2-bromo-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-11-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6-dienyl]benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-11-methyl-5-[(E)-3,7,11-trimethyldodec-2-enyl]benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-11-(trideuteriomethyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one

C115H147BrN8O16 — CID 157157161

About 2-bromo-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-11-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6-dienyl]benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-11-methyl-5-[(E)-3,7,11-trimethyldodec-2-enyl]benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-11-(trideuteriomethyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one

2-bromo-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-11-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6-dienyl]benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-11-methyl-5-[(E)-3,7,11-trimethyldodec-2-enyl]benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-11-(trideuteriomethyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one (PubChem CID 157157161) has the molecular formula C115H147BrN8O16 and a molecular weight of 1980.40 g/mol. Its IUPAC name is 2-bromo-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-11-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6-dienyl]benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-11-methyl-5-[(E)-3,7,11-trimethyldodec-2-enyl]benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-11-(trideuteriomethyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

• Compound Name: 2-bromo-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-11-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6-dienyl]benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-11-methyl-5-[(E)-3,7,11-trimethyldodec-2-enyl]benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-11-(trideuteriomethyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one
• PubChem CID: 157157161
• Molecular Formula: C115H147BrN8O16
• Molecular Weight: 1980.40 g/mol
• Exact Mass: 1978.03
• IUPAC Name: 2-bromo-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-11-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6-dienyl]benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-11-methyl-5-[(E)-3,7,11-trimethyldodec-2-enyl]benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-11-(trideuteriomethyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one
• SMILES: C/C(=C\CN1C(=O)c2cccc(O)c2N(C)c2c(O)cc(O)cc21)CC/C=C(\C)CCCC(C)C.C/C(=C\CN1C(=O)c2cccc(O)c2N(C)c2c(O)cc(O)cc21)CCCC(C)CCCC(C)C.CC(C)=CCC/C(C)=C/CC/C(C)=C/CN1C(=O)c2cccc(O)c2Nc2c1cc(O)c(Br)c2O.[2H]C([2H])([2H])N1c2c(O)cccc2C(=O)N(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)c2cc(O)cc(O)c21
• InChI: InChI=1S/C29H40N2O4.C29H38N2O4.C29H36N2O4.C28H33BrN2O4/c3*1-19(2)9-6-10-20(3)11-7-12-21(4)15-16-31-24-17-22(32)18-26(34)28(24)30(5)27-23(29(31)35)13-8-14-25(27)33;1-17(2)8-5-9-18(3)10-6-11-19(4)14-15-31-21-16-23(33)24(29)27(34)26(21)30-25-20(28(31)35)12-7-13-22(25)32/h8,13-15,17-20,32-34H,6-7,9-12,16H2,1-5H3;8,11,13-15,17-19,32-34H,6-7,9-10,12,16H2,1-5H3;8-9,11,13-15,17-18,32-34H,6-7,10,12,16H2,1-5H3;7-8,10,12-14,16,30,32-34H,5-6,9,11,15H2,1-4H3/b21-15+;2*20-11+,21-15+;18-10+,19-14+/i;;5D3
• InChIKey: ALYFQPVMDKBBHD-BMPPFBROSA-N
• XLogP: 28.78
• TPSA: 345.75 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 20
• Rotatable Bonds: 36
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1980.40
LogP ≤ 5	28.78
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-11-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6-dienyl]benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-11-methyl-5-[(E)-3,7,11-trimethyldodec-2-enyl]benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-11-(trideuteriomethyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one?

The IUPAC name of 2-bromo-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-11-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6-dienyl]benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-11-methyl-5-[(E)-3,7,11-trimethyldodec-2-enyl]benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-11-(trideuteriomethyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one (CID 157157161) is 2-bromo-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-11-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6-dienyl]benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-11-methyl-5-[(E)-3,7,11-trimethyldodec-2-enyl]benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-11-(trideuteriomethyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one.

What is the SMILES notation for 2-bromo-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-11-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6-dienyl]benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-11-methyl-5-[(E)-3,7,11-trimethyldodec-2-enyl]benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-11-(trideuteriomethyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one?

The canonical SMILES for 2-bromo-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-11-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6-dienyl]benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-11-methyl-5-[(E)-3,7,11-trimethyldodec-2-enyl]benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-11-(trideuteriomethyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one is C/C(=C\CN1C(=O)c2cccc(O)c2N(C)c2c(O)cc(O)cc21)CC/C=C(\C)CCCC(C)C.C/C(=C\CN1C(=O)c2cccc(O)c2N(C)c2c(O)cc(O)cc21)CCCC(C)CCCC(C)C.CC(C)=CCC/C(C)=C/CC/C(C)=C/CN1C(=O)c2cccc(O)c2Nc2c1cc(O)c(Br)c2O.[2H]C([2H])([2H])N1c2c(O)cccc2C(=O)N(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)c2cc(O)cc(O)c21.

What is the InChIKey of 2-bromo-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-11-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6-dienyl]benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-11-methyl-5-[(E)-3,7,11-trimethyldodec-2-enyl]benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-11-(trideuteriomethyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one?

The InChIKey is ALYFQPVMDKBBHD-BMPPFBROSA-N. The full InChI is InChI=1S/C29H40N2O4.C29H38N2O4.C29H36N2O4.C28H33BrN2O4/c3*1-19(2)9-6-10-20(3)11-7-12-21(4)15-16-31-24-17-22(32)18-26(34)28(24)30(5)27-23(29(31)35)13-8-14-25(27)33;1-17(2)8-5-9-18(3)10-6-11-19(4)14-15-31-21-16-23(33)24(29)27(34)26(21)30-25-20(28(31)35)12-7-13-22(25)32/h8,13-15,17-20,32-34H,6-7,9-12,16H2,1-5H3;8,11,13-15,17-19,32-34H,6-7,9-10,12,16H2,1-5H3;8-9,11,13-15,17-18,32-34H,6-7,10,12,16H2,1-5H3;7-8,10,12-14,16,30,32-34H,5-6,9,11,15H2,1-4H3/b21-15+;2*20-11+,21-15+;18-10+,19-14+/i;;5D3;.

What are the key properties of 2-bromo-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-11-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6-dienyl]benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-11-methyl-5-[(E)-3,7,11-trimethyldodec-2-enyl]benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-11-(trideuteriomethyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one?

2-bromo-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-11-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6-dienyl]benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-11-methyl-5-[(E)-3,7,11-trimethyldodec-2-enyl]benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-11-(trideuteriomethyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one has a molecular weight of 1980.40 g/mol, XLogP of 28.78, 36 rotatable bonds, 13 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-11-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6-dienyl]benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-11-methyl-5-[(E)-3,7,11-trimethyldodec-2-enyl]benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-11-(trideuteriomethyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 157157161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).