4-chloro-8-[[5,5-dimethyl-8,25,28-trioxo-27-[(2,4,5-trifluorophenyl)methyl]-2,9,21,24,26,27-hexazahexacyclo[22.2.2.115,19.02,7.04,6.023,29]nonacosa-1(26),15(29),16,18,20,22-hexaen-20-yl]methyl]-30-[(2,4,5-trifluorophenyl)methyl]-2,7,8,13,21,22,24,27,29,30-decazahexacyclo[25.2.2.115,19.03,11.06,10.021,25]dotriaconta-1(29),3(11),4,6,9,15,17,19(32),22,24-decaene-14,28,31-trione

C62H51ClF6N16O6 — CID 176945287

About 4-chloro-8-[[5,5-dimethyl-8,25,28-trioxo-27-[(2,4,5-trifluorophenyl)methyl]-2,9,21,24,26,27-hexazahexacyclo[22.2.2.115,19.02,7.04,6.023,29]nonacosa-1(26),15(29),16,18,20,22-hexaen-20-yl]methyl]-30-[(2,4,5-trifluorophenyl)methyl]-2,7,8,13,21,22,24,27,29,30-decazahexacyclo[25.2.2.115,19.03,11.06,10.021,25]dotriaconta-1(29),3(11),4,6,9,15,17,19(32),22,24-decaene-14,28,31-trione

4-chloro-8-[[5,5-dimethyl-8,25,28-trioxo-27-[(2,4,5-trifluorophenyl)methyl]-2,9,21,24,26,27-hexazahexacyclo[22.2.2.115,19.02,7.04,6.023,29]nonacosa-1(26),15(29),16,18,20,22-hexaen-20-yl]methyl]-30-[(2,4,5-trifluorophenyl)methyl]-2,7,8,13,21,22,24,27,29,30-decazahexacyclo[25.2.2.115,19.03,11.06,10.021,25]dotriaconta-1(29),3(11),4,6,9,15,17,19(32),22,24-decaene-14,28,31-trione (PubChem CID 176945287) has the molecular formula C62H51ClF6N16O6 and a molecular weight of 1265.64 g/mol. Its IUPAC name is 4-chloro-8-[[5,5-dimethyl-8,25,28-trioxo-27-[(2,4,5-trifluorophenyl)methyl]-2,9,21,24,26,27-hexazahexacyclo[22.2.2.115,19.02,7.04,6.023,29]nonacosa-1(26),15(29),16,18,20,22-hexaen-20-yl]methyl]-30-[(2,4,5-trifluorophenyl)methyl]-2,7,8,13,21,22,24,27,29,30-decazahexacyclo[25.2.2.115,19.03,11.06,10.021,25]dotriaconta-1(29),3(11),4,6,9,15,17,19(32),22,24-decaene-14,28,31-trione.

