6-[2-tert-butyl-5-[2-[2-[4-tert-butyl-3-[13-(2-ethylhexyl)-2,9-bis(ethylsulfonyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaen-6-yl]phenoxy]ethyl-methylamino]ethoxy]phenyl]-13-(2-ethylhexyl)-2,9-bis(ethylsulfonyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone

C77H93N5O18S4 — CID 177387542

About 6-[2-tert-butyl-5-[2-[2-[4-tert-butyl-3-[13-(2-ethylhexyl)-2,9-bis(ethylsulfonyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaen-6-yl]phenoxy]ethyl-methylamino]ethoxy]phenyl]-13-(2-ethylhexyl)-2,9-bis(ethylsulfonyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone

6-[2-tert-butyl-5-[2-[2-[4-tert-butyl-3-[13-(2-ethylhexyl)-2,9-bis(ethylsulfonyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaen-6-yl]phenoxy]ethyl-methylamino]ethoxy]phenyl]-13-(2-ethylhexyl)-2,9-bis(ethylsulfonyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone (PubChem CID 177387542) has the molecular formula C77H93N5O18S4 and a molecular weight of 1504.88 g/mol. Its IUPAC name is 6-[2-tert-butyl-5-[2-[2-[4-tert-butyl-3-[13-(2-ethylhexyl)-2,9-bis(ethylsulfonyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaen-6-yl]phenoxy]ethyl-methylamino]ethoxy]phenyl]-13-(2-ethylhexyl)-2,9-bis(ethylsulfonyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone.

Molecular Properties

• Compound Name: 6-[2-tert-butyl-5-[2-[2-[4-tert-butyl-3-[13-(2-ethylhexyl)-2,9-bis(ethylsulfonyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaen-6-yl]phenoxy]ethyl-methylamino]ethoxy]phenyl]-13-(2-ethylhexyl)-2,9-bis(ethylsulfonyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
• PubChem CID: 177387542
• Molecular Formula: C77H93N5O18S4
• Molecular Weight: 1504.88 g/mol
• Exact Mass: 1503.54
• IUPAC Name: 6-[2-tert-butyl-5-[2-[2-[4-tert-butyl-3-[13-(2-ethylhexyl)-2,9-bis(ethylsulfonyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaen-6-yl]phenoxy]ethyl-methylamino]ethoxy]phenyl]-13-(2-ethylhexyl)-2,9-bis(ethylsulfonyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
• SMILES: CCCCC(CC)CN1C(=O)c2cc(S(=O)(=O)CC)c3c4c(cc(S(=O)(=O)CC)c(c24)C1=O)C(=O)N(c1cc(OCCN(C)CCOc2ccc(C(C)(C)C)c(N4C(=O)c5cc(S(=O)(=O)CC)c6c7c(cc(S(=O)(=O)CC)c(c57)C4=O)C(=O)N(CC(CC)CCCC)C6=O)c2)ccc1C(C)(C)C)C3=O
• InChI: InChI=1S/C77H93N5O18S4/c1-16-24-26-44(18-3)42-79-68(83)48-38-58(103(95,96)22-7)66-62-50(40-56(101(91,92)20-5)64(60(48)62)72(79)87)70(85)81(74(66)89)54-36-46(28-30-52(54)76(9,10)11)99-34-32-78(15)33-35-100-47-29-31-53(77(12,13)14)55(37-47)82-71(86)51-41-57(102(93,94)21-6)65-61-49(39-59(104(97,98)23-8)67(63(51)61)75(82)90)69(84)80(73(65)88)43-45(19-4)27-25-17-2/h28-31,36-41,44-45H,16-27,32-35,42-43H2,1-15H3
• InChIKey: UXDYZTSEECVVEQ-UHFFFAOYSA-N
• XLogP: 12.38
• TPSA: 307.78 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 30
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1504.88
LogP ≤ 5	12.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-tert-butyl-5-[2-[2-[4-tert-butyl-3-[13-(2-ethylhexyl)-2,9-bis(ethylsulfonyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaen-6-yl]phenoxy]ethyl-methylamino]ethoxy]phenyl]-13-(2-ethylhexyl)-2,9-bis(ethylsulfonyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone?

