2-bromo-5-[(2E)-6,7-dibromo-3,7,11-trimethyldodeca-2,10-dienyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one

C28H33Br3N2O4 — CID 59164318

IUPAC2-bromo-5-[(2E)-6,7-dibromo-3,7,11-trimethyldodeca-2,10-dienyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one
SMILESCC(C)=CCCC(C)(Br)C(Br)CC/C(C)=C/CN1C(=O)c2cccc(O)c2Nc2c1cc(O)c(Br)c2O
InChIInChI=1S/C28H33Br3N2O4/c1-16(2)7-6-13-28(4,31)22(29)11-10-17(3)12-14-33-19-15-21(35)23(30)26(36)25(19)32-24-18(27(33)37)8-5-9-20(24)34/h5,7-9,12,15,22,32,34-36H,6,10-11,13-14H2,1-4H3/b17-12+
InChIKeyTUIUWZAJQVLVQY-SFQUDFHCSA-N
MW701.29 g/mol
LogP8.66
Rot. Bonds9

About 2-bromo-5-[(2E)-6,7-dibromo-3,7,11-trimethyldodeca-2,10-dienyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one

2-bromo-5-[(2E)-6,7-dibromo-3,7,11-trimethyldodeca-2,10-dienyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one (PubChem CID 59164318) has the molecular formula C28H33Br3N2O4 and a molecular weight of 701.29 g/mol. Its IUPAC name is 2-bromo-5-[(2E)-6,7-dibromo-3,7,11-trimethyldodeca-2,10-dienyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name2-bromo-5-[(2E)-6,7-dibromo-3,7,11-trimethyldodeca-2,10-dienyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one
PubChem CID59164318
Molecular FormulaC28H33Br3N2O4
Molecular Weight701.29 g/mol
Exact Mass698.00
IUPAC Name2-bromo-5-[(2E)-6,7-dibromo-3,7,11-trimethyldodeca-2,10-dienyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one
SMILESCC(C)=CCCC(C)(Br)C(Br)CC/C(C)=C/CN1C(=O)c2cccc(O)c2Nc2c1cc(O)c(Br)c2O
InChIInChI=1S/C28H33Br3N2O4/c1-16(2)7-6-13-28(4,31)22(29)11-10-17(3)12-14-33-19-15-21(35)23(30)26(36)25(19)32-24-18(27(33)37)8-5-9-20(24)34/h5,7-9,12,15,22,32,34-36H,6,10-11,13-14H2,1-4H3/b17-12+
InChIKeyTUIUWZAJQVLVQY-SFQUDFHCSA-N
XLogP8.66
TPSA93.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.29
LogP ≤ 58.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(2E)-6,7-dibromo-3,7,11-trimethyldodeca-2,10-dienyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 2-bromo-5-[(2E)-6,7-dibromo-3,7,11-trimethyldodeca-2,10-dienyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one (CID 59164318) is 2-bromo-5-[(2E)-6,7-dibromo-3,7,11-trimethyldodeca-2,10-dienyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 2-bromo-5-[(2E)-6,7-dibromo-3,7,11-trimethyldodeca-2,10-dienyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 2-bromo-5-[(2E)-6,7-dibromo-3,7,11-trimethyldodeca-2,10-dienyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one is CC(C)=CCCC(C)(Br)C(Br)CC/C(C)=C/CN1C(=O)c2cccc(O)c2Nc2c1cc(O)c(Br)c2O.
What is the InChIKey of 2-bromo-5-[(2E)-6,7-dibromo-3,7,11-trimethyldodeca-2,10-dienyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one?
The InChIKey is TUIUWZAJQVLVQY-SFQUDFHCSA-N. The full InChI is InChI=1S/C28H33Br3N2O4/c1-16(2)7-6-13-28(4,31)22(29)11-10-17(3)12-14-33-19-15-21(35)23(30)26(36)25(19)32-24-18(27(33)37)8-5-9-20(24)34/h5,7-9,12,15,22,32,34-36H,6,10-11,13-14H2,1-4H3/b17-12+.
What are the key properties of 2-bromo-5-[(2E)-6,7-dibromo-3,7,11-trimethyldodeca-2,10-dienyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one?
2-bromo-5-[(2E)-6,7-dibromo-3,7,11-trimethyldodeca-2,10-dienyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one has a molecular weight of 701.29 g/mol, XLogP of 8.66, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(2E)-6,7-dibromo-3,7,11-trimethyldodeca-2,10-dienyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 59164318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).