bis(9-bromo-3-(2-bromo-1-hydroxyethyl)-6,9,10,11-tetrahydronaphtho[7,6-c]chromen-8-one);3-(2-bromo-1-hydroxyethyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one

C57H49Br5O9 — CID 159003758

IUPACbis(9-bromo-3-(2-bromo-1-hydroxyethyl)-6,9,10,11-tetrahydronaphtho[7,6-c]chromen-8-one);3-(2-bromo-1-hydroxyethyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one
SMILESO=C1CCCc2cc3c(cc21)OCc1cc(C(O)CBr)ccc1-3.O=C1c2cc3c(cc2CCC1Br)-c1ccc(C(O)CBr)cc1OC3.O=C1c2cc3c(cc2CCC1Br)-c1ccc(C(O)CBr)cc1OC3
InChIInChI=1S/2C19H16Br2O3.C19H17BrO3/c2*20-8-17(22)11-1-3-13-14-5-10-2-4-16(21)19(23)15(10)6-12(14)9-24-18(13)7-11;20-9-18(22)12-4-5-14-13(6-12)10-23-19-8-15-11(7-16(14)19)2-1-3-17(15)21/h2*1,3,5-7,16-17,22H,2,4,8-9H2;4-8,18,22H,1-3,9-10H2
InChIKeyJRQVZKMQWXUWOM-UHFFFAOYSA-N
MW1277.53 g/mol
LogP13.33
Rot. Bonds6

About bis(9-bromo-3-(2-bromo-1-hydroxyethyl)-6,9,10,11-tetrahydronaphtho[7,6-c]chromen-8-one);3-(2-bromo-1-hydroxyethyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one

bis(9-bromo-3-(2-bromo-1-hydroxyethyl)-6,9,10,11-tetrahydronaphtho[7,6-c]chromen-8-one);3-(2-bromo-1-hydroxyethyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one (PubChem CID 159003758) has the molecular formula C57H49Br5O9 and a molecular weight of 1277.53 g/mol. Its IUPAC name is bis(9-bromo-3-(2-bromo-1-hydroxyethyl)-6,9,10,11-tetrahydronaphtho[7,6-c]chromen-8-one);3-(2-bromo-1-hydroxyethyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one.

Molecular Properties

Compound Namebis(9-bromo-3-(2-bromo-1-hydroxyethyl)-6,9,10,11-tetrahydronaphtho[7,6-c]chromen-8-one);3-(2-bromo-1-hydroxyethyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one
PubChem CID159003758
Molecular FormulaC57H49Br5O9
Molecular Weight1277.53 g/mol
Exact Mass1271.93
IUPAC Namebis(9-bromo-3-(2-bromo-1-hydroxyethyl)-6,9,10,11-tetrahydronaphtho[7,6-c]chromen-8-one);3-(2-bromo-1-hydroxyethyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one
SMILESO=C1CCCc2cc3c(cc21)OCc1cc(C(O)CBr)ccc1-3.O=C1c2cc3c(cc2CCC1Br)-c1ccc(C(O)CBr)cc1OC3.O=C1c2cc3c(cc2CCC1Br)-c1ccc(C(O)CBr)cc1OC3
InChIInChI=1S/2C19H16Br2O3.C19H17BrO3/c2*20-8-17(22)11-1-3-13-14-5-10-2-4-16(21)19(23)15(10)6-12(14)9-24-18(13)7-11;20-9-18(22)12-4-5-14-13(6-12)10-23-19-8-15-11(7-16(14)19)2-1-3-17(15)21/h2*1,3,5-7,16-17,22H,2,4,8-9H2;4-8,18,22H,1-3,9-10H2
InChIKeyJRQVZKMQWXUWOM-UHFFFAOYSA-N
XLogP13.33
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001277.53
LogP ≤ 513.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze bis(9-bromo-3-(2-bromo-1-hydroxyethyl)-6,9,10,11-tetrahydronaphtho[7,6-c]chromen-8-one);3-(2-bromo-1-hydroxyethyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(9-bromo-3-(2-bromo-1-hydroxyethyl)-6,9,10,11-tetrahydronaphtho[7,6-c]chromen-8-one);3-(2-bromo-1-hydroxyethyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one?
The IUPAC name of bis(9-bromo-3-(2-bromo-1-hydroxyethyl)-6,9,10,11-tetrahydronaphtho[7,6-c]chromen-8-one);3-(2-bromo-1-hydroxyethyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one (CID 159003758) is bis(9-bromo-3-(2-bromo-1-hydroxyethyl)-6,9,10,11-tetrahydronaphtho[7,6-c]chromen-8-one);3-(2-bromo-1-hydroxyethyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one.
What is the SMILES notation for bis(9-bromo-3-(2-bromo-1-hydroxyethyl)-6,9,10,11-tetrahydronaphtho[7,6-c]chromen-8-one);3-(2-bromo-1-hydroxyethyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one?
The canonical SMILES for bis(9-bromo-3-(2-bromo-1-hydroxyethyl)-6,9,10,11-tetrahydronaphtho[7,6-c]chromen-8-one);3-(2-bromo-1-hydroxyethyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one is O=C1CCCc2cc3c(cc21)OCc1cc(C(O)CBr)ccc1-3.O=C1c2cc3c(cc2CCC1Br)-c1ccc(C(O)CBr)cc1OC3.O=C1c2cc3c(cc2CCC1Br)-c1ccc(C(O)CBr)cc1OC3.
What is the InChIKey of bis(9-bromo-3-(2-bromo-1-hydroxyethyl)-6,9,10,11-tetrahydronaphtho[7,6-c]chromen-8-one);3-(2-bromo-1-hydroxyethyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one?
The InChIKey is JRQVZKMQWXUWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H16Br2O3.C19H17BrO3/c2*20-8-17(22)11-1-3-13-14-5-10-2-4-16(21)19(23)15(10)6-12(14)9-24-18(13)7-11;20-9-18(22)12-4-5-14-13(6-12)10-23-19-8-15-11(7-16(14)19)2-1-3-17(15)21/h2*1,3,5-7,16-17,22H,2,4,8-9H2;4-8,18,22H,1-3,9-10H2.
What are the key properties of bis(9-bromo-3-(2-bromo-1-hydroxyethyl)-6,9,10,11-tetrahydronaphtho[7,6-c]chromen-8-one);3-(2-bromo-1-hydroxyethyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one?
bis(9-bromo-3-(2-bromo-1-hydroxyethyl)-6,9,10,11-tetrahydronaphtho[7,6-c]chromen-8-one);3-(2-bromo-1-hydroxyethyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one has a molecular weight of 1277.53 g/mol, XLogP of 13.33, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(9-bromo-3-(2-bromo-1-hydroxyethyl)-6,9,10,11-tetrahydronaphtho[7,6-c]chromen-8-one);3-(2-bromo-1-hydroxyethyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one is sourced from PubChem (CID 159003758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).