4-(6-phenanthren-9-yl-10b,10c-dihydropyren-1-yl)dibenzothiophene

C42H26S — CID 129176543

IUPAC4-(6-phenanthren-9-yl-10b,10c-dihydropyren-1-yl)dibenzothiophene
SMILESC1=CC2=C(c3cccc4c3sc3ccccc34)C=CC3=CC=C4C(c5cc6ccccc6c6ccccc56)=CC=C1C4C32
InChIInChI=1S/C42H26S/c1-2-9-28-27(8-1)24-38(30-11-4-3-10-29(28)30)32-21-17-26-18-22-34-31(20-16-25-19-23-35(32)41(26)40(25)34)36-13-7-14-37-33-12-5-6-15-39(33)43-42(36)37/h1-24,40-41H
InChIKeyVVGAQEJEYOJDQF-UHFFFAOYSA-N
MW562.74 g/mol
LogP11.38
Rot. Bonds2

About 4-(6-phenanthren-9-yl-10b,10c-dihydropyren-1-yl)dibenzothiophene

4-(6-phenanthren-9-yl-10b,10c-dihydropyren-1-yl)dibenzothiophene (PubChem CID 129176543) has the molecular formula C42H26S and a molecular weight of 562.74 g/mol. Its IUPAC name is 4-(6-phenanthren-9-yl-10b,10c-dihydropyren-1-yl)dibenzothiophene.

Molecular Properties

Compound Name4-(6-phenanthren-9-yl-10b,10c-dihydropyren-1-yl)dibenzothiophene
PubChem CID129176543
Molecular FormulaC42H26S
Molecular Weight562.74 g/mol
Exact Mass562.18
IUPAC Name4-(6-phenanthren-9-yl-10b,10c-dihydropyren-1-yl)dibenzothiophene
SMILESC1=CC2=C(c3cccc4c3sc3ccccc34)C=CC3=CC=C4C(c5cc6ccccc6c6ccccc56)=CC=C1C4C32
InChIInChI=1S/C42H26S/c1-2-9-28-27(8-1)24-38(30-11-4-3-10-29(28)30)32-21-17-26-18-22-34-31(20-16-25-19-23-35(32)41(26)40(25)34)36-13-7-14-37-33-12-5-6-15-39(33)43-42(36)37/h1-24,40-41H
InChIKeyVVGAQEJEYOJDQF-UHFFFAOYSA-N
XLogP11.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.74
LogP ≤ 511.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(3-phenanthren-9-ylphenyl)phenyl]dibenzothiophene
CID 87423549
2,4-di(dibenzothiophen-4-yl)-6-(2-phenanthren-9-ylphenyl)-1,3,5-triazine
CID 167349299
4-(3-phenanthren-9-ylphenyl)dibenzothiophene;4-[4-[3-[3-(3-phenanthren-9-ylphenyl)phenyl]phenyl]phenyl]dibenzothiophene;4-[4-[3-[3-(4-phenanthren-9-ylphenyl)phenyl]phenyl]phenyl]dibenzothiophene
CID 157203788
2-dibenzothiophen-4-yl-4-(4-naphthalen-1-ylnaphthalen-1-yl)-6-(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,5-triazine
CID 155481026
2-dibenzothiophen-4-yl-4-(3-naphthalen-1-ylphenyl)-6-(3-phenanthren-9-ylphenyl)-1,3,5-triazine
CID 155481419
2-dibenzothiophen-4-yl-4-(3-phenanthren-9-ylphenyl)-6-(4-phenanthren-9-ylphenyl)-1,3,5-triazine
CID 139441740
3-dibenzothiophen-4-yl-2-methylbenzo[g]quinoxaline
CID 159945206
2-dibenzothiophen-4-yl-4-[4-(4-phenanthren-9-ylphenyl)naphthalen-1-yl]-6-(2-phenylphenyl)-1,3,5-triazine
CID 155481329
2-dibenzothiophen-4-yl-4-(4-naphthalen-1-ylphenyl)-6-(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,5-triazine
CID 155480914
2-dibenzothiophen-4-yl-4-(2-naphthalen-1-ylnaphthalen-1-yl)-6-(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,5-triazine
CID 139441633
N-(2,3,5,6-tetradeuterio-4-dibenzothiophen-4-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)phenanthren-9-amine
CID 162481351
3-(7-dibenzofuran-3-ylpyren-2-yl)dibenzofuran;2-(6-naphtho[2,3-b][1]benzothiol-2-yl-10b,10c-dihydropyren-1-yl)naphtho[2,3-b][1]benzothiole;2-(5-naphtho[2,3-b][1]benzothiol-2-yl-3,8-diphenylpyren-1-yl)naphtho[2,3-b][1]benzothiole;2-(7-naphtho[2,3-b][1]benzothiol-2-ylpyren-2-yl)naphtho[2,3-b][1]benzothiole;8-(6-naphtho[1,2-b][1]benzothiol-9-ylpyren-1-yl)naphtho[1,2-b][1]benzothiole;8-(7-naphtho[1,2-b][1]benzothiol-8-ylpyren-2-yl)naphtho[1,2-b][1]benzothiole
CID 162017900

Frequently Asked Questions

What is the IUPAC name of 4-(6-phenanthren-9-yl-10b,10c-dihydropyren-1-yl)dibenzothiophene?
The IUPAC name of 4-(6-phenanthren-9-yl-10b,10c-dihydropyren-1-yl)dibenzothiophene (CID 129176543) is 4-(6-phenanthren-9-yl-10b,10c-dihydropyren-1-yl)dibenzothiophene.
What is the SMILES notation for 4-(6-phenanthren-9-yl-10b,10c-dihydropyren-1-yl)dibenzothiophene?
The canonical SMILES for 4-(6-phenanthren-9-yl-10b,10c-dihydropyren-1-yl)dibenzothiophene is C1=CC2=C(c3cccc4c3sc3ccccc34)C=CC3=CC=C4C(c5cc6ccccc6c6ccccc56)=CC=C1C4C32.
What is the InChIKey of 4-(6-phenanthren-9-yl-10b,10c-dihydropyren-1-yl)dibenzothiophene?
The InChIKey is VVGAQEJEYOJDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26S/c1-2-9-28-27(8-1)24-38(30-11-4-3-10-29(28)30)32-21-17-26-18-22-34-31(20-16-25-19-23-35(32)41(26)40(25)34)36-13-7-14-37-33-12-5-6-15-39(33)43-42(36)37/h1-24,40-41H.
What are the key properties of 4-(6-phenanthren-9-yl-10b,10c-dihydropyren-1-yl)dibenzothiophene?
4-(6-phenanthren-9-yl-10b,10c-dihydropyren-1-yl)dibenzothiophene has a molecular weight of 562.74 g/mol, XLogP of 11.38, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-phenanthren-9-yl-10b,10c-dihydropyren-1-yl)dibenzothiophene is sourced from PubChem (CID 129176543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).