6-[10-[(2E,4Z)-hepta-2,4,6-trien-3-yl]anthracen-9-yl]-2-(10-phenylanthracen-9-yl)dibenzothiophene

C53H36S — CID 166706169

IUPAC6-[10-[(2E,4Z)-hepta-2,4,6-trien-3-yl]anthracen-9-yl]-2-(10-phenylanthracen-9-yl)dibenzothiophene
SMILESC=C/C=C\C(=C/C)c1c2ccccc2c(-c2cccc3c2sc2ccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)cc23)c2ccccc12
InChIInChI=1S/C53H36S/c1-3-5-18-34(4-2)49-41-25-13-15-27-43(41)52(44-28-16-14-26-42(44)49)46-30-17-29-45-47-33-36(31-32-48(47)54-53(45)46)51-39-23-11-9-21-37(39)50(35-19-7-6-8-20-35)38-22-10-12-24-40(38)51/h3-33H,1H2,2H3/b18-5-,34-4+
InChIKeyVBWPSLWEWXFHSO-VJGRFANNSA-N
MW704.94 g/mol
LogP15.81
Rot. Bonds6

About 6-[10-[(2E,4Z)-hepta-2,4,6-trien-3-yl]anthracen-9-yl]-2-(10-phenylanthracen-9-yl)dibenzothiophene

6-[10-[(2E,4Z)-hepta-2,4,6-trien-3-yl]anthracen-9-yl]-2-(10-phenylanthracen-9-yl)dibenzothiophene (PubChem CID 166706169) has the molecular formula C53H36S and a molecular weight of 704.94 g/mol. Its IUPAC name is 6-[10-[(2E,4Z)-hepta-2,4,6-trien-3-yl]anthracen-9-yl]-2-(10-phenylanthracen-9-yl)dibenzothiophene.

Molecular Properties

Compound Name6-[10-[(2E,4Z)-hepta-2,4,6-trien-3-yl]anthracen-9-yl]-2-(10-phenylanthracen-9-yl)dibenzothiophene
PubChem CID166706169
Molecular FormulaC53H36S
Molecular Weight704.94 g/mol
Exact Mass704.25
IUPAC Name6-[10-[(2E,4Z)-hepta-2,4,6-trien-3-yl]anthracen-9-yl]-2-(10-phenylanthracen-9-yl)dibenzothiophene
SMILESC=C/C=C\C(=C/C)c1c2ccccc2c(-c2cccc3c2sc2ccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)cc23)c2ccccc12
InChIInChI=1S/C53H36S/c1-3-5-18-34(4-2)49-41-25-13-15-27-43(41)52(44-28-16-14-26-42(44)49)46-30-17-29-45-47-33-36(31-32-48(47)54-53(45)46)51-39-23-11-9-21-37(39)50(35-19-7-6-8-20-35)38-22-10-12-24-40(38)51/h3-33H,1H2,2H3/b18-5-,34-4+
InChIKeyVBWPSLWEWXFHSO-VJGRFANNSA-N
XLogP15.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.94
LogP ≤ 515.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-[4-dibenzothiophen-2-yl-3-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]naphthalen-1-yl]-2-(10-phenylanthracen-9-yl)dibenzothiophene
CID 166689946
4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-(4-methylphenyl)dibenzothiophene
CID 144687861
4-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole
CID 122426044
1-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzothiophene;2-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzothiophene;3-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzothiophene;4-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzothiophene
CID 163477689
1-(10-naphthalen-1-ylanthracen-9-yl)dibenzothiophene;2-(10-naphthalen-1-ylanthracen-9-yl)dibenzothiophene;3-(10-naphthalen-1-ylanthracen-9-yl)dibenzothiophene;4-(10-naphthalen-1-ylanthracen-9-yl)dibenzothiophene;4-(10-naphthalen-2-ylanthracen-9-yl)dibenzothiophene;1-[10-(4-phenylphenyl)anthracen-9-yl]dibenzothiophene;2-[10-(4-phenylphenyl)anthracen-9-yl]dibenzothiophene
CID 157305682
4-(10-dibenzothiophen-4-yl-2-phenylanthracen-9-yl)dibenzothiophene
CID 58323249
2-naphthalen-1-yl-6-(2,3,6-trideuterio-10-phenylanthracen-9-yl)dibenzothiophene
CID 162423723
2,8-bis(10-dibenzothiophen-4-ylanthracen-9-yl)dibenzofuran
CID 139572206
2-(10-naphthalen-1-ylanthracen-9-yl)dibenzothiophene;2-(10-naphthalen-2-ylanthracen-9-yl)dibenzothiophene;4-[10-(2-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzothiophene;4-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzothiophene;4-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzothiophene;2-(10-phenylanthracen-9-yl)dibenzothiophene
CID 160745128
6-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-phenyldibenzothiophene
CID 90209671
4-[3-[9-phenyl-10-(3-phenylphenyl)anthracen-2-yl]phenyl]dibenzothiophene
CID 58261875
19-[10-[(3E,5Z)-4-ethenylocta-1,3,5,7-tetraen-2-yl]anthracen-9-yl]-9,23-dithiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene
CID 130212911

