3-[10-(1-benzothiophen-7-yl)-3-(2-phenylphenyl)anthracen-9-yl]dibenzofuran

C46H28OS — CID 177094703

IUPAC3-[10-(1-benzothiophen-7-yl)-3-(2-phenylphenyl)anthracen-9-yl]dibenzofuran
SMILESc1ccc(-c2ccccc2-c2ccc3c(-c4ccc5c(c4)oc4ccccc45)c4ccccc4c(-c4cccc5ccsc45)c3c2)cc1
InChIInChI=1S/C46H28OS/c1-2-11-29(12-3-1)33-14-4-5-15-34(33)31-21-24-39-41(27-31)45(40-19-10-13-30-25-26-48-46(30)40)38-18-7-6-17-37(38)44(39)32-22-23-36-35-16-8-9-20-42(35)47-43(36)28-32/h1-28H
InChIKeyLJCJVUOELACNNN-UHFFFAOYSA-N
MW628.80 g/mol
LogP13.78
Rot. Bonds4

About 3-[10-(1-benzothiophen-7-yl)-3-(2-phenylphenyl)anthracen-9-yl]dibenzofuran

3-[10-(1-benzothiophen-7-yl)-3-(2-phenylphenyl)anthracen-9-yl]dibenzofuran (PubChem CID 177094703) has the molecular formula C46H28OS and a molecular weight of 628.80 g/mol. Its IUPAC name is 3-[10-(1-benzothiophen-7-yl)-3-(2-phenylphenyl)anthracen-9-yl]dibenzofuran.

Molecular Properties

Compound Name3-[10-(1-benzothiophen-7-yl)-3-(2-phenylphenyl)anthracen-9-yl]dibenzofuran
PubChem CID177094703
Molecular FormulaC46H28OS
Molecular Weight628.80 g/mol
Exact Mass628.19
IUPAC Name3-[10-(1-benzothiophen-7-yl)-3-(2-phenylphenyl)anthracen-9-yl]dibenzofuran
SMILESc1ccc(-c2ccccc2-c2ccc3c(-c4ccc5c(c4)oc4ccccc45)c4ccccc4c(-c4cccc5ccsc45)c3c2)cc1
InChIInChI=1S/C46H28OS/c1-2-11-29(12-3-1)33-14-4-5-15-34(33)31-21-24-39-41(27-31)45(40-19-10-13-30-25-26-48-46(30)40)38-18-7-6-17-37(38)44(39)32-22-23-36-35-16-8-9-20-42(35)47-43(36)28-32/h1-28H
InChIKeyLJCJVUOELACNNN-UHFFFAOYSA-N
XLogP13.78
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.80
LogP ≤ 513.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-[10-(2-phenylphenyl)anthracen-9-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
CID 170654309
2-(10-dibenzofuran-2-yl-3-phenylanthracen-9-yl)-7-naphthalen-1-yldibenzofuran
CID 168795842
8-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[7,6-b][1]benzofuran
CID 176744348
2-[10-(2-dibenzofuran-3-yl-6-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 171447273
2-[2-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]dibenzofuran;2-[3-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]dibenzofuran;2-[4-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]dibenzofuran;3-[4-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]dibenzofuran
CID 163870537
2-naphthalen-1-yl-7-(10-naphthalen-1-yl-9-phenylanthracen-2-yl)dibenzofuran
CID 168795775
2-(2,10-dinaphthalen-1-ylanthracen-9-yl)dibenzofuran
CID 58322991
3-[10-[3-[3-[10-(10-dibenzofuran-3-ylanthracen-9-yl)phenanthren-3-yl]phenyl]phenyl]anthracen-9-yl]dibenzofuran
CID 170261010
2-naphthalen-1-yl-9,10-diphenylanthracene;9-naphthalen-1-yl-10-naphthalen-2-ylanthracene;9-phenanthren-9-yl-10-phenylanthracene;9-(3-phenanthren-9-ylphenyl)-10-phenylanthracene;3-[10-(2-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 165025568
2-[3-(10-naphthalen-1-yl-2-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 58322844
2-[6-dibenzofuran-2-yl-9,10-bis(3-naphthalen-1-ylphenyl)anthracen-2-yl]dibenzofuran
CID 143914037
7-(10-naphthalen-1-ylanthracen-9-yl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene
CID 122425860

Frequently Asked Questions

What is the IUPAC name of 3-[10-(1-benzothiophen-7-yl)-3-(2-phenylphenyl)anthracen-9-yl]dibenzofuran?
The IUPAC name of 3-[10-(1-benzothiophen-7-yl)-3-(2-phenylphenyl)anthracen-9-yl]dibenzofuran (CID 177094703) is 3-[10-(1-benzothiophen-7-yl)-3-(2-phenylphenyl)anthracen-9-yl]dibenzofuran.
What is the SMILES notation for 3-[10-(1-benzothiophen-7-yl)-3-(2-phenylphenyl)anthracen-9-yl]dibenzofuran?
The canonical SMILES for 3-[10-(1-benzothiophen-7-yl)-3-(2-phenylphenyl)anthracen-9-yl]dibenzofuran is c1ccc(-c2ccccc2-c2ccc3c(-c4ccc5c(c4)oc4ccccc45)c4ccccc4c(-c4cccc5ccsc45)c3c2)cc1.
What is the InChIKey of 3-[10-(1-benzothiophen-7-yl)-3-(2-phenylphenyl)anthracen-9-yl]dibenzofuran?
The InChIKey is LJCJVUOELACNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28OS/c1-2-11-29(12-3-1)33-14-4-5-15-34(33)31-21-24-39-41(27-31)45(40-19-10-13-30-25-26-48-46(30)40)38-18-7-6-17-37(38)44(39)32-22-23-36-35-16-8-9-20-42(35)47-43(36)28-32/h1-28H.
What are the key properties of 3-[10-(1-benzothiophen-7-yl)-3-(2-phenylphenyl)anthracen-9-yl]dibenzofuran?
3-[10-(1-benzothiophen-7-yl)-3-(2-phenylphenyl)anthracen-9-yl]dibenzofuran has a molecular weight of 628.80 g/mol, XLogP of 13.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[10-(1-benzothiophen-7-yl)-3-(2-phenylphenyl)anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 177094703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).