2-butyl-6-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzothiophene

C46H34S — CID 166930500

IUPAC2-butyl-6-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzothiophene
SMILESCCCCc1ccc2sc3c(-c4c5ccccc5c(-c5cccc6ccc(-c7ccccc7)cc56)c5ccccc45)cccc3c2c1
InChIInChI=1S/C46H34S/c1-2-3-13-30-24-27-43-42(28-30)39-22-12-23-40(46(39)47-43)45-36-19-9-7-17-34(36)44(35-18-8-10-20-37(35)45)38-21-11-16-32-25-26-33(29-41(32)38)31-14-5-4-6-15-31/h4-12,14-29H,2-3,13H2,1H3
InChIKeyDZDJNSTTZIQYOZ-UHFFFAOYSA-N
MW618.85 g/mol
LogP13.86
Rot. Bonds6

About 2-butyl-6-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzothiophene

2-butyl-6-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzothiophene (PubChem CID 166930500) has the molecular formula C46H34S and a molecular weight of 618.85 g/mol. Its IUPAC name is 2-butyl-6-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzothiophene.

Molecular Properties

Compound Name2-butyl-6-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzothiophene
PubChem CID166930500
Molecular FormulaC46H34S
Molecular Weight618.85 g/mol
Exact Mass618.24
IUPAC Name2-butyl-6-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzothiophene
SMILESCCCCc1ccc2sc3c(-c4c5ccccc5c(-c5cccc6ccc(-c7ccccc7)cc56)c5ccccc45)cccc3c2c1
InChIInChI=1S/C46H34S/c1-2-3-13-30-24-27-43-42(28-30)39-22-12-23-40(46(39)47-43)45-36-19-9-7-17-34(36)44(35-18-8-10-20-37(35)45)38-21-11-16-32-25-26-33(29-41(32)38)31-14-5-4-6-15-31/h4-12,14-29H,2-3,13H2,1H3
InChIKeyDZDJNSTTZIQYOZ-UHFFFAOYSA-N
XLogP13.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.85
LogP ≤ 513.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-butyl-6-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzofuran
CID 166930342
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-[7-[3-(4-butylphenyl)phenyl]naphthalen-1-yl]anthracen-9-yl]dibenzofuran
CID 166990982
8-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
CID 122415670
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
4-(10-dibenzothiophen-4-yl-2-phenylanthracen-9-yl)dibenzothiophene
CID 58323249
18-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12,22-dithiahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene
CID 130190884
4-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole
CID 122426044
9,23-dibutyl-5,19-dithiaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6(11),7,9,13,16,18(26),20(25),21,23,27-tridecaene
CID 58426688
6-[10-[3-(4-butylphenyl)phenyl]anthracen-9-yl]-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene
CID 170093210
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
2-naphthalen-1-yl-6-(2,3,6-trideuterio-10-phenylanthracen-9-yl)dibenzothiophene
CID 162423723

Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzothiophene?
The IUPAC name of 2-butyl-6-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzothiophene (CID 166930500) is 2-butyl-6-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzothiophene.
What is the SMILES notation for 2-butyl-6-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzothiophene?
The canonical SMILES for 2-butyl-6-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzothiophene is CCCCc1ccc2sc3c(-c4c5ccccc5c(-c5cccc6ccc(-c7ccccc7)cc56)c5ccccc45)cccc3c2c1.
What is the InChIKey of 2-butyl-6-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzothiophene?
The InChIKey is DZDJNSTTZIQYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34S/c1-2-3-13-30-24-27-43-42(28-30)39-22-12-23-40(46(39)47-43)45-36-19-9-7-17-34(36)44(35-18-8-10-20-37(35)45)38-21-11-16-32-25-26-33(29-41(32)38)31-14-5-4-6-15-31/h4-12,14-29H,2-3,13H2,1H3.
What are the key properties of 2-butyl-6-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzothiophene?
2-butyl-6-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzothiophene has a molecular weight of 618.85 g/mol, XLogP of 13.86, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzothiophene is sourced from PubChem (CID 166930500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).