3,10-dibromo-5,6,12,13-tetrahydronaphtho[1,2-b]phenanthrene;2,5-dimethyl-1,3,4-oxadiazole

C26H22Br2N2O — CID 90840939

IUPAC3,10-dibromo-5,6,12,13-tetrahydronaphtho[1,2-b]phenanthrene;2,5-dimethyl-1,3,4-oxadiazole
SMILESBrc1ccc2c(c1)CCc1cc3c(cc1-2)CCc1cc(Br)ccc1-3.Cc1nnc(C)o1
InChIInChI=1S/C22H16Br2.C4H6N2O/c23-17-5-7-19-13(9-17)1-3-15-11-22-16(12-21(15)19)4-2-14-10-18(24)6-8-20(14)22;1-3-5-6-4(2)7-3/h5-12H,1-4H2;1-2H3
InChIKeyIWSCXCCIBXXOJS-UHFFFAOYSA-N
MW538.28 g/mol
LogP7.43
Rot. Bonds

About 3,10-dibromo-5,6,12,13-tetrahydronaphtho[1,2-b]phenanthrene;2,5-dimethyl-1,3,4-oxadiazole

3,10-dibromo-5,6,12,13-tetrahydronaphtho[1,2-b]phenanthrene;2,5-dimethyl-1,3,4-oxadiazole (PubChem CID 90840939) has the molecular formula C26H22Br2N2O and a molecular weight of 538.28 g/mol. Its IUPAC name is 3,10-dibromo-5,6,12,13-tetrahydronaphtho[1,2-b]phenanthrene;2,5-dimethyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name3,10-dibromo-5,6,12,13-tetrahydronaphtho[1,2-b]phenanthrene;2,5-dimethyl-1,3,4-oxadiazole
PubChem CID90840939
Molecular FormulaC26H22Br2N2O
Molecular Weight538.28 g/mol
Exact Mass536.01
IUPAC Name3,10-dibromo-5,6,12,13-tetrahydronaphtho[1,2-b]phenanthrene;2,5-dimethyl-1,3,4-oxadiazole
SMILESBrc1ccc2c(c1)CCc1cc3c(cc1-2)CCc1cc(Br)ccc1-3.Cc1nnc(C)o1
InChIInChI=1S/C22H16Br2.C4H6N2O/c23-17-5-7-19-13(9-17)1-3-15-11-22-16(12-21(15)19)4-2-14-10-18(24)6-8-20(14)22;1-3-5-6-4(2)7-3/h5-12H,1-4H2;1-2H3
InChIKeyIWSCXCCIBXXOJS-UHFFFAOYSA-N
XLogP7.43
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.28
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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ethyl 2-(7-bromo-9,10-dihydrophenanthren-2-yl)acetate
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7-bromo-3,4-dihydro-1H-isochromene
CID 10560525
6-bromo-3,4-dihydro-2H-naphthalen-1-one;6-methyl-3,4-dihydro-2H-naphthalen-1-one
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CID 84699212

Frequently Asked Questions

What is the IUPAC name of 3,10-dibromo-5,6,12,13-tetrahydronaphtho[1,2-b]phenanthrene;2,5-dimethyl-1,3,4-oxadiazole?
The IUPAC name of 3,10-dibromo-5,6,12,13-tetrahydronaphtho[1,2-b]phenanthrene;2,5-dimethyl-1,3,4-oxadiazole (CID 90840939) is 3,10-dibromo-5,6,12,13-tetrahydronaphtho[1,2-b]phenanthrene;2,5-dimethyl-1,3,4-oxadiazole.
What is the SMILES notation for 3,10-dibromo-5,6,12,13-tetrahydronaphtho[1,2-b]phenanthrene;2,5-dimethyl-1,3,4-oxadiazole?
The canonical SMILES for 3,10-dibromo-5,6,12,13-tetrahydronaphtho[1,2-b]phenanthrene;2,5-dimethyl-1,3,4-oxadiazole is Brc1ccc2c(c1)CCc1cc3c(cc1-2)CCc1cc(Br)ccc1-3.Cc1nnc(C)o1.
What is the InChIKey of 3,10-dibromo-5,6,12,13-tetrahydronaphtho[1,2-b]phenanthrene;2,5-dimethyl-1,3,4-oxadiazole?
The InChIKey is IWSCXCCIBXXOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Br2.C4H6N2O/c23-17-5-7-19-13(9-17)1-3-15-11-22-16(12-21(15)19)4-2-14-10-18(24)6-8-20(14)22;1-3-5-6-4(2)7-3/h5-12H,1-4H2;1-2H3.
What are the key properties of 3,10-dibromo-5,6,12,13-tetrahydronaphtho[1,2-b]phenanthrene;2,5-dimethyl-1,3,4-oxadiazole?
3,10-dibromo-5,6,12,13-tetrahydronaphtho[1,2-b]phenanthrene;2,5-dimethyl-1,3,4-oxadiazole has a molecular weight of 538.28 g/mol, XLogP of 7.43, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10-dibromo-5,6,12,13-tetrahydronaphtho[1,2-b]phenanthrene;2,5-dimethyl-1,3,4-oxadiazole is sourced from PubChem (CID 90840939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).