8-(10-bromoanthracen-9-yl)-7,9,10-trideuterionaphtho[1,2-b][1]benzofuran

C30H17BrO — CID 176840875

IUPAC8-(10-bromoanthracen-9-yl)-7,9,10-trideuterionaphtho[1,2-b][1]benzofuran
SMILES[2H]c1c(-c2c3ccccc3c(Br)c3ccccc23)c([2H])c2c(oc3c4ccccc4ccc32)c1[2H]
InChIInChI=1S/C30H17BrO/c31-29-23-11-5-3-9-21(23)28(22-10-4-6-12-24(22)29)19-14-16-27-26(17-19)25-15-13-18-7-1-2-8-20(18)30(25)32-27/h1-17H/i14D,16D,17D
InChIKeyAOBFSLLOMYHXGL-WUROKKKBSA-N
MW476.39 g/mol
LogP9.48
Rot. Bonds1

About 8-(10-bromoanthracen-9-yl)-7,9,10-trideuterionaphtho[1,2-b][1]benzofuran

8-(10-bromoanthracen-9-yl)-7,9,10-trideuterionaphtho[1,2-b][1]benzofuran (PubChem CID 176840875) has the molecular formula C30H17BrO and a molecular weight of 476.39 g/mol. Its IUPAC name is 8-(10-bromoanthracen-9-yl)-7,9,10-trideuterionaphtho[1,2-b][1]benzofuran.

Molecular Properties

Compound Name8-(10-bromoanthracen-9-yl)-7,9,10-trideuterionaphtho[1,2-b][1]benzofuran
PubChem CID176840875
Molecular FormulaC30H17BrO
Molecular Weight476.39 g/mol
Exact Mass475.07
IUPAC Name8-(10-bromoanthracen-9-yl)-7,9,10-trideuterionaphtho[1,2-b][1]benzofuran
SMILES[2H]c1c(-c2c3ccccc3c(Br)c3ccccc23)c([2H])c2c(oc3c4ccccc4ccc32)c1[2H]
InChIInChI=1S/C30H17BrO/c31-29-23-11-5-3-9-21(23)28(22-10-4-6-12-24(22)29)19-14-16-27-26(17-19)25-15-13-18-7-1-2-8-20(18)30(25)32-27/h1-17H/i14D,16D,17D
InChIKeyAOBFSLLOMYHXGL-WUROKKKBSA-N
XLogP9.48
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.39
LogP ≤ 59.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

7,9,10-trideuterio-8-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 176840791
1,2,3,4,6,7,9-heptadeuterio-8-(1,2,3,4-tetradeuterio-10-phenylanthracen-9-yl)dibenzofuran
CID 158009382
1,2,3,4,6,7,9-heptadeuterio-8-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzofuran
CID 166587422
1,2,3,4,5,6,7,9,10-nonadeuterio-8-[10-(2,3,4,5-tetradeuterio-6-phenylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 170662386
7-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 166501557
1,2,3,4,6,7,9-heptadeuterio-8-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzofuran
CID 167405471
1,2,3,4,5,6,7,9,10-nonadeuterio-8-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 170661809
1,2,3,6,7,9-hexadeuterio-8-[10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-4-phenyldibenzofuran
CID 170663767
9-(1,2,3,4,5,6,7,8-octadeuterio-10-dibenzofuran-3-ylanthracen-9-yl)naphtho[1,2-b][1]benzofuran
CID 153436552
2-[4-(10-bromo-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran
CID 177271094
7-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzofuran
CID 166501700
1,2,3,4,5,6,7,9,10-nonadeuterio-8-[10-[2,3,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-5-phenylphenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 170661702

Frequently Asked Questions

What is the IUPAC name of 8-(10-bromoanthracen-9-yl)-7,9,10-trideuterionaphtho[1,2-b][1]benzofuran?
The IUPAC name of 8-(10-bromoanthracen-9-yl)-7,9,10-trideuterionaphtho[1,2-b][1]benzofuran (CID 176840875) is 8-(10-bromoanthracen-9-yl)-7,9,10-trideuterionaphtho[1,2-b][1]benzofuran.
What is the SMILES notation for 8-(10-bromoanthracen-9-yl)-7,9,10-trideuterionaphtho[1,2-b][1]benzofuran?
The canonical SMILES for 8-(10-bromoanthracen-9-yl)-7,9,10-trideuterionaphtho[1,2-b][1]benzofuran is [2H]c1c(-c2c3ccccc3c(Br)c3ccccc23)c([2H])c2c(oc3c4ccccc4ccc32)c1[2H].
What is the InChIKey of 8-(10-bromoanthracen-9-yl)-7,9,10-trideuterionaphtho[1,2-b][1]benzofuran?
The InChIKey is AOBFSLLOMYHXGL-WUROKKKBSA-N. The full InChI is InChI=1S/C30H17BrO/c31-29-23-11-5-3-9-21(23)28(22-10-4-6-12-24(22)29)19-14-16-27-26(17-19)25-15-13-18-7-1-2-8-20(18)30(25)32-27/h1-17H/i14D,16D,17D.
What are the key properties of 8-(10-bromoanthracen-9-yl)-7,9,10-trideuterionaphtho[1,2-b][1]benzofuran?
8-(10-bromoanthracen-9-yl)-7,9,10-trideuterionaphtho[1,2-b][1]benzofuran has a molecular weight of 476.39 g/mol, XLogP of 9.48, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(10-bromoanthracen-9-yl)-7,9,10-trideuterionaphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 176840875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).