8-(4-benzo[a]anthracen-7-yl-2,3,5,6-tetradeuteriophenyl)-5-phenylnaphtho[1,2-b][1]benzofuran

C46H28O — CID 177071490

IUPAC8-(4-benzo[a]anthracen-7-yl-2,3,5,6-tetradeuteriophenyl)-5-phenylnaphtho[1,2-b][1]benzofuran
SMILES[2H]c1c([2H])c(-c2c3ccccc3cc3c2ccc2ccccc23)c([2H])c([2H])c1-c1ccc2oc3c4ccccc4c(-c4ccccc4)cc3c2c1
InChIInChI=1S/C46H28O/c1-2-10-30(11-3-1)40-28-43-42-26-33(23-25-44(42)47-46(43)39-17-9-8-16-37(39)40)29-18-20-32(21-19-29)45-36-15-7-5-13-34(36)27-41-35-14-6-4-12-31(35)22-24-38(41)45/h1-28H/i18D,19D,20D,21D
InChIKeyDHTNFBMKQAFLGM-UQKYHCRGSA-N
MW600.75 g/mol
LogP13.20
Rot. Bonds3

About 8-(4-benzo[a]anthracen-7-yl-2,3,5,6-tetradeuteriophenyl)-5-phenylnaphtho[1,2-b][1]benzofuran

8-(4-benzo[a]anthracen-7-yl-2,3,5,6-tetradeuteriophenyl)-5-phenylnaphtho[1,2-b][1]benzofuran (PubChem CID 177071490) has the molecular formula C46H28O and a molecular weight of 600.75 g/mol. Its IUPAC name is 8-(4-benzo[a]anthracen-7-yl-2,3,5,6-tetradeuteriophenyl)-5-phenylnaphtho[1,2-b][1]benzofuran.

Molecular Properties

Compound Name8-(4-benzo[a]anthracen-7-yl-2,3,5,6-tetradeuteriophenyl)-5-phenylnaphtho[1,2-b][1]benzofuran
PubChem CID177071490
Molecular FormulaC46H28O
Molecular Weight600.75 g/mol
Exact Mass600.24
IUPAC Name8-(4-benzo[a]anthracen-7-yl-2,3,5,6-tetradeuteriophenyl)-5-phenylnaphtho[1,2-b][1]benzofuran
SMILES[2H]c1c([2H])c(-c2c3ccccc3cc3c2ccc2ccccc23)c([2H])c([2H])c1-c1ccc2oc3c4ccccc4c(-c4ccccc4)cc3c2c1
InChIInChI=1S/C46H28O/c1-2-10-30(11-3-1)40-28-43-42-26-33(23-25-44(42)47-46(43)39-17-9-8-16-37(39)40)29-18-20-32(21-19-29)45-36-15-7-5-13-34(36)27-41-35-14-6-4-12-31(35)22-24-38(41)45/h1-28H/i18D,19D,20D,21D
InChIKeyDHTNFBMKQAFLGM-UQKYHCRGSA-N
XLogP13.20
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.75
LogP ≤ 513.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

8-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzofuran
CID 153473731
8-[10-(2,3,4,5-tetradeuterio-6-phenylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 170653484
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
6-methyl-8-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzofuran;8-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-2-phenylnaphtho[1,2-b][1]benzofuran;8-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-5-phenylnaphtho[1,2-b][1]benzofuran;8-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-6-phenylnaphtho[1,2-b][1]benzofuran
CID 160629605
8-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-2-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran;8-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-9-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran;8-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2-phenylphenyl)anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzofuran;8-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenylphenyl)anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzofuran;8-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzofuran
CID 160844269
7-[4-(10-phenylanthracen-9-yl)phenyl]-3,14-dioxahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4(9),5,7,11,15(24),16,18,20,22-undecaene
CID 130190112
2-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenanthren-3-yl]dibenzofuran
CID 165005404
8-(4-phenylnaphthalen-1-yl)naphtho[1,2-b][1]benzofuran
CID 170374689
8-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzofuran;8-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran;8-[10-(4-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran;8-[4-[10-(4-phenylphenyl)anthracen-9-yl]naphthalen-1-yl]naphtho[1,2-b][1]benzofuran
CID 161186579
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
5-[10-(4-phenanthren-9-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 134487627
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

Frequently Asked Questions

What is the IUPAC name of 8-(4-benzo[a]anthracen-7-yl-2,3,5,6-tetradeuteriophenyl)-5-phenylnaphtho[1,2-b][1]benzofuran?
The IUPAC name of 8-(4-benzo[a]anthracen-7-yl-2,3,5,6-tetradeuteriophenyl)-5-phenylnaphtho[1,2-b][1]benzofuran (CID 177071490) is 8-(4-benzo[a]anthracen-7-yl-2,3,5,6-tetradeuteriophenyl)-5-phenylnaphtho[1,2-b][1]benzofuran.
What is the SMILES notation for 8-(4-benzo[a]anthracen-7-yl-2,3,5,6-tetradeuteriophenyl)-5-phenylnaphtho[1,2-b][1]benzofuran?
The canonical SMILES for 8-(4-benzo[a]anthracen-7-yl-2,3,5,6-tetradeuteriophenyl)-5-phenylnaphtho[1,2-b][1]benzofuran is [2H]c1c([2H])c(-c2c3ccccc3cc3c2ccc2ccccc23)c([2H])c([2H])c1-c1ccc2oc3c4ccccc4c(-c4ccccc4)cc3c2c1.
What is the InChIKey of 8-(4-benzo[a]anthracen-7-yl-2,3,5,6-tetradeuteriophenyl)-5-phenylnaphtho[1,2-b][1]benzofuran?
The InChIKey is DHTNFBMKQAFLGM-UQKYHCRGSA-N. The full InChI is InChI=1S/C46H28O/c1-2-10-30(11-3-1)40-28-43-42-26-33(23-25-44(42)47-46(43)39-17-9-8-16-37(39)40)29-18-20-32(21-19-29)45-36-15-7-5-13-34(36)27-41-35-14-6-4-12-31(35)22-24-38(41)45/h1-28H/i18D,19D,20D,21D.
What are the key properties of 8-(4-benzo[a]anthracen-7-yl-2,3,5,6-tetradeuteriophenyl)-5-phenylnaphtho[1,2-b][1]benzofuran?
8-(4-benzo[a]anthracen-7-yl-2,3,5,6-tetradeuteriophenyl)-5-phenylnaphtho[1,2-b][1]benzofuran has a molecular weight of 600.75 g/mol, XLogP of 13.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-benzo[a]anthracen-7-yl-2,3,5,6-tetradeuteriophenyl)-5-phenylnaphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 177071490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).