3-[5-(10-phenylanthracen-9-yl)naphthalen-1-yl]dibenzothiophene

C42H26S — CID 118516709

IUPAC3-[5-(10-phenylanthracen-9-yl)naphthalen-1-yl]dibenzothiophene
SMILESc1ccc(-c2c3ccccc3c(-c3cccc4c(-c5ccc6c(c5)sc5ccccc56)cccc34)c3ccccc23)cc1
InChIInChI=1S/C42H26S/c1-2-12-27(13-3-1)41-35-15-4-6-17-37(35)42(38-18-7-5-16-36(38)41)34-22-11-20-30-29(19-10-21-31(30)34)28-24-25-33-32-14-8-9-23-39(32)43-40(33)26-28/h1-26H
InChIKeyQZESAPMIDYJNMK-UHFFFAOYSA-N
MW562.74 g/mol
LogP12.52
Rot. Bonds3

About 3-[5-(10-phenylanthracen-9-yl)naphthalen-1-yl]dibenzothiophene

3-[5-(10-phenylanthracen-9-yl)naphthalen-1-yl]dibenzothiophene (PubChem CID 118516709) has the molecular formula C42H26S and a molecular weight of 562.74 g/mol. Its IUPAC name is 3-[5-(10-phenylanthracen-9-yl)naphthalen-1-yl]dibenzothiophene.

Molecular Properties

Compound Name3-[5-(10-phenylanthracen-9-yl)naphthalen-1-yl]dibenzothiophene
PubChem CID118516709
Molecular FormulaC42H26S
Molecular Weight562.74 g/mol
Exact Mass562.18
IUPAC Name3-[5-(10-phenylanthracen-9-yl)naphthalen-1-yl]dibenzothiophene
SMILESc1ccc(-c2c3ccccc3c(-c3cccc4c(-c5ccc6c(c5)sc5ccccc56)cccc34)c3ccccc23)cc1
InChIInChI=1S/C42H26S/c1-2-12-27(13-3-1)41-35-15-4-6-17-37(35)42(38-18-7-5-16-36(38)41)34-22-11-20-30-29(19-10-21-31(30)34)28-24-25-33-32-14-8-9-23-39(32)43-40(33)26-28/h1-26H
InChIKeyQZESAPMIDYJNMK-UHFFFAOYSA-N
XLogP12.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.74
LogP ≤ 512.52
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

7-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
CID 122426841
3-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]dibenzothiophene
CID 146350658
3-[10-(10-dibenzothiophen-3-ylanthracen-9-yl)anthracen-9-yl]dibenzothiophene
CID 89273646
3-(2-methyl-3-phenylphenyl)dibenzothiophene
CID 146397483
17-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
CID 122425970
3-[10-(2-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzothiophene;3-(10-phenylanthracen-9-yl)dibenzothiophene;3-[10-(2-phenylphenyl)anthracen-9-yl]dibenzothiophene;3-[10-(3-phenylphenyl)anthracen-9-yl]dibenzothiophene;3-[10-(4-phenylphenyl)anthracen-9-yl]dibenzothiophene
CID 158571909
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
5-[7-(10-naphthalen-1-ylanthracen-9-yl)dibenzothiophen-3-yl]naphtho[1,2-b][1]benzothiole
CID 122426213
4-[7-(10-phenylanthracen-9-yl)dibenzothiophen-3-yl]naphtho[2,1-b][1]benzofuran
CID 122425719
16-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
CID 122427479
7-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
CID 122427294
6-[3-(10-phenylanthracen-9-yl)phenyl]-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 122426392

Frequently Asked Questions

What is the IUPAC name of 3-[5-(10-phenylanthracen-9-yl)naphthalen-1-yl]dibenzothiophene?
The IUPAC name of 3-[5-(10-phenylanthracen-9-yl)naphthalen-1-yl]dibenzothiophene (CID 118516709) is 3-[5-(10-phenylanthracen-9-yl)naphthalen-1-yl]dibenzothiophene.
What is the SMILES notation for 3-[5-(10-phenylanthracen-9-yl)naphthalen-1-yl]dibenzothiophene?
The canonical SMILES for 3-[5-(10-phenylanthracen-9-yl)naphthalen-1-yl]dibenzothiophene is c1ccc(-c2c3ccccc3c(-c3cccc4c(-c5ccc6c(c5)sc5ccccc56)cccc34)c3ccccc23)cc1.
What is the InChIKey of 3-[5-(10-phenylanthracen-9-yl)naphthalen-1-yl]dibenzothiophene?
The InChIKey is QZESAPMIDYJNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26S/c1-2-12-27(13-3-1)41-35-15-4-6-17-37(35)42(38-18-7-5-16-36(38)41)34-22-11-20-30-29(19-10-21-31(30)34)28-24-25-33-32-14-8-9-23-39(32)43-40(33)26-28/h1-26H.
What are the key properties of 3-[5-(10-phenylanthracen-9-yl)naphthalen-1-yl]dibenzothiophene?
3-[5-(10-phenylanthracen-9-yl)naphthalen-1-yl]dibenzothiophene has a molecular weight of 562.74 g/mol, XLogP of 12.52, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(10-phenylanthracen-9-yl)naphthalen-1-yl]dibenzothiophene is sourced from PubChem (CID 118516709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).