3-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]dibenzothiophene

C42H26S — CID 146350658

IUPAC3-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]dibenzothiophene
SMILESc1ccc(-c2c3ccccc3c(-c3cc(-c4ccc5c(c4)sc4ccccc45)cc4ccccc34)c3ccccc23)cc1
InChIInChI=1S/C42H26S/c1-2-12-27(13-3-1)41-34-17-6-8-19-36(34)42(37-20-9-7-18-35(37)41)38-25-30(24-29-14-4-5-15-31(29)38)28-22-23-33-32-16-10-11-21-39(32)43-40(33)26-28/h1-26H
InChIKeyXGDMWXVJVQNNBR-UHFFFAOYSA-N
MW562.74 g/mol
LogP12.52
Rot. Bonds3

About 3-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]dibenzothiophene

3-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]dibenzothiophene (PubChem CID 146350658) has the molecular formula C42H26S and a molecular weight of 562.74 g/mol. Its IUPAC name is 3-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]dibenzothiophene.

Molecular Properties

Compound Name3-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]dibenzothiophene
PubChem CID146350658
Molecular FormulaC42H26S
Molecular Weight562.74 g/mol
Exact Mass562.18
IUPAC Name3-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]dibenzothiophene
SMILESc1ccc(-c2c3ccccc3c(-c3cc(-c4ccc5c(c4)sc4ccccc45)cc4ccccc34)c3ccccc23)cc1
InChIInChI=1S/C42H26S/c1-2-12-27(13-3-1)41-34-17-6-8-19-36(34)42(37-20-9-7-18-35(37)41)38-25-30(24-29-14-4-5-15-31(29)38)28-22-23-33-32-16-10-11-21-39(32)43-40(33)26-28/h1-26H
InChIKeyXGDMWXVJVQNNBR-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-[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-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;6-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]-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;6-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene;7-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene;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;17-[4-(10-phenylanthracen-9-yl)naphthalen-2-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 162201236
8-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole
CID 122425759
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-(10-phenylanthracen-9-yl)naphthalen-1-yl]dibenzothiophene
CID 118516709
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
9-[3-(4-naphthalen-2-ylphenyl)naphthalen-1-yl]-10-phenylanthracene
CID 123234809
3-(10-naphthalen-1-ylanthracen-9-yl)dibenzothiophene;3-(10-naphthalen-2-ylanthracen-9-yl)dibenzothiophene;3-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzothiophene;3-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzothiophene;2-(10-phenanthren-9-ylanthracen-9-yl)dibenzothiophene;3-(10-phenylanthracen-9-yl)dibenzothiophene;3-[10-(2-phenylphenyl)anthracen-9-yl]dibenzothiophene
CID 158408767
3-(10-naphthalen-2-ylanthracen-9-yl)dibenzothiophene;3-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzothiophene;2-(10-phenanthren-9-ylanthracen-9-yl)dibenzothiophene;3-(10-phenylanthracen-9-yl)dibenzothiophene;2-[10-(3-phenylphenyl)anthracen-9-yl]dibenzothiophene;3-[10-(2-phenylphenyl)anthracen-9-yl]dibenzothiophene
CID 158994497
19-[4-(10-phenylanthracen-9-yl)phenyl]-12,22-dithiahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene
CID 130190833
3-(8-dibenzothiophen-3-yl-5-naphthalen-2-yl-6,10-diphenylbenzo[a]tetracen-13-yl)dibenzothiophene
CID 89178110
4-(10-naphthalen-1-ylanthracen-9-yl)dibenzothiophene;4-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]dibenzothiophene;4-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzothiophene;3-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]dibenzothiophene;3-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]dibenzothiophene;4-[3-(10-phenylanthracen-9-yl)naphthalen-1-yl]dibenzothiophene;4-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]dibenzothiophene;3-[3-(10-phenylanthracen-9-yl)phenyl]dibenzothiophene;4-[4-(10-phenylanthracen-9-yl)phenyl]dibenzothiophene;3-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzothiophene;4-[10-(2-phenylphenyl)anthracen-9-yl]dibenzothiophene;4-[10-(3-phenylphenyl)anthracen-9-yl]dibenzothiophene
CID 158343256

Frequently Asked Questions

What is the IUPAC name of 3-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]dibenzothiophene?
The IUPAC name of 3-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]dibenzothiophene (CID 146350658) is 3-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]dibenzothiophene.
What is the SMILES notation for 3-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]dibenzothiophene?
The canonical SMILES for 3-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]dibenzothiophene is c1ccc(-c2c3ccccc3c(-c3cc(-c4ccc5c(c4)sc4ccccc45)cc4ccccc34)c3ccccc23)cc1.
What is the InChIKey of 3-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]dibenzothiophene?
The InChIKey is XGDMWXVJVQNNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26S/c1-2-12-27(13-3-1)41-34-17-6-8-19-36(34)42(37-20-9-7-18-35(37)41)38-25-30(24-29-14-4-5-15-31(29)38)28-22-23-33-32-16-10-11-21-39(32)43-40(33)26-28/h1-26H.
What are the key properties of 3-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]dibenzothiophene?
3-[4-(10-phenylanthracen-9-yl)naphthalen-2-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-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]dibenzothiophene is sourced from PubChem (CID 146350658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).