6,13-bis[2,6-di(propan-2-yl)phenyl]-2,9-difluoro-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone;6,13-bis[2,6-di(propan-2-yl)phenyl]-2,10-difluoro-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone;11,14,22,26-tetrabromo-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone

C124H110Br4F4N6O12 — CID 159445510

About 6,13-bis[2,6-di(propan-2-yl)phenyl]-2,9-difluoro-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone;6,13-bis[2,6-di(propan-2-yl)phenyl]-2,10-difluoro-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone;11,14,22,26-tetrabromo-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone

6,13-bis[2,6-di(propan-2-yl)phenyl]-2,9-difluoro-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone;6,13-bis[2,6-di(propan-2-yl)phenyl]-2,10-difluoro-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone;11,14,22,26-tetrabromo-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone (PubChem CID 159445510) has the molecular formula C124H110Br4F4N6O12 and a molecular weight of 2271.88 g/mol. Its IUPAC name is 6,13-bis[2,6-di(propan-2-yl)phenyl]-2,9-difluoro-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone;6,13-bis[2,6-di(propan-2-yl)phenyl]-2,10-difluoro-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone;11,14,22,26-tetrabromo-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone.

Molecular Properties

• Compound Name: 6,13-bis[2,6-di(propan-2-yl)phenyl]-2,9-difluoro-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone;6,13-bis[2,6-di(propan-2-yl)phenyl]-2,10-difluoro-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone;11,14,22,26-tetrabromo-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone
• PubChem CID: 159445510
• Molecular Formula: C124H110Br4F4N6O12
• Molecular Weight: 2271.88 g/mol
• Exact Mass: 2266.49
• IUPAC Name: 6,13-bis[2,6-di(propan-2-yl)phenyl]-2,9-difluoro-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone;6,13-bis[2,6-di(propan-2-yl)phenyl]-2,10-difluoro-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone;11,14,22,26-tetrabromo-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone
• SMILES: CC(C)c1cccc(C(C)C)c1N1C(=O)c2cc(Br)c3c4c(Br)cc5c6c(cc(Br)c(c7c(Br)cc(c2c37)C1=O)c64)C(=O)N(c1c(C(C)C)cccc1C(C)C)C5=O.CC(C)c1cccc(C(C)C)c1N1C(=O)c2cc(F)c3c4c(c(F)cc(c24)C1=O)C(=O)N(c1c(C(C)C)cccc1C(C)C)C3=O.CC(C)c1cccc(C(C)C)c1N1C(=O)c2cc(F)c3c4c(cc(F)c(c24)C1=O)C(=O)N(c1c(C(C)C)cccc1C(C)C)C3=O
• InChI: InChI=1S/C48H38Br4N2O4.2C38H36F2N2O4/c1-19(2)23-11-9-12-24(20(3)4)43(23)53-45(55)27-15-31(49)37-39-33(51)17-29-36-30(48(58)54(47(29)57)44-25(21(5)6)13-10-14-26(44)22(7)8)18-34(52)40(42(36)39)38-32(50)16-28(46(53)56)35(27)41(37)38;1-17(2)21-11-9-12-22(18(3)4)33(21)41-35(43)25-15-28(40)32-30-26(16-27(39)31(29(25)30)37(41)45)36(44)42(38(32)46)34-23(19(5)6)13-10-14-24(34)20(7)8;1-17(2)21-11-9-12-22(18(3)4)33(21)41-35(43)25-15-27(39)30-32-29(25)26(36(41)44)16-28(40)31(32)38(46)42(37(30)45)34-23(19(5)6)13-10-14-24(34)20(7)8/h9-22H,1-8H3;2*9-20H,1-8H3
• InChIKey: LSSCYZXUBBLMTK-UHFFFAOYSA-N
• XLogP: 33.31
• TPSA: 224.28 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2271.88
LogP ≤ 5	33.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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 6,13-bis[2,6-di(propan-2-yl)phenyl]-2,9-difluoro-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone;6,13-bis[2,6-di(propan-2-yl)phenyl]-2,10-difluoro-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone;11,14,22,26-tetrabromo-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone?