Molecular Properties

• Compound Name: 4-chloro-8-[[5,5-dimethyl-8,25,28-trioxo-27-[(2,4,5-trifluorophenyl)methyl]-2,9,21,24,26,27-hexazahexacyclo[22.2.2.115,19.02,7.04,6.023,29]nonacosa-1(26),15(29),16,18,20,22-hexaen-20-yl]methyl]-30-[(2,4,5-trifluorophenyl)methyl]-2,7,8,13,21,22,24,27,29,30-decazahexacyclo[25.2.2.115,19.03,11.06,10.021,25]dotriaconta-1(29),3(11),4,6,9,15,17,19(32),22,24-decaene-14,28,31-trione
• PubChem CID: 176945287
• Molecular Formula: C62H51ClF6N16O6
• Molecular Weight: 1265.64 g/mol
• Exact Mass: 1264.38
• IUPAC Name: 4-chloro-8-[[5,5-dimethyl-8,25,28-trioxo-27-[(2,4,5-trifluorophenyl)methyl]-2,9,21,24,26,27-hexazahexacyclo[22.2.2.115,19.02,7.04,6.023,29]nonacosa-1(26),15(29),16,18,20,22-hexaen-20-yl]methyl]-30-[(2,4,5-trifluorophenyl)methyl]-2,7,8,13,21,22,24,27,29,30-decazahexacyclo[25.2.2.115,19.03,11.06,10.021,25]dotriaconta-1(29),3(11),4,6,9,15,17,19(32),22,24-decaene-14,28,31-trione
• SMILES: CC1(C)C2CN3c4nc(=O)n(c(=O)n4Cc4cc(F)c(F)cc4F)-c4cnc(Cn5cc6c7c(c(Cl)cc6n5)Nc5nc(=O)n(c(=O)n5Cc5cc(F)c(F)cc5F)Cc5ncnn5Cc5cccc(c5)C(=O)NC7)c5cccc(c45)CCCCCNC(=O)C3C21
• InChI: InChI=1S/C62H51ClF6N16O6/c1-62(2)38-26-80-53(51(38)62)55(87)70-13-5-3-4-9-31-10-7-12-35-47(71-21-48(50(31)35)85-59(89)77-57(80)82(61(85)91)24-34-16-43(67)45(69)19-41(34)65)27-79-25-37-36-20-72-54(86)32-11-6-8-30(14-32)22-84-49(73-29-74-84)28-83-58(88)76-56(75-52(36)39(63)17-46(37)78-79)81(60(83)90)23-33-15-42(66)44(68)18-40(33)64/h6-8,10-12,14-19,21,25,29,38,51,53H,3-5,9,13,20,22-24,26-28H2,1-2H3,(H,70,87)(H,72,86)(H,75,76,88)
• InChIKey: ROFXXQJRADFCCT-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 248.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 6
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1265.64
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-8-[[5,5-dimethyl-8,25,28-trioxo-27-[(2,4,5-trifluorophenyl)methyl]-2,9,21,24,26,27-hexazahexacyclo[22.2.2.115,19.02,7.04,6.023,29]nonacosa-1(26),15(29),16,18,20,22-hexaen-20-yl]methyl]-30-[(2,4,5-trifluorophenyl)methyl]-2,7,8,13,21,22,24,27,29,30-decazahexacyclo[25.2.2.115,19.03,11.06,10.021,25]dotriaconta-1(29),3(11),4,6,9,15,17,19(32),22,24-decaene-14,28,31-trione?

The IUPAC name of 4-chloro-8-[[5,5-dimethyl-8,25,28-trioxo-27-[(2,4,5-trifluorophenyl)methyl]-2,9,21,24,26,27-hexazahexacyclo[22.2.2.115,19.02,7.04,6.023,29]nonacosa-1(26),15(29),16,18,20,22-hexaen-20-yl]methyl]-30-[(2,4,5-trifluorophenyl)methyl]-2,7,8,13,21,22,24,27,29,30-decazahexacyclo[25.2.2.115,19.03,11.06,10.021,25]dotriaconta-1(29),3(11),4,6,9,15,17,19(32),22,24-decaene-14,28,31-trione (CID 176945287) is 4-chloro-8-[[5,5-dimethyl-8,25,28-trioxo-27-[(2,4,5-trifluorophenyl)methyl]-2,9,21,24,26,27-hexazahexacyclo[22.2.2.115,19.02,7.04,6.023,29]nonacosa-1(26),15(29),16,18,20,22-hexaen-20-yl]methyl]-30-[(2,4,5-trifluorophenyl)methyl]-2,7,8,13,21,22,24,27,29,30-decazahexacyclo[25.2.2.115,19.03,11.06,10.021,25]dotriaconta-1(29),3(11),4,6,9,15,17,19(32),22,24-decaene-14,28,31-trione.

What is the SMILES notation for 4-chloro-8-[[5,5-dimethyl-8,25,28-trioxo-27-[(2,4,5-trifluorophenyl)methyl]-2,9,21,24,26,27-hexazahexacyclo[22.2.2.115,19.02,7.04,6.023,29]nonacosa-1(26),15(29),16,18,20,22-hexaen-20-yl]methyl]-30-[(2,4,5-trifluorophenyl)methyl]-2,7,8,13,21,22,24,27,29,30-decazahexacyclo[25.2.2.115,19.03,11.06,10.021,25]dotriaconta-1(29),3(11),4,6,9,15,17,19(32),22,24-decaene-14,28,31-trione?

