ccc(C(C)(C)C)cc5)c5c6ccc(N(c7ccccc7)c7ccc8c9nc%10nc(nc%11[nH]c(nc%12nc(nc([nH]9)c8c7)-c7ccc(C(C)(C)C)cc7-%12)c7ccc(C(C)(C)C)cc%117)-c7ccc(C(C)(C)C)cc7-%10)c7cccc(c2c45)c76)C(=O)OC3=O)cc1
• InChI: InChI=1S/C92H79N9O3S2/c1-88(2,3)48-24-32-55(33-25-48)105-71-46-68-74-69(87(103)104-86(68)102)47-72(106-56-34-26-49(27-35-56)89(4,5)6)76-63-40-41-70(61-22-19-23-62(73(61)63)75(71)77(74)76)101(53-20-17-16-18-21-53)54-31-39-60-67(45-54)85-99-80-59-38-30-52(92(13,14)15)44-66(59)83(97-80)95-78-57-36-28-50(90(7,8)9)42-64(57)82(93-78)94-79-58-37-29-51(91(10,11)12)43-65(58)84(96-79)98-81(60)100-85/h16-47H,1-15H3,(H2,93,94,95,96,97,98,99,100)
• InChIKey: ISTKOJAILNDGAM-UHFFFAOYSA-N
• XLogP: 24.49
• TPSA: 155.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1422.84
LogP ≤ 5	24.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', '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]-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-oxahexacyclo[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]-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-oxahexacyclo[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 132916020) is 12,20-bis[(4-tert-butylphenyl)sulfanyl]-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-oxahexacyclo[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]-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-oxahexacyclo[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]-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-oxahexacyclo[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 CC(C)(C)c1ccc(Sc2cc3c4c(cc(Sc5ccc(C(C)(C)C)cc5)c5c6ccc(N(c7ccccc7)c7ccc8c9nc%10nc(nc%11[nH]c(nc%12nc(nc([nH]9)c8c7)-c7ccc(C(C)(C)C)cc7-%12)c7ccc(C(C)(C)C)cc%117)-c7ccc(C(C)(C)C)cc7-%10)c7cccc(c2c45)c76)C(=O)OC3=O)cc1.

What is the InChIKey of 12,20-bis[(4-tert-butylphenyl)sulfanyl]-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-oxahexacyclo[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 ISTKOJAILNDGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H79N9O3S2/c1-88(2,3)48-24-32-55(33-25-48)105-71-46-68-74-69(87(103)104-86(68)102)47-72(106-56-34-26-49(27-35-56)89(4,5)6)76-63-40-41-70(61-22-19-23-62(73(61)63)75(71)77(74)76)101(53-20-17-16-18-21-53)54-31-39-60-67(45-54)85-99-80-59-38-30-52(92(13,14)15)44-66(59)83(97-80)95-78-57-36-28-50(90(7,8)9)42-64(57)82(93-78)94-79-58-37-29-51(91(10,11)12)43-65(58)84(96-79)98-81(60)100-85/h16-47H,1-15H3,(H2,93,94,95,96,97,98,99,100).

What are the key properties of 12,20-bis[(4-tert-butylphenyl)sulfanyl]-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-oxahexacyclo[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]-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-oxahexacyclo[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 1422.84 g/mol, XLogP of 24.49, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 12,20-bis[(4-tert-butylphenyl)sulfanyl]-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-oxahexacyclo[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 132916020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).