3-dibenzothiophen-1-yl-1-(10-phenanthren-9-ylanthracen-9-yl)dibenzofuran

C52H30OS — CID 167306846

IUPAC3-dibenzothiophen-1-yl-1-(10-phenanthren-9-ylanthracen-9-yl)dibenzofuran
SMILESc1ccc2c(c1)cc(-c1c3ccccc3c(-c3cc(-c4cccc5sc6ccccc6c45)cc4oc5ccccc5c34)c3ccccc13)c1ccccc12
InChIInChI=1S/C52H30OS/c1-2-15-33-31(14-1)28-43(36-17-4-3-16-35(33)36)49-37-18-5-7-20-39(37)50(40-21-8-6-19-38(40)49)44-29-32(30-46-51(44)41-22-9-11-25-45(41)53-46)34-24-13-27-48-52(34)42-23-10-12-26-47(42)54-48/h1-30H
InChIKeyKDQSOTKDJCVFPM-UHFFFAOYSA-N
MW702.88 g/mol
LogP15.57
Rot. Bonds3

About 3-dibenzothiophen-1-yl-1-(10-phenanthren-9-ylanthracen-9-yl)dibenzofuran

3-dibenzothiophen-1-yl-1-(10-phenanthren-9-ylanthracen-9-yl)dibenzofuran (PubChem CID 167306846) has the molecular formula C52H30OS and a molecular weight of 702.88 g/mol. Its IUPAC name is 3-dibenzothiophen-1-yl-1-(10-phenanthren-9-ylanthracen-9-yl)dibenzofuran.

Molecular Properties

Compound Name3-dibenzothiophen-1-yl-1-(10-phenanthren-9-ylanthracen-9-yl)dibenzofuran
PubChem CID167306846
Molecular FormulaC52H30OS
Molecular Weight702.88 g/mol
Exact Mass702.20
IUPAC Name3-dibenzothiophen-1-yl-1-(10-phenanthren-9-ylanthracen-9-yl)dibenzofuran
SMILESc1ccc2c(c1)cc(-c1c3ccccc3c(-c3cc(-c4cccc5sc6ccccc6c45)cc4oc5ccccc5c34)c3ccccc13)c1ccccc12
InChIInChI=1S/C52H30OS/c1-2-15-33-31(14-1)28-43(36-17-4-3-16-35(33)36)49-37-18-5-7-20-39(37)50(40-21-8-6-19-38(40)49)44-29-32(30-46-51(44)41-22-9-11-25-45(41)53-46)34-24-13-27-48-52(34)42-23-10-12-26-47(42)54-48/h1-30H
InChIKeyKDQSOTKDJCVFPM-UHFFFAOYSA-N
XLogP15.57
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.88
LogP ≤ 515.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

9,10-bis(4-phenylphenyl)anthracene;9-(4-naphthalen-1-ylphenyl)-10-(4-phenylphenyl)anthracene;1-[4-(10-phenanthren-9-ylanthracen-9-yl)phenyl]dibenzofuran;1-[4-(10-phenanthren-9-ylanthracen-9-yl)phenyl]dibenzothiophene;9-(2-phenylphenyl)-10-(4-phenylphenyl)anthracene;9-(3-phenylphenyl)-10-(4-phenylphenyl)anthracene
CID 164981565
1-[4-[10-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaen-6-yl)anthracen-9-yl]phenyl]dibenzofuran
CID 177265153
1-[1-(10-phenylanthracen-9-yl)dibenzofuran-3-yl]naphtho[2,3-b][1]benzofuran
CID 170249918
2-dibenzofuran-2-yl-4-(3-dibenzothiophen-1-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 170363880
3-dibenzofuran-1-yl-1-[10-(3,5-diphenylphenyl)anthracen-9-yl]dibenzofuran
CID 167306847
2-dibenzothiophen-1-yl-4-[4-(8-phenanthren-9-yldibenzofuran-1-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 134198930
1-[9,10-bis(3-phenylphenyl)anthracen-2-yl]dibenzofuran;1-[9,10-bis(4-phenylphenyl)anthracen-2-yl]dibenzofuran;1-[9,10-bis(4-phenylphenyl)anthracen-2-yl]dibenzothiophene;1-(9,10-diphenylanthracen-2-yl)dibenzofuran;1-(9,10-diphenylanthracen-2-yl)dibenzothiophene;2-naphthalen-1-yl-10-(2-phenylphenyl)-9-(4-phenylphenyl)anthracene;2-phenyl-9,10-bis(2-phenylphenyl)anthracene;1-[10-(2-phenylphenyl)-9-(3-phenylphenyl)anthracen-2-yl]dibenzofuran;1-[10-(3-phenylphenyl)-9-(4-phenylphenyl)anthracen-2-yl]dibenzofuran
CID 162247966
6-[10-(3-naphthalen-1-yldibenzofuran-1-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol
CID 167074603
1-(2-methyl-10-phenanthren-9-ylanthracen-9-yl)dibenzothiophene
CID 59195819
N-(3-dibenzothiophen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzofuran-1-amine
CID 149256598
1-dibenzofuran-1-yl-3-(3,4-diphenylphenyl)dibenzofuran;1-dibenzothiophen-1-yl-3-(2,4-diphenylphenyl)dibenzofuran;1-[3-(3,5-diphenylphenyl)dibenzothiophen-1-yl]dibenzofuran
CID 165081711
2-dibenzofuran-2-yl-4-dibenzothiophen-1-yl-6-(4-phenanthren-9-ylphenyl)-1,3,5-triazine
CID 163612201

Frequently Asked Questions

What is the IUPAC name of 3-dibenzothiophen-1-yl-1-(10-phenanthren-9-ylanthracen-9-yl)dibenzofuran?
The IUPAC name of 3-dibenzothiophen-1-yl-1-(10-phenanthren-9-ylanthracen-9-yl)dibenzofuran (CID 167306846) is 3-dibenzothiophen-1-yl-1-(10-phenanthren-9-ylanthracen-9-yl)dibenzofuran.
What is the SMILES notation for 3-dibenzothiophen-1-yl-1-(10-phenanthren-9-ylanthracen-9-yl)dibenzofuran?
The canonical SMILES for 3-dibenzothiophen-1-yl-1-(10-phenanthren-9-ylanthracen-9-yl)dibenzofuran is c1ccc2c(c1)cc(-c1c3ccccc3c(-c3cc(-c4cccc5sc6ccccc6c45)cc4oc5ccccc5c34)c3ccccc13)c1ccccc12.
What is the InChIKey of 3-dibenzothiophen-1-yl-1-(10-phenanthren-9-ylanthracen-9-yl)dibenzofuran?
The InChIKey is KDQSOTKDJCVFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30OS/c1-2-15-33-31(14-1)28-43(36-17-4-3-16-35(33)36)49-37-18-5-7-20-39(37)50(40-21-8-6-19-38(40)49)44-29-32(30-46-51(44)41-22-9-11-25-45(41)53-46)34-24-13-27-48-52(34)42-23-10-12-26-47(42)54-48/h1-30H.
What are the key properties of 3-dibenzothiophen-1-yl-1-(10-phenanthren-9-ylanthracen-9-yl)dibenzofuran?
3-dibenzothiophen-1-yl-1-(10-phenanthren-9-ylanthracen-9-yl)dibenzofuran has a molecular weight of 702.88 g/mol, XLogP of 15.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dibenzothiophen-1-yl-1-(10-phenanthren-9-ylanthracen-9-yl)dibenzofuran is sourced from PubChem (CID 167306846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).