The canonical SMILES for 4-chloro-8-[[5,5-dimethyl-8,25,28-trioxo-27-[(2,4,5-trifluorophenyl)methyl]-2,9,21,24,26,27-hexazahexacyclo[22.2.2.115,19.02,7.04,6.023,29]nonacosa-1(26),15(29),16,18,20,22-hexaen-20-yl]methyl]-30-[(2,4,5-trifluorophenyl)methyl]-2,7,8,13,21,22,24,27,29,30-decazahexacyclo[25.2.2.115,19.03,11.06,10.021,25]dotriaconta-1(29),3(11),4,6,9,15,17,19(32),22,24-decaene-14,28,31-trione is CC1(C)C2CN3c4nc(=O)n(c(=O)n4Cc4cc(F)c(F)cc4F)-c4cnc(Cn5cc6c7c(c(Cl)cc6n5)Nc5nc(=O)n(c(=O)n5Cc5cc(F)c(F)cc5F)Cc5ncnn5Cc5cccc(c5)C(=O)NC7)c5cccc(c45)CCCCCNC(=O)C3C21.

What is the InChIKey of 4-chloro-8-[[5,5-dimethyl-8,25,28-trioxo-27-[(2,4,5-trifluorophenyl)methyl]-2,9,21,24,26,27-hexazahexacyclo[22.2.2.115,19.02,7.04,6.023,29]nonacosa-1(26),15(29),16,18,20,22-hexaen-20-yl]methyl]-30-[(2,4,5-trifluorophenyl)methyl]-2,7,8,13,21,22,24,27,29,30-decazahexacyclo[25.2.2.115,19.03,11.06,10.021,25]dotriaconta-1(29),3(11),4,6,9,15,17,19(32),22,24-decaene-14,28,31-trione?

The InChIKey is ROFXXQJRADFCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H51ClF6N16O6/c1-62(2)38-26-80-53(51(38)62)55(87)70-13-5-3-4-9-31-10-7-12-35-47(71-21-48(50(31)35)85-59(89)77-57(80)82(61(85)91)24-34-16-43(67)45(69)19-41(34)65)27-79-25-37-36-20-72-54(86)32-11-6-8-30(14-32)22-84-49(73-29-74-84)28-83-58(88)76-56(75-52(36)39(63)17-46(37)78-79)81(60(83)90)23-33-15-42(66)44(68)18-40(33)64/h6-8,10-12,14-19,21,25,29,38,51,53H,3-5,9,13,20,22-24,26-28H2,1-2H3,(H,70,87)(H,72,86)(H,75,76,88).

What are the key properties of 4-chloro-8-[[5,5-dimethyl-8,25,28-trioxo-27-[(2,4,5-trifluorophenyl)methyl]-2,9,21,24,26,27-hexazahexacyclo[22.2.2.115,19.02,7.04,6.023,29]nonacosa-1(26),15(29),16,18,20,22-hexaen-20-yl]methyl]-30-[(2,4,5-trifluorophenyl)methyl]-2,7,8,13,21,22,24,27,29,30-decazahexacyclo[25.2.2.115,19.03,11.06,10.021,25]dotriaconta-1(29),3(11),4,6,9,15,17,19(32),22,24-decaene-14,28,31-trione?

4-chloro-8-[[5,5-dimethyl-8,25,28-trioxo-27-[(2,4,5-trifluorophenyl)methyl]-2,9,21,24,26,27-hexazahexacyclo[22.2.2.115,19.02,7.04,6.023,29]nonacosa-1(26),15(29),16,18,20,22-hexaen-20-yl]methyl]-30-[(2,4,5-trifluorophenyl)methyl]-2,7,8,13,21,22,24,27,29,30-decazahexacyclo[25.2.2.115,19.03,11.06,10.021,25]dotriaconta-1(29),3(11),4,6,9,15,17,19(32),22,24-decaene-14,28,31-trione has a molecular weight of 1265.64 g/mol, XLogP of 6.62, 6 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-8-[[5,5-dimethyl-8,25,28-trioxo-27-[(2,4,5-trifluorophenyl)methyl]-2,9,21,24,26,27-hexazahexacyclo[22.2.2.115,19.02,7.04,6.023,29]nonacosa-1(26),15(29),16,18,20,22-hexaen-20-yl]methyl]-30-[(2,4,5-trifluorophenyl)methyl]-2,7,8,13,21,22,24,27,29,30-decazahexacyclo[25.2.2.115,19.03,11.06,10.021,25]dotriaconta-1(29),3(11),4,6,9,15,17,19(32),22,24-decaene-14,28,31-trione is sourced from PubChem (CID 176945287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).