15-bromo-3,7,7,16-tetramethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;molecular hydrogen;3,7,7,16-tetramethyl-15-(1-methylsulfonylindol-4-yl)-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),3,5,10(14),15-pentaene

C54H66BBrN10O8S2 — CID 167562419

About 15-bromo-3,7,7,16-tetramethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;molecular hydrogen;3,7,7,16-tetramethyl-15-(1-methylsulfonylindol-4-yl)-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),3,5,10(14),15-pentaene

15-bromo-3,7,7,16-tetramethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;molecular hydrogen;3,7,7,16-tetramethyl-15-(1-methylsulfonylindol-4-yl)-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),3,5,10(14),15-pentaene (PubChem CID 167562419) has the molecular formula C54H66BBrN10O8S2 and a molecular weight of 1138.03 g/mol. Its IUPAC name is 15-bromo-3,7,7,16-tetramethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;molecular hydrogen;3,7,7,16-tetramethyl-15-(1-methylsulfonylindol-4-yl)-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),3,5,10(14),15-pentaene.

Molecular Properties

• Compound Name: 15-bromo-3,7,7,16-tetramethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;molecular hydrogen;3,7,7,16-tetramethyl-15-(1-methylsulfonylindol-4-yl)-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),3,5,10(14),15-pentaene
• PubChem CID: 167562419
• Molecular Formula: C54H66BBrN10O8S2
• Molecular Weight: 1138.03 g/mol
• Exact Mass: 1136.38
• IUPAC Name: 15-bromo-3,7,7,16-tetramethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;molecular hydrogen;3,7,7,16-tetramethyl-15-(1-methylsulfonylindol-4-yl)-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),3,5,10(14),15-pentaene
• SMILES: CC1(C)OB(c2cccc3c2ccn3S(C)(=O)=O)OC1(C)C.Cc1c(-c2cccc3c2ccn3S(C)(=O)=O)c2c(c3c1-n1c(C)nnc1C(C)(C)N3)CCO2.Cc1c(Br)c2c(c3c1-n1c(C)nnc1C(C)(C)N3)CCO2.[H][H].[H][H]
• InChI: InChI=1S/C24H25N5O3S.C15H20BNO4S.C15H17BrN4O.2H2/c1-13-19(16-7-6-8-18-15(16)9-11-28(18)33(5,30)31)22-17(10-12-32-22)20-21(13)29-14(2)26-27-23(29)24(3,4)25-20;1-14(2)15(3,4)21-16(20-14)12-7-6-8-13-11(12)9-10-17(13)22(5,18)19;1-7-10(16)13-9(5-6-21-13)11-12(7)20-8(2)18-19-14(20)15(3,4)17-11;;/h6-9,11,25H,10,12H2,1-5H3;6-10H,1-5H3;17H,5-6H2,1-4H3;2*1H
• InChIKey: DVJXXGFGCBPJJX-UHFFFAOYSA-N
• XLogP: 9.39
• TPSA: 200.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 4
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1138.03
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-bromo-3,7,7,16-tetramethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;molecular hydrogen;3,7,7,16-tetramethyl-15-(1-methylsulfonylindol-4-yl)-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),3,5,10(14),15-pentaene?

The IUPAC name of 15-bromo-3,7,7,16-tetramethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;molecular hydrogen;3,7,7,16-tetramethyl-15-(1-methylsulfonylindol-4-yl)-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),3,5,10(14),15-pentaene (CID 167562419) is 15-bromo-3,7,7,16-tetramethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;molecular hydrogen;3,7,7,16-tetramethyl-15-(1-methylsulfonylindol-4-yl)-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),3,5,10(14),15-pentaene.

What is the SMILES notation for 15-bromo-3,7,7,16-tetramethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;molecular hydrogen;3,7,7,16-tetramethyl-15-(1-methylsulfonylindol-4-yl)-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),3,5,10(14),15-pentaene?

The canonical SMILES for 15-bromo-3,7,7,16-tetramethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;molecular hydrogen;3,7,7,16-tetramethyl-15-(1-methylsulfonylindol-4-yl)-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),3,5,10(14),15-pentaene is CC1(C)OB(c2cccc3c2ccn3S(C)(=O)=O)OC1(C)C.Cc1c(-c2cccc3c2ccn3S(C)(=O)=O)c2c(c3c1-n1c(C)nnc1C(C)(C)N3)CCO2.Cc1c(Br)c2c(c3c1-n1c(C)nnc1C(C)(C)N3)CCO2.[H][H].[H][H].

What is the InChIKey of 15-bromo-3,7,7,16-tetramethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;molecular hydrogen;3,7,7,16-tetramethyl-15-(1-methylsulfonylindol-4-yl)-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),3,5,10(14),15-pentaene?

The InChIKey is DVJXXGFGCBPJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3S.C15H20BNO4S.C15H17BrN4O.2H2/c1-13-19(16-7-6-8-18-15(16)9-11-28(18)33(5,30)31)22-17(10-12-32-22)20-21(13)29-14(2)26-27-23(29)24(3,4)25-20;1-14(2)15(3,4)21-16(20-14)12-7-6-8-13-11(12)9-10-17(13)22(5,18)19;1-7-10(16)13-9(5-6-21-13)11-12(7)20-8(2)18-19-14(20)15(3,4)17-11;;/h6-9,11,25H,10,12H2,1-5H3;6-10H,1-5H3;17H,5-6H2,1-4H3;2*1H.

What are the key properties of 15-bromo-3,7,7,16-tetramethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;molecular hydrogen;3,7,7,16-tetramethyl-15-(1-methylsulfonylindol-4-yl)-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),3,5,10(14),15-pentaene?

15-bromo-3,7,7,16-tetramethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;molecular hydrogen;3,7,7,16-tetramethyl-15-(1-methylsulfonylindol-4-yl)-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),3,5,10(14),15-pentaene has a molecular weight of 1138.03 g/mol, XLogP of 9.39, 4 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 15-bromo-3,7,7,16-tetramethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;molecular hydrogen;3,7,7,16-tetramethyl-15-(1-methylsulfonylindol-4-yl)-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),3,5,10(14),15-pentaene is sourced from PubChem (CID 167562419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).