7-(10-dibenzothiophen-2-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole

C42H24S2 — CID 122426281

IUPAC7-(10-dibenzothiophen-2-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole
SMILESc1cc(-c2c3ccccc3c(-c3ccc4sc5ccccc5c4c3)c3ccccc23)c2cc3sc4ccccc4c3cc2c1
InChIInChI=1S/C42H24S2/c1-3-15-31-29(13-1)41(26-20-21-39-35(23-26)27-11-5-7-18-37(27)43-39)30-14-2-4-16-32(30)42(31)33-17-9-10-25-22-36-28-12-6-8-19-38(28)44-40(36)24-34(25)33/h1-24H
InChIKeyPRCACIWQLYZCMT-UHFFFAOYSA-N
MW592.79 g/mol
LogP13.22
Rot. Bonds2

About 7-(10-dibenzothiophen-2-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole

7-(10-dibenzothiophen-2-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole (PubChem CID 122426281) has the molecular formula C42H24S2 and a molecular weight of 592.79 g/mol. Its IUPAC name is 7-(10-dibenzothiophen-2-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole.

Molecular Properties

Compound Name7-(10-dibenzothiophen-2-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole
PubChem CID122426281
Molecular FormulaC42H24S2
Molecular Weight592.79 g/mol
Exact Mass592.13
IUPAC Name7-(10-dibenzothiophen-2-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole
SMILESc1cc(-c2c3ccccc3c(-c3ccc4sc5ccccc5c4c3)c3ccccc23)c2cc3sc4ccccc4c3cc2c1
InChIInChI=1S/C42H24S2/c1-3-15-31-29(13-1)41(26-20-21-39-35(23-26)27-11-5-7-18-37(27)43-39)30-14-2-4-16-32(30)42(31)33-17-9-10-25-22-36-28-12-6-8-19-38(28)44-40(36)24-34(25)33/h1-24H
InChIKeyPRCACIWQLYZCMT-UHFFFAOYSA-N
XLogP13.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.79
LogP ≤ 513.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

18-(10-naphthalen-1-ylanthracen-9-yl)-9,22-dithiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaene
CID 163504489
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
2-[10-(17-pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole
CID 155475533
7-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole
CID 164836163
2-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-7-[5-[3-(10-naphtho[2,3-b][1]benzothiol-2-ylanthracen-9-yl)phenyl]naphthalen-2-yl]naphtho[2,3-b][1]benzothiole
CID 134420415
2-[10-[3-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]anthracen-9-yl]dibenzothiophene
CID 153438373
6-(10-naphthalen-1-ylanthracen-9-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
CID 122427237
6-(10-naphthalen-2-ylanthracen-9-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
CID 122427429
2-(10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole
CID 118503421
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
18-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]-9,22-dithiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaene
CID 163943562
18-[3-(10-phenylanthracen-9-yl)phenyl]-3,22-dithiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16(21),17,19-undecaene
CID 130213026

Frequently Asked Questions

What is the IUPAC name of 7-(10-dibenzothiophen-2-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole?
The IUPAC name of 7-(10-dibenzothiophen-2-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole (CID 122426281) is 7-(10-dibenzothiophen-2-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole.
What is the SMILES notation for 7-(10-dibenzothiophen-2-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole?
The canonical SMILES for 7-(10-dibenzothiophen-2-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole is c1cc(-c2c3ccccc3c(-c3ccc4sc5ccccc5c4c3)c3ccccc23)c2cc3sc4ccccc4c3cc2c1.
What is the InChIKey of 7-(10-dibenzothiophen-2-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole?
The InChIKey is PRCACIWQLYZCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24S2/c1-3-15-31-29(13-1)41(26-20-21-39-35(23-26)27-11-5-7-18-37(27)43-39)30-14-2-4-16-32(30)42(31)33-17-9-10-25-22-36-28-12-6-8-19-38(28)44-40(36)24-34(25)33/h1-24H.
What are the key properties of 7-(10-dibenzothiophen-2-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole?
7-(10-dibenzothiophen-2-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole has a molecular weight of 592.79 g/mol, XLogP of 13.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(10-dibenzothiophen-2-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole is sourced from PubChem (CID 122426281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).