1-[10-(7-ethylbenzo[a]anthracen-4-yl)anthracen-9-yl]dibenzofuran

C46H30O — CID 168838233

IUPAC1-[10-(7-ethylbenzo[a]anthracen-4-yl)anthracen-9-yl]dibenzofuran
SMILESCCc1c2ccccc2cc2c1ccc1c(-c3c4ccccc4c(-c4cccc5oc6ccccc6c45)c4ccccc34)cccc12
InChIInChI=1S/C46H30O/c1-2-29-30-14-4-3-13-28(30)27-41-31-20-11-21-34(33(31)26-25-32(29)41)44-35-15-5-7-17-37(35)45(38-18-8-6-16-36(38)44)40-22-12-24-43-46(40)39-19-9-10-23-42(39)47-43/h3-27H,2H2,1H3
InChIKeyXBJCFJKPOHEEAU-UHFFFAOYSA-N
MW598.75 g/mol
LogP13.25
Rot. Bonds3

About 1-[10-(7-ethylbenzo[a]anthracen-4-yl)anthracen-9-yl]dibenzofuran

1-[10-(7-ethylbenzo[a]anthracen-4-yl)anthracen-9-yl]dibenzofuran (PubChem CID 168838233) has the molecular formula C46H30O and a molecular weight of 598.75 g/mol. Its IUPAC name is 1-[10-(7-ethylbenzo[a]anthracen-4-yl)anthracen-9-yl]dibenzofuran.

Molecular Properties

Compound Name1-[10-(7-ethylbenzo[a]anthracen-4-yl)anthracen-9-yl]dibenzofuran
PubChem CID168838233
Molecular FormulaC46H30O
Molecular Weight598.75 g/mol
Exact Mass598.23
IUPAC Name1-[10-(7-ethylbenzo[a]anthracen-4-yl)anthracen-9-yl]dibenzofuran
SMILESCCc1c2ccccc2cc2c1ccc1c(-c3c4ccccc4c(-c4cccc5oc6ccccc6c45)c4ccccc34)cccc12
InChIInChI=1S/C46H30O/c1-2-29-30-14-4-3-13-28(30)27-41-31-20-11-21-34(33(31)26-25-32(29)41)44-35-15-5-7-17-37(35)45(38-18-8-6-16-36(38)44)40-22-12-24-43-46(40)39-19-9-10-23-42(39)47-43/h3-27H,2H2,1H3
InChIKeyXBJCFJKPOHEEAU-UHFFFAOYSA-N
XLogP13.25
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.75
LogP ≤ 513.25
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

7-ethyl-4-[10-(2-phenylphenyl)anthracen-9-yl]benzo[a]anthracene
CID 168838173
1-(10-naphthalen-1-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran
CID 122415544
1-[10-[7-[8-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphthalen-1-yl]anthracen-9-yl]dibenzofuran
CID 170448028
10-ethylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 142255982
11-(10-naphthalen-1-yl-8-naphtho[3,2-b][1]benzofuran-11-ylanthracen-1-yl)naphtho[2,3-b][1]benzofuran
CID 155334130
1-[10-(2-pyren-1-ylphenyl)anthracen-9-yl]dibenzofuran
CID 155454341
6-[4-(10-dibenzofuran-1-ylanthracen-9-yl)naphthalen-1-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene
CID 162712329
11-deuterio-15-(10-phenylanthracen-9-yl)-9,17-dioxahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(24),2(10),3,5,7,11,13,15,18,20,22-undecaene;11-[10-(7-ethylbenzo[a]anthracen-4-yl)anthracen-9-yl]-9,17-dioxahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1,3,5,7,10,12,14,16(24),18,20,22-undecaene;11-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]-9,17-dioxahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1,3,5,7,10,12,14,16(24),18,20,22-undecaene;11-phenyl-15-(10-phenylanthracen-9-yl)-9,17-dioxahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1,3,5,7,10,12,14,16(24),18,20,22-undecaene;14-phenyl-11-(10-phenylanthracen-9-yl)-9,17-dioxahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1,3,5,7,10,12,14,16(24),18,20,22-undecaene
CID 165109517
7-(4-phenylbenzo[a]anthracen-7-yl)naphtho[1,2-b][1]benzofuran
CID 177072224
2,3,4-trideuterio-1-(10-naphthalen-1-ylanthracen-9-yl)dibenzofuran
CID 157221480
1-(10-benzo[e][1]benzofuran-1-ylanthracen-9-yl)dibenzofuran
CID 174306507
9-(10-benzo[a]anthracen-4-ylanthracen-9-yl)naphtho[2,1-b][1]benzofuran
CID 135252309

Frequently Asked Questions

What is the IUPAC name of 1-[10-(7-ethylbenzo[a]anthracen-4-yl)anthracen-9-yl]dibenzofuran?
The IUPAC name of 1-[10-(7-ethylbenzo[a]anthracen-4-yl)anthracen-9-yl]dibenzofuran (CID 168838233) is 1-[10-(7-ethylbenzo[a]anthracen-4-yl)anthracen-9-yl]dibenzofuran.
What is the SMILES notation for 1-[10-(7-ethylbenzo[a]anthracen-4-yl)anthracen-9-yl]dibenzofuran?
The canonical SMILES for 1-[10-(7-ethylbenzo[a]anthracen-4-yl)anthracen-9-yl]dibenzofuran is CCc1c2ccccc2cc2c1ccc1c(-c3c4ccccc4c(-c4cccc5oc6ccccc6c45)c4ccccc34)cccc12.
What is the InChIKey of 1-[10-(7-ethylbenzo[a]anthracen-4-yl)anthracen-9-yl]dibenzofuran?
The InChIKey is XBJCFJKPOHEEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30O/c1-2-29-30-14-4-3-13-28(30)27-41-31-20-11-21-34(33(31)26-25-32(29)41)44-35-15-5-7-17-37(35)45(38-18-8-6-16-36(38)44)40-22-12-24-43-46(40)39-19-9-10-23-42(39)47-43/h3-27H,2H2,1H3.
What are the key properties of 1-[10-(7-ethylbenzo[a]anthracen-4-yl)anthracen-9-yl]dibenzofuran?
1-[10-(7-ethylbenzo[a]anthracen-4-yl)anthracen-9-yl]dibenzofuran has a molecular weight of 598.75 g/mol, XLogP of 13.25, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10-(7-ethylbenzo[a]anthracen-4-yl)anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 168838233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).