1-(4-methylphenyl)-8-triphenylen-2-yldibenzothiophene

C37H24S — CID 145447926

IUPAC1-(4-methylphenyl)-8-triphenylen-2-yldibenzothiophene
SMILESCc1ccc(-c2cccc3sc4ccc(-c5ccc6c7ccccc7c7ccccc7c6c5)cc4c23)cc1
InChIInChI=1S/C37H24S/c1-23-13-15-24(16-14-23)27-11-6-12-36-37(27)34-22-26(18-20-35(34)38-36)25-17-19-32-30-9-3-2-7-28(30)29-8-4-5-10-31(29)33(32)21-25/h2-22H,1H3
InChIKeyCGRDHYFPRXOVBJ-UHFFFAOYSA-N
MW500.67 g/mol
LogP11.16
Rot. Bonds2

About 1-(4-methylphenyl)-8-triphenylen-2-yldibenzothiophene

1-(4-methylphenyl)-8-triphenylen-2-yldibenzothiophene (PubChem CID 145447926) has the molecular formula C37H24S and a molecular weight of 500.67 g/mol. Its IUPAC name is 1-(4-methylphenyl)-8-triphenylen-2-yldibenzothiophene.

Molecular Properties

Compound Name1-(4-methylphenyl)-8-triphenylen-2-yldibenzothiophene
PubChem CID145447926
Molecular FormulaC37H24S
Molecular Weight500.67 g/mol
Exact Mass500.16
IUPAC Name1-(4-methylphenyl)-8-triphenylen-2-yldibenzothiophene
SMILESCc1ccc(-c2cccc3sc4ccc(-c5ccc6c7ccccc7c7ccccc7c6c5)cc4c23)cc1
InChIInChI=1S/C37H24S/c1-23-13-15-24(16-14-23)27-11-6-12-36-37(27)34-22-26(18-20-35(34)38-36)25-17-19-32-30-9-3-2-7-28(30)29-8-4-5-10-31(29)33(32)21-25/h2-22H,1H3
InChIKeyCGRDHYFPRXOVBJ-UHFFFAOYSA-N
XLogP11.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.67
LogP ≤ 511.16
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

1-(4-triphenylen-2-ylphenyl)dibenzothiophene
CID 118231149
2-dibenzothiophen-1-yl-4-phenyl-6-[4-(8-triphenylen-2-yldibenzothiophen-1-yl)phenyl]-1,3,5-triazine
CID 134199441
2-dibenzothiophen-3-yl-4-phenyl-6-[4-(8-triphenylen-2-yldibenzothiophen-1-yl)phenyl]-1,3,5-triazine
CID 140946712
N-[4-(3-dibenzothiophen-1-ylphenyl)phenyl]-N-[4-(4-methylphenyl)phenyl]-4-phenylaniline
CID 121261361
1-(3-methyl-4-phenylphenyl)dibenzothiophene
CID 146397546
2-dibenzothiophen-2-yl-4-phenyl-6-[4-[8-(3-phenylphenyl)dibenzothiophen-1-yl]phenyl]-1,3,5-triazine
CID 140946842
2-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene
CID 90295288
2-[3-[7-(3-dibenzothiophen-2-ylphenyl)triphenylen-2-yl]phenyl]dibenzothiophene
CID 118490703
1-phenyldibenzothiophene;hydrobromide
CID 174679709
2-phenyl-8-[7-(8-phenyldibenzothiophen-2-yl)triphenylen-2-yl]dibenzothiophene
CID 144568506
3-[5-(5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)naphthalen-1-yl]dibenzothiophene;3-[4-(5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)phenyl]dibenzothiophene;3-[4-(18-phenyl-5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaenyl)phenyl]dibenzothiophene
CID 161422968
2-[4-(8-phenanthren-9-yldibenzothiophen-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 140946720

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-8-triphenylen-2-yldibenzothiophene?
The IUPAC name of 1-(4-methylphenyl)-8-triphenylen-2-yldibenzothiophene (CID 145447926) is 1-(4-methylphenyl)-8-triphenylen-2-yldibenzothiophene.
What is the SMILES notation for 1-(4-methylphenyl)-8-triphenylen-2-yldibenzothiophene?
The canonical SMILES for 1-(4-methylphenyl)-8-triphenylen-2-yldibenzothiophene is Cc1ccc(-c2cccc3sc4ccc(-c5ccc6c7ccccc7c7ccccc7c6c5)cc4c23)cc1.
What is the InChIKey of 1-(4-methylphenyl)-8-triphenylen-2-yldibenzothiophene?
The InChIKey is CGRDHYFPRXOVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24S/c1-23-13-15-24(16-14-23)27-11-6-12-36-37(27)34-22-26(18-20-35(34)38-36)25-17-19-32-30-9-3-2-7-28(30)29-8-4-5-10-31(29)33(32)21-25/h2-22H,1H3.
What are the key properties of 1-(4-methylphenyl)-8-triphenylen-2-yldibenzothiophene?
1-(4-methylphenyl)-8-triphenylen-2-yldibenzothiophene has a molecular weight of 500.67 g/mol, XLogP of 11.16, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-8-triphenylen-2-yldibenzothiophene is sourced from PubChem (CID 145447926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).