4-[3-(9,10,11,12-tetrahydrotriphenylen-2-yl)cyclohexa-1,3-dien-1-yl]-1,9b-dihydrodibenzothiophene

C36H30S — CID 167262797

IUPAC4-[3-(9,10,11,12-tetrahydrotriphenylen-2-yl)cyclohexa-1,3-dien-1-yl]-1,9b-dihydrodibenzothiophene
SMILESC1=CC(C2=CC(c3ccc4c(c3)c3c(c5ccccc54)CCCC3)=CCC2)=C2Sc3ccccc3C2C1
InChIInChI=1S/C36H30S/c1-2-13-29-27(11-1)28-12-3-4-14-30(28)34-22-24(19-20-31(29)34)23-9-7-10-25(21-23)26-16-8-17-33-32-15-5-6-18-35(32)37-36(26)33/h1-2,5-6,8-9,11,13,15-16,18-22,33H,3-4,7,10,12,14,17H2
InChIKeyRCQSPFAFXSDIOI-UHFFFAOYSA-N
MW494.70 g/mol
LogP10.08
Rot. Bonds2

About 4-[3-(9,10,11,12-tetrahydrotriphenylen-2-yl)cyclohexa-1,3-dien-1-yl]-1,9b-dihydrodibenzothiophene

4-[3-(9,10,11,12-tetrahydrotriphenylen-2-yl)cyclohexa-1,3-dien-1-yl]-1,9b-dihydrodibenzothiophene (PubChem CID 167262797) has the molecular formula C36H30S and a molecular weight of 494.70 g/mol. Its IUPAC name is 4-[3-(9,10,11,12-tetrahydrotriphenylen-2-yl)cyclohexa-1,3-dien-1-yl]-1,9b-dihydrodibenzothiophene.

Molecular Properties

Compound Name4-[3-(9,10,11,12-tetrahydrotriphenylen-2-yl)cyclohexa-1,3-dien-1-yl]-1,9b-dihydrodibenzothiophene
PubChem CID167262797
Molecular FormulaC36H30S
Molecular Weight494.70 g/mol
Exact Mass494.21
IUPAC Name4-[3-(9,10,11,12-tetrahydrotriphenylen-2-yl)cyclohexa-1,3-dien-1-yl]-1,9b-dihydrodibenzothiophene
SMILESC1=CC(C2=CC(c3ccc4c(c3)c3c(c5ccccc54)CCCC3)=CCC2)=C2Sc3ccccc3C2C1
InChIInChI=1S/C36H30S/c1-2-13-29-27(11-1)28-12-3-4-14-30(28)34-22-24(19-20-31(29)34)23-9-7-10-25(21-23)26-16-8-17-33-32-15-5-6-18-35(32)37-36(26)33/h1-2,5-6,8-9,11,13,15-16,18-22,33H,3-4,7,10,12,14,17H2
InChIKeyRCQSPFAFXSDIOI-UHFFFAOYSA-N
XLogP10.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.70
LogP ≤ 510.08
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

3-(1,9b-dihydrodibenzothiophen-4-yl)-9-[4-[5-(5-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-dien-1-yl]quinazolin-2-yl]carbazole
CID 87160782
CID 147577669
CID 147577669
3-[3-[4-[4-(1,9b-dihydrodibenzothiophen-4-yl)phenyl]phenyl]phenyl]-10-(7,8-didehydronaphthalen-2-yl)-7-naphthalen-2-ylphenanthro[9,10-b]pyrazine
CID 129075751
2-(5-phenylcyclohexa-1,5-dien-1-yl)-4-(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine
CID 137397562
7-(2-triphenylen-2-ylphenyl)-11-thiatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5(10),6,8,12,14-hexaene
CID 88923796
4-[3-[2-cyclohexa-1,3-dien-1-yl-10-(3-pyridin-4-ylcyclohexa-1,3-dien-1-yl)anthracen-9-yl]phenyl]pyridine
CID 170005361
1-[5-(11,12-dihydrotriphenylen-2-yl)furan-2-yl]-9-ethyl-4,4a-dihydrocarbazole
CID 144542270
4-[5-[4-[10-(6-methylnaphthalen-2-yl)anthracen-9-yl]phenyl]cyclohexa-1,5-dien-1-yl]pyridine
CID 88554572
20-[5-(10-phenylanthracen-9-yl)cyclohexa-1,5-dien-1-yl]-9,16-dioxahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17(22),18,20-undecaene
CID 163563234
N-[4-(1,2-dihydronaphthalen-1-yl)phenyl]-4-[(Z)-3-(2-ethenylphenanthren-1-yl)prop-2-enyl]-N-(5-phenylcyclohexa-1,5-dien-1-yl)aniline
CID 170136155
9-phenyl-6-(9-phenylcarbazol-3-yl)-2-(3-phenylcyclohexa-1,3-dien-1-yl)carbazole
CID 145264899
tetracyclo[6.6.6.02,7.09,14]icosa-1,3,5,7,9,11,13-heptaene
CID 10015487

Frequently Asked Questions

What is the IUPAC name of 4-[3-(9,10,11,12-tetrahydrotriphenylen-2-yl)cyclohexa-1,3-dien-1-yl]-1,9b-dihydrodibenzothiophene?
The IUPAC name of 4-[3-(9,10,11,12-tetrahydrotriphenylen-2-yl)cyclohexa-1,3-dien-1-yl]-1,9b-dihydrodibenzothiophene (CID 167262797) is 4-[3-(9,10,11,12-tetrahydrotriphenylen-2-yl)cyclohexa-1,3-dien-1-yl]-1,9b-dihydrodibenzothiophene.
What is the SMILES notation for 4-[3-(9,10,11,12-tetrahydrotriphenylen-2-yl)cyclohexa-1,3-dien-1-yl]-1,9b-dihydrodibenzothiophene?
The canonical SMILES for 4-[3-(9,10,11,12-tetrahydrotriphenylen-2-yl)cyclohexa-1,3-dien-1-yl]-1,9b-dihydrodibenzothiophene is C1=CC(C2=CC(c3ccc4c(c3)c3c(c5ccccc54)CCCC3)=CCC2)=C2Sc3ccccc3C2C1.
What is the InChIKey of 4-[3-(9,10,11,12-tetrahydrotriphenylen-2-yl)cyclohexa-1,3-dien-1-yl]-1,9b-dihydrodibenzothiophene?
The InChIKey is RCQSPFAFXSDIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30S/c1-2-13-29-27(11-1)28-12-3-4-14-30(28)34-22-24(19-20-31(29)34)23-9-7-10-25(21-23)26-16-8-17-33-32-15-5-6-18-35(32)37-36(26)33/h1-2,5-6,8-9,11,13,15-16,18-22,33H,3-4,7,10,12,14,17H2.
What are the key properties of 4-[3-(9,10,11,12-tetrahydrotriphenylen-2-yl)cyclohexa-1,3-dien-1-yl]-1,9b-dihydrodibenzothiophene?
4-[3-(9,10,11,12-tetrahydrotriphenylen-2-yl)cyclohexa-1,3-dien-1-yl]-1,9b-dihydrodibenzothiophene has a molecular weight of 494.70 g/mol, XLogP of 10.08, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(9,10,11,12-tetrahydrotriphenylen-2-yl)cyclohexa-1,3-dien-1-yl]-1,9b-dihydrodibenzothiophene is sourced from PubChem (CID 167262797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).