6-[3-[4-[4-[4-[4-[3-[5,7,12,14-tetraoxo-13-[3-(trifluoromethyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenoxy]phenyl]sulfonylphenyl]phenyl]sulfonylphenoxy]phenyl]-13-[3-(trifluoromethyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

C78H40F6N4O14S2 — CID 45489460

About 6-[3-[4-[4-[4-[4-[3-[5,7,12,14-tetraoxo-13-[3-(trifluoromethyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenoxy]phenyl]sulfonylphenyl]phenyl]sulfonylphenoxy]phenyl]-13-[3-(trifluoromethyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

6-[3-[4-[4-[4-[4-[3-[5,7,12,14-tetraoxo-13-[3-(trifluoromethyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenoxy]phenyl]sulfonylphenyl]phenyl]sulfonylphenoxy]phenyl]-13-[3-(trifluoromethyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (PubChem CID 45489460) has the molecular formula C78H40F6N4O14S2 and a molecular weight of 1435.31 g/mol. Its IUPAC name is 6-[3-[4-[4-[4-[4-[3-[5,7,12,14-tetraoxo-13-[3-(trifluoromethyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenoxy]phenyl]sulfonylphenyl]phenyl]sulfonylphenoxy]phenyl]-13-[3-(trifluoromethyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.

Molecular Properties

• Compound Name: 6-[3-[4-[4-[4-[4-[3-[5,7,12,14-tetraoxo-13-[3-(trifluoromethyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenoxy]phenyl]sulfonylphenyl]phenyl]sulfonylphenoxy]phenyl]-13-[3-(trifluoromethyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
• PubChem CID: 45489460
• Molecular Formula: C78H40F6N4O14S2
• Molecular Weight: 1435.31 g/mol
• Exact Mass: 1434.19
• IUPAC Name: 6-[3-[4-[4-[4-[4-[3-[5,7,12,14-tetraoxo-13-[3-(trifluoromethyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenoxy]phenyl]sulfonylphenyl]phenyl]sulfonylphenoxy]phenyl]-13-[3-(trifluoromethyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
• SMILES: O=C1c2ccc3c4c(ccc(c24)C(=O)N1c1cccc(Oc2ccc(S(=O)(=O)c4ccc(-c5ccc(S(=O)(=O)c6ccc(Oc7cccc(N8C(=O)c9ccc%10c%11c(ccc(c9%11)C8=O)C(=O)N(c8cccc(C(F)(F)F)c8)C%10=O)c7)cc6)cc5)cc4)cc2)c1)C(=O)N(c1cccc(C(F)(F)F)c1)C3=O
• InChI: InChI=1S/C78H40F6N4O14S2/c79-77(80,81)43-5-1-7-45(37-43)85-69(89)57-29-33-61-67-62(34-30-58(65(57)67)70(85)90)74(94)87(73(61)93)47-9-3-11-51(39-47)101-49-17-25-55(26-18-49)103(97,98)53-21-13-41(14-22-53)42-15-23-54(24-16-42)104(99,100)56-27-19-50(20-28-56)102-52-12-4-10-48(40-52)88-75(95)63-35-31-59-66-60(32-36-64(68(63)66)76(88)96)72(92)86(71(59)91)46-8-2-6-44(38-46)78(82,83)84/h1-40H
• InChIKey: SEKYJVIATDVDCB-UHFFFAOYSA-N
• XLogP: 16.15
• TPSA: 236.26 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1435.31
LogP ≤ 5	16.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-[4-[4-[4-[3-[5,7,12,14-tetraoxo-13-[3-(trifluoromethyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenoxy]phenyl]sulfonylphenyl]phenyl]sulfonylphenoxy]phenyl]-13-[3-(trifluoromethyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?

The IUPAC name of 6-[3-[4-[4-[4-[4-[3-[5,7,12,14-tetraoxo-13-[3-(trifluoromethyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenoxy]phenyl]sulfonylphenyl]phenyl]sulfonylphenoxy]phenyl]-13-[3-(trifluoromethyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (CID 45489460) is 6-[3-[4-[4-[4-[4-[3-[5,7,12,14-tetraoxo-13-[3-(trifluoromethyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenoxy]phenyl]sulfonylphenyl]phenyl]sulfonylphenoxy]phenyl]-13-[3-(trifluoromethyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.

What is the SMILES notation for 6-[3-[4-[4-[4-[4-[3-[5,7,12,14-tetraoxo-13-[3-(trifluoromethyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenoxy]phenyl]sulfonylphenyl]phenyl]sulfonylphenoxy]phenyl]-13-[3-(trifluoromethyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?

The canonical SMILES for 6-[3-[4-[4-[4-[4-[3-[5,7,12,14-tetraoxo-13-[3-(trifluoromethyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenoxy]phenyl]sulfonylphenyl]phenyl]sulfonylphenoxy]phenyl]-13-[3-(trifluoromethyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is O=C1c2ccc3c4c(ccc(c24)C(=O)N1c1cccc(Oc2ccc(S(=O)(=O)c4ccc(-c5ccc(S(=O)(=O)c6ccc(Oc7cccc(N8C(=O)c9ccc%10c%11c(ccc(c9%11)C8=O)C(=O)N(c8cccc(C(F)(F)F)c8)C%10=O)c7)cc6)cc5)cc4)cc2)c1)C(=O)N(c1cccc(C(F)(F)F)c1)C3=O.

What is the InChIKey of 6-[3-[4-[4-[4-[4-[3-[5,7,12,14-tetraoxo-13-[3-(trifluoromethyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenoxy]phenyl]sulfonylphenyl]phenyl]sulfonylphenoxy]phenyl]-13-[3-(trifluoromethyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?

The InChIKey is SEKYJVIATDVDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H40F6N4O14S2/c79-77(80,81)43-5-1-7-45(37-43)85-69(89)57-29-33-61-67-62(34-30-58(65(57)67)70(85)90)74(94)87(73(61)93)47-9-3-11-51(39-47)101-49-17-25-55(26-18-49)103(97,98)53-21-13-41(14-22-53)42-15-23-54(24-16-42)104(99,100)56-27-19-50(20-28-56)102-52-12-4-10-48(40-52)88-75(95)63-35-31-59-66-60(32-36-64(68(63)66)76(88)96)72(92)86(71(59)91)46-8-2-6-44(38-46)78(82,83)84/h1-40H.

What are the key properties of 6-[3-[4-[4-[4-[4-[3-[5,7,12,14-tetraoxo-13-[3-(trifluoromethyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenoxy]phenyl]sulfonylphenyl]phenyl]sulfonylphenoxy]phenyl]-13-[3-(trifluoromethyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?

6-[3-[4-[4-[4-[4-[3-[5,7,12,14-tetraoxo-13-[3-(trifluoromethyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenoxy]phenyl]sulfonylphenyl]phenyl]sulfonylphenoxy]phenyl]-13-[3-(trifluoromethyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone has a molecular weight of 1435.31 g/mol, XLogP of 16.15, 13 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[4-[4-[4-[4-[3-[5,7,12,14-tetraoxo-13-[3-(trifluoromethyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenoxy]phenyl]sulfonylphenyl]phenyl]sulfonylphenoxy]phenyl]-13-[3-(trifluoromethyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is sourced from PubChem (CID 45489460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).