8-bromo-1,2,3,4,5,6-hexadeuterionaphtho[1,2-b][1]benzofuran

C16H9BrO — CID 170653323

IUPAC8-bromo-1,2,3,4,5,6-hexadeuterionaphtho[1,2-b][1]benzofuran
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c([2H])c([2H])c1c3cc(Br)ccc3oc21
InChIInChI=1S/C16H9BrO/c17-11-6-8-15-14(9-11)13-7-5-10-3-1-2-4-12(10)16(13)18-15/h1-9H/i1D,2D,3D,4D,5D,7D
InChIKeyMIZOTUDZFPYYCT-UMCLXPAOSA-N
MW303.19 g/mol
LogP5.50
Rot. Bonds

About 8-bromo-1,2,3,4,5,6-hexadeuterionaphtho[1,2-b][1]benzofuran

8-bromo-1,2,3,4,5,6-hexadeuterionaphtho[1,2-b][1]benzofuran (PubChem CID 170653323) has the molecular formula C16H9BrO and a molecular weight of 303.19 g/mol. Its IUPAC name is 8-bromo-1,2,3,4,5,6-hexadeuterionaphtho[1,2-b][1]benzofuran.

Molecular Properties

Compound Name8-bromo-1,2,3,4,5,6-hexadeuterionaphtho[1,2-b][1]benzofuran
PubChem CID170653323
Molecular FormulaC16H9BrO
Molecular Weight303.19 g/mol
Exact Mass302.02
IUPAC Name8-bromo-1,2,3,4,5,6-hexadeuterionaphtho[1,2-b][1]benzofuran
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c([2H])c([2H])c1c3cc(Br)ccc3oc21
InChIInChI=1S/C16H9BrO/c17-11-6-8-15-14(9-11)13-7-5-10-3-1-2-4-12(10)16(13)18-15/h1-9H/i1D,2D,3D,4D,5D,7D
InChIKeyMIZOTUDZFPYYCT-UMCLXPAOSA-N
XLogP5.50
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.19
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,2,3,4,5,6,8,9-octadeuterionaphtho[1,2-b][1]benzofuran
CID 171430948
2-(1,2,3,4,5,6-hexadeuterionaphtho[1,2-b][1]benzofuran-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 176840804
1,2,3,4,5,6-hexadeuterio-8-(10-naphthalen-2-ylanthracen-9-yl)naphtho[1,2-b][1]benzofuran
CID 170653826
2-bromo-8-deuteriodibenzofuran
CID 164823115
8-bromodibenzofuran-4-ol
CID 163774283
2-(1,2,3,4,5,6,7,8,10-nonadeuterionaphtho[1,2-b][1]benzofuran-9-yl)-4-phenyl-6-(8-phenyldibenzofuran-3-yl)-1,3,5-triazine
CID 171430791
2-bromo-6-iododibenzofuran
CID 129100797
2-[3-(1,2,3,4,5,6,7,9,10-nonadeuterionaphtho[1,2-b][1]benzofuran-8-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 168730539
2-(1,2,3,4,5,6-hexadeuterionaphtho[1,2-b][1]benzofuran-7-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 176840974
1,2,3,4,5,6,7,9,10-nonadeuterio-8-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,2,3,5,6,7,8,9,10-nonadeuteriophenanthren-4-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 153473905
15,16,17,18,20,21-hexadeuterio-9-(10-naphthalen-1-ylanthracen-9-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 176840904
1,2,3,4,5,6,7,9,10-nonadeuterio-8-[1,2,3,4,5,8-hexadeuterio-10-[5,6,7,8-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)naphthalen-1-yl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 155613429

Frequently Asked Questions

What is the IUPAC name of 8-bromo-1,2,3,4,5,6-hexadeuterionaphtho[1,2-b][1]benzofuran?
The IUPAC name of 8-bromo-1,2,3,4,5,6-hexadeuterionaphtho[1,2-b][1]benzofuran (CID 170653323) is 8-bromo-1,2,3,4,5,6-hexadeuterionaphtho[1,2-b][1]benzofuran.
What is the SMILES notation for 8-bromo-1,2,3,4,5,6-hexadeuterionaphtho[1,2-b][1]benzofuran?
The canonical SMILES for 8-bromo-1,2,3,4,5,6-hexadeuterionaphtho[1,2-b][1]benzofuran is [2H]c1c([2H])c([2H])c2c(c1[2H])c([2H])c([2H])c1c3cc(Br)ccc3oc21.
What is the InChIKey of 8-bromo-1,2,3,4,5,6-hexadeuterionaphtho[1,2-b][1]benzofuran?
The InChIKey is MIZOTUDZFPYYCT-UMCLXPAOSA-N. The full InChI is InChI=1S/C16H9BrO/c17-11-6-8-15-14(9-11)13-7-5-10-3-1-2-4-12(10)16(13)18-15/h1-9H/i1D,2D,3D,4D,5D,7D.
What are the key properties of 8-bromo-1,2,3,4,5,6-hexadeuterionaphtho[1,2-b][1]benzofuran?
8-bromo-1,2,3,4,5,6-hexadeuterionaphtho[1,2-b][1]benzofuran has a molecular weight of 303.19 g/mol, XLogP of 5.50, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1,2,3,4,5,6-hexadeuterionaphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 170653323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).