Frequently Asked Questions

What is the IUPAC name of 6-[10-[(2E,4Z)-hepta-2,4,6-trien-3-yl]anthracen-9-yl]-2-(10-phenylanthracen-9-yl)dibenzothiophene?
The IUPAC name of 6-[10-[(2E,4Z)-hepta-2,4,6-trien-3-yl]anthracen-9-yl]-2-(10-phenylanthracen-9-yl)dibenzothiophene (CID 166706169) is 6-[10-[(2E,4Z)-hepta-2,4,6-trien-3-yl]anthracen-9-yl]-2-(10-phenylanthracen-9-yl)dibenzothiophene.
What is the SMILES notation for 6-[10-[(2E,4Z)-hepta-2,4,6-trien-3-yl]anthracen-9-yl]-2-(10-phenylanthracen-9-yl)dibenzothiophene?
The canonical SMILES for 6-[10-[(2E,4Z)-hepta-2,4,6-trien-3-yl]anthracen-9-yl]-2-(10-phenylanthracen-9-yl)dibenzothiophene is C=C/C=C\C(=C/C)c1c2ccccc2c(-c2cccc3c2sc2ccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)cc23)c2ccccc12.
What is the InChIKey of 6-[10-[(2E,4Z)-hepta-2,4,6-trien-3-yl]anthracen-9-yl]-2-(10-phenylanthracen-9-yl)dibenzothiophene?
The InChIKey is VBWPSLWEWXFHSO-VJGRFANNSA-N. The full InChI is InChI=1S/C53H36S/c1-3-5-18-34(4-2)49-41-25-13-15-27-43(41)52(44-28-16-14-26-42(44)49)46-30-17-29-45-47-33-36(31-32-48(47)54-53(45)46)51-39-23-11-9-21-37(39)50(35-19-7-6-8-20-35)38-22-10-12-24-40(38)51/h3-33H,1H2,2H3/b18-5-,34-4+.
What are the key properties of 6-[10-[(2E,4Z)-hepta-2,4,6-trien-3-yl]anthracen-9-yl]-2-(10-phenylanthracen-9-yl)dibenzothiophene?
6-[10-[(2E,4Z)-hepta-2,4,6-trien-3-yl]anthracen-9-yl]-2-(10-phenylanthracen-9-yl)dibenzothiophene has a molecular weight of 704.94 g/mol, XLogP of 15.81, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[10-[(2E,4Z)-hepta-2,4,6-trien-3-yl]anthracen-9-yl]-2-(10-phenylanthracen-9-yl)dibenzothiophene is sourced from PubChem (CID 166706169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).