2-[4-(10-bromo-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran

C36H21BrO — CID 177271094

IUPAC2-[4-(10-bromo-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran
SMILES[2H]c1c([2H])c([2H])c2c(-c3ccc(-c4ccc5ccc6c7ccccc7oc6c5c4)cc3)c3c([2H])c([2H])c([2H])c([2H])c3c(Br)c2c1[2H]
InChIInChI=1S/C36H21BrO/c37-35-29-10-3-1-8-27(29)34(28-9-2-4-11-30(28)35)24-16-13-22(14-17-24)25-18-15-23-19-20-31-26-7-5-6-12-33(26)38-36(31)32(23)21-25/h1-21H/i1D,2D,3D,4D,8D,9D,10D,11D
InChIKeyCFOIHRJRCLBZPT-IWVZRDHKSA-N
MW557.52 g/mol
LogP11.14
Rot. Bonds2

About 2-[4-(10-bromo-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran

2-[4-(10-bromo-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran (PubChem CID 177271094) has the molecular formula C36H21BrO and a molecular weight of 557.52 g/mol. Its IUPAC name is 2-[4-(10-bromo-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran.

Molecular Properties

Compound Name2-[4-(10-bromo-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran
PubChem CID177271094
Molecular FormulaC36H21BrO
Molecular Weight557.52 g/mol
Exact Mass556.13
IUPAC Name2-[4-(10-bromo-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran
SMILES[2H]c1c([2H])c([2H])c2c(-c3ccc(-c4ccc5ccc6c7ccccc7oc6c5c4)cc3)c3c([2H])c([2H])c([2H])c([2H])c3c(Br)c2c1[2H]
InChIInChI=1S/C36H21BrO/c37-35-29-10-3-1-8-27(29)34(28-9-2-4-11-30(28)35)24-16-13-22(14-17-24)25-18-15-23-19-20-31-26-7-5-6-12-33(26)38-36(31)32(23)21-25/h1-21H/i1D,2D,3D,4D,8D,9D,10D,11D
InChIKeyCFOIHRJRCLBZPT-IWVZRDHKSA-N
XLogP11.14
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.52
LogP ≤ 511.14
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

8-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-2-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran
CID 153473773
8-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 153473799
9-(1,2,3,4,5,6,7,8-octadeuterio-10-dibenzofuran-3-ylanthracen-9-yl)naphtho[1,2-b][1]benzofuran
CID 153436552
8-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzofuran
CID 153473731
7-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
CID 176751785
9-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 153436430
9-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphtho[2,1-b][1]benzofuran-9-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran
CID 153436628
8-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)naphtho[1,2-b][1]benzofuran
CID 153473447
8-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)naphtho[1,2-b][1]benzofuran
CID 153473930
9-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 170653982
7-[4-(10-phenylanthracen-9-yl)phenyl]-3,15-dioxahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20,23-undecaene
CID 130212470
2-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenylphenyl)anthracen-9-yl]phenyl]dibenzofuran
CID 153474857

Frequently Asked Questions

What is the IUPAC name of 2-[4-(10-bromo-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran?
The IUPAC name of 2-[4-(10-bromo-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran (CID 177271094) is 2-[4-(10-bromo-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran.
What is the SMILES notation for 2-[4-(10-bromo-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran?
The canonical SMILES for 2-[4-(10-bromo-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran is [2H]c1c([2H])c([2H])c2c(-c3ccc(-c4ccc5ccc6c7ccccc7oc6c5c4)cc3)c3c([2H])c([2H])c([2H])c([2H])c3c(Br)c2c1[2H].
What is the InChIKey of 2-[4-(10-bromo-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran?
The InChIKey is CFOIHRJRCLBZPT-IWVZRDHKSA-N. The full InChI is InChI=1S/C36H21BrO/c37-35-29-10-3-1-8-27(29)34(28-9-2-4-11-30(28)35)24-16-13-22(14-17-24)25-18-15-23-19-20-31-26-7-5-6-12-33(26)38-36(31)32(23)21-25/h1-21H/i1D,2D,3D,4D,8D,9D,10D,11D.
What are the key properties of 2-[4-(10-bromo-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran?
2-[4-(10-bromo-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran has a molecular weight of 557.52 g/mol, XLogP of 11.14, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(10-bromo-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 177271094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).