2,3-diphenyl-7-(10-phenylanthracen-9-yl)-[1]benzothiolo[7,6-b][1]benzothiole

C46H28S2 — CID 176745026

IUPAC2,3-diphenyl-7-(10-phenylanthracen-9-yl)-[1]benzothiolo[7,6-b][1]benzothiole
SMILESc1ccc(-c2sc3c(ccc4c5cc(-c6c7ccccc7c(-c7ccccc7)c7ccccc67)ccc5sc43)c2-c2ccccc2)cc1
InChIInChI=1S/C46H28S2/c1-4-14-29(15-5-1)41-33-20-10-12-22-35(33)42(36-23-13-11-21-34(36)41)32-24-27-40-39(28-32)37-25-26-38-43(30-16-6-2-7-17-30)44(31-18-8-3-9-19-31)48-46(38)45(37)47-40/h1-28H
InChIKeyLMWOGKUMGSMDHC-UHFFFAOYSA-N
MW644.86 g/mol
LogP14.24
Rot. Bonds4

About 2,3-diphenyl-7-(10-phenylanthracen-9-yl)-[1]benzothiolo[7,6-b][1]benzothiole

2,3-diphenyl-7-(10-phenylanthracen-9-yl)-[1]benzothiolo[7,6-b][1]benzothiole (PubChem CID 176745026) has the molecular formula C46H28S2 and a molecular weight of 644.86 g/mol. Its IUPAC name is 2,3-diphenyl-7-(10-phenylanthracen-9-yl)-[1]benzothiolo[7,6-b][1]benzothiole.

Molecular Properties

Compound Name