The IUPAC name of 6,13-bis[2,6-di(propan-2-yl)phenyl]-2,9-difluoro-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone;6,13-bis[2,6-di(propan-2-yl)phenyl]-2,10-difluoro-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone;11,14,22,26-tetrabromo-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone (CID 159445510) is 6,13-bis[2,6-di(propan-2-yl)phenyl]-2,9-difluoro-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone;6,13-bis[2,6-di(propan-2-yl)phenyl]-2,10-difluoro-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone;11,14,22,26-tetrabromo-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone.

What is the SMILES notation for 6,13-bis[2,6-di(propan-2-yl)phenyl]-2,9-difluoro-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone;6,13-bis[2,6-di(propan-2-yl)phenyl]-2,10-difluoro-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone;11,14,22,26-tetrabromo-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone?

The canonical SMILES for 6,13-bis[2,6-di(propan-2-yl)phenyl]-2,9-difluoro-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone;6,13-bis[2,6-di(propan-2-yl)phenyl]-2,10-difluoro-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone;11,14,22,26-tetrabromo-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone is CC(C)c1cccc(C(C)C)c1N1C(=O)c2cc(Br)c3c4c(Br)cc5c6c(cc(Br)c(c7c(Br)cc(c2c37)C1=O)c64)C(=O)N(c1c(C(C)C)cccc1C(C)C)C5=O.CC(C)c1cccc(C(C)C)c1N1C(=O)c2cc(F)c3c4c(c(F)cc(c24)C1=O)C(=O)N(c1c(C(C)C)cccc1C(C)C)C3=O.CC(C)c1cccc(C(C)C)c1N1C(=O)c2cc(F)c3c4c(cc(F)c(c24)C1=O)C(=O)N(c1c(C(C)C)cccc1C(C)C)C3=O.

What is the InChIKey of 6,13-bis[2,6-di(propan-2-yl)phenyl]-2,9-difluoro-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone;6,13-bis[2,6-di(propan-2-yl)phenyl]-2,10-difluoro-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone;11,14,22,26-tetrabromo-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone?

The InChIKey is LSSCYZXUBBLMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H38Br4N2O4.2C38H36F2N2O4/c1-19(2)23-11-9-12-24(20(3)4)43(23)53-45(55)27-15-31(49)37-39-33(51)17-29-36-30(48(58)54(47(29)57)44-25(21(5)6)13-10-14-26(44)22(7)8)18-34(52)40(42(36)39)38-32(50)16-28(46(53)56)35(27)41(37)38;1-17(2)21-11-9-12-22(18(3)4)33(21)41-35(43)25-15-28(40)32-30-26(16-27(39)31(29(25)30)37(41)45)36(44)42(38(32)46)34-23(19(5)6)13-10-14-24(34)20(7)8;1-17(2)21-11-9-12-22(18(3)4)33(21)41-35(43)25-15-27(39)30-32-29(25)26(36(41)44)16-28(40)31(32)38(46)42(37(30)45)34-23(19(5)6)13-10-14-24(34)20(7)8/h9-22H,1-8H3;2*9-20H,1-8H3.

What are the key properties of 6,13-bis[2,6-di(propan-2-yl)phenyl]-2,9-difluoro-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone;6,13-bis[2,6-di(propan-2-yl)phenyl]-2,10-difluoro-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone;11,14,22,26-tetrabromo-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone?

6,13-bis[2,6-di(propan-2-yl)phenyl]-2,9-difluoro-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone;6,13-bis[2,6-di(propan-2-yl)phenyl]-2,10-difluoro-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone;11,14,22,26-tetrabromo-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone has a molecular weight of 2271.88 g/mol, XLogP of 33.31, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6,13-bis[2,6-di(propan-2-yl)phenyl]-2,9-difluoro-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone;6,13-bis[2,6-di(propan-2-yl)phenyl]-2,10-difluoro-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone;11,14,22,26-tetrabromo-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 159445510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).