3,7,9-tribromo-8-[(1R)-1,3-dihydroxypropoxy]-6,6-dimethyl-5H-benzo[b]carbazol-11-one

C21H18Br3NO4 — CID 135202953

IUPAC3,7,9-tribromo-8-[(1R)-1,3-dihydroxypropoxy]-6,6-dimethyl-5H-benzo[b]carbazol-11-one
SMILESCC1(C)c2[nH]c3cc(Br)ccc3c2C(=O)c2cc(Br)c(O[C@@H](O)CCO)c(Br)c21
InChIInChI=1S/C21H18Br3NO4/c1-21(2)16-11(8-12(23)19(17(16)24)29-14(27)5-6-26)18(28)15-10-4-3-9(22)7-13(10)25-20(15)21/h3-4,7-8,14,25-27H,5-6H2,1-2H3/t14-/m1/s1
InChIKeyMIDVKUXMEOXAQA-CQSZACIVSA-N
MW588.09 g/mol
LogP5.41
Rot. Bonds4

About 3,7,9-tribromo-8-[(1R)-1,3-dihydroxypropoxy]-6,6-dimethyl-5H-benzo[b]carbazol-11-one

3,7,9-tribromo-8-[(1R)-1,3-dihydroxypropoxy]-6,6-dimethyl-5H-benzo[b]carbazol-11-one (PubChem CID 135202953) has the molecular formula C21H18Br3NO4 and a molecular weight of 588.09 g/mol. Its IUPAC name is 3,7,9-tribromo-8-[(1R)-1,3-dihydroxypropoxy]-6,6-dimethyl-5H-benzo[b]carbazol-11-one.

Molecular Properties

Compound Name3,7,9-tribromo-8-[(1R)-1,3-dihydroxypropoxy]-6,6-dimethyl-5H-benzo[b]carbazol-11-one
PubChem CID135202953
Molecular FormulaC21H18Br3NO4
Molecular Weight588.09 g/mol
Exact Mass584.88
IUPAC Name3,7,9-tribromo-8-[(1R)-1,3-dihydroxypropoxy]-6,6-dimethyl-5H-benzo[b]carbazol-11-one
SMILESCC1(C)c2[nH]c3cc(Br)ccc3c2C(=O)c2cc(Br)c(O[C@@H](O)CCO)c(Br)c21
InChIInChI=1S/C21H18Br3NO4/c1-21(2)16-11(8-12(23)19(17(16)24)29-14(27)5-6-26)18(28)15-10-4-3-9(22)7-13(10)25-20(15)21/h3-4,7-8,14,25-27H,5-6H2,1-2H3/t14-/m1/s1
InChIKeyMIDVKUXMEOXAQA-CQSZACIVSA-N
XLogP5.41
TPSA82.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.09
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,7,9-tribromo-8-[(1R)-1,3-dihydroxypropoxy]-6,6-dimethyl-5H-benzo[b]carbazol-11-one?
The IUPAC name of 3,7,9-tribromo-8-[(1R)-1,3-dihydroxypropoxy]-6,6-dimethyl-5H-benzo[b]carbazol-11-one (CID 135202953) is 3,7,9-tribromo-8-[(1R)-1,3-dihydroxypropoxy]-6,6-dimethyl-5H-benzo[b]carbazol-11-one.
What is the SMILES notation for 3,7,9-tribromo-8-[(1R)-1,3-dihydroxypropoxy]-6,6-dimethyl-5H-benzo[b]carbazol-11-one?
The canonical SMILES for 3,7,9-tribromo-8-[(1R)-1,3-dihydroxypropoxy]-6,6-dimethyl-5H-benzo[b]carbazol-11-one is CC1(C)c2[nH]c3cc(Br)ccc3c2C(=O)c2cc(Br)c(O[C@@H](O)CCO)c(Br)c21.
What is the InChIKey of 3,7,9-tribromo-8-[(1R)-1,3-dihydroxypropoxy]-6,6-dimethyl-5H-benzo[b]carbazol-11-one?
The InChIKey is MIDVKUXMEOXAQA-CQSZACIVSA-N. The full InChI is InChI=1S/C21H18Br3NO4/c1-21(2)16-11(8-12(23)19(17(16)24)29-14(27)5-6-26)18(28)15-10-4-3-9(22)7-13(10)25-20(15)21/h3-4,7-8,14,25-27H,5-6H2,1-2H3/t14-/m1/s1.
What are the key properties of 3,7,9-tribromo-8-[(1R)-1,3-dihydroxypropoxy]-6,6-dimethyl-5H-benzo[b]carbazol-11-one?
3,7,9-tribromo-8-[(1R)-1,3-dihydroxypropoxy]-6,6-dimethyl-5H-benzo[b]carbazol-11-one has a molecular weight of 588.09 g/mol, XLogP of 5.41, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,9-tribromo-8-[(1R)-1,3-dihydroxypropoxy]-6,6-dimethyl-5H-benzo[b]carbazol-11-one is sourced from PubChem (CID 135202953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).