The IUPAC name of 6-[2-tert-butyl-5-[2-[2-[4-tert-butyl-3-[13-(2-ethylhexyl)-2,9-bis(ethylsulfonyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaen-6-yl]phenoxy]ethyl-methylamino]ethoxy]phenyl]-13-(2-ethylhexyl)-2,9-bis(ethylsulfonyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone (CID 177387542) is 6-[2-tert-butyl-5-[2-[2-[4-tert-butyl-3-[13-(2-ethylhexyl)-2,9-bis(ethylsulfonyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaen-6-yl]phenoxy]ethyl-methylamino]ethoxy]phenyl]-13-(2-ethylhexyl)-2,9-bis(ethylsulfonyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone.

What is the SMILES notation for 6-[2-tert-butyl-5-[2-[2-[4-tert-butyl-3-[13-(2-ethylhexyl)-2,9-bis(ethylsulfonyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaen-6-yl]phenoxy]ethyl-methylamino]ethoxy]phenyl]-13-(2-ethylhexyl)-2,9-bis(ethylsulfonyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone?

The canonical SMILES for 6-[2-tert-butyl-5-[2-[2-[4-tert-butyl-3-[13-(2-ethylhexyl)-2,9-bis(ethylsulfonyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaen-6-yl]phenoxy]ethyl-methylamino]ethoxy]phenyl]-13-(2-ethylhexyl)-2,9-bis(ethylsulfonyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone is CCCCC(CC)CN1C(=O)c2cc(S(=O)(=O)CC)c3c4c(cc(S(=O)(=O)CC)c(c24)C1=O)C(=O)N(c1cc(OCCN(C)CCOc2ccc(C(C)(C)C)c(N4C(=O)c5cc(S(=O)(=O)CC)c6c7c(cc(S(=O)(=O)CC)c(c57)C4=O)C(=O)N(CC(CC)CCCC)C6=O)c2)ccc1C(C)(C)C)C3=O.

What is the InChIKey of 6-[2-tert-butyl-5-[2-[2-[4-tert-butyl-3-[13-(2-ethylhexyl)-2,9-bis(ethylsulfonyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaen-6-yl]phenoxy]ethyl-methylamino]ethoxy]phenyl]-13-(2-ethylhexyl)-2,9-bis(ethylsulfonyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone?

The InChIKey is UXDYZTSEECVVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H93N5O18S4/c1-16-24-26-44(18-3)42-79-68(83)48-38-58(103(95,96)22-7)66-62-50(40-56(101(91,92)20-5)64(60(48)62)72(79)87)70(85)81(74(66)89)54-36-46(28-30-52(54)76(9,10)11)99-34-32-78(15)33-35-100-47-29-31-53(77(12,13)14)55(37-47)82-71(86)51-41-57(102(93,94)21-6)65-61-49(39-59(104(97,98)23-8)67(63(51)61)75(82)90)69(84)80(73(65)88)43-45(19-4)27-25-17-2/h28-31,36-41,44-45H,16-27,32-35,42-43H2,1-15H3.

What are the key properties of 6-[2-tert-butyl-5-[2-[2-[4-tert-butyl-3-[13-(2-ethylhexyl)-2,9-bis(ethylsulfonyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaen-6-yl]phenoxy]ethyl-methylamino]ethoxy]phenyl]-13-(2-ethylhexyl)-2,9-bis(ethylsulfonyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone?

6-[2-tert-butyl-5-[2-[2-[4-tert-butyl-3-[13-(2-ethylhexyl)-2,9-bis(ethylsulfonyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaen-6-yl]phenoxy]ethyl-methylamino]ethoxy]phenyl]-13-(2-ethylhexyl)-2,9-bis(ethylsulfonyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone has a molecular weight of 1504.88 g/mol, XLogP of 12.38, 30 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-tert-butyl-5-[2-[2-[4-tert-butyl-3-[13-(2-ethylhexyl)-2,9-bis(ethylsulfonyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaen-6-yl]phenoxy]ethyl-methylamino]ethoxy]phenyl]-13-(2-ethylhexyl)-2,9-bis(ethylsulfonyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone is sourced from PubChem (CID 177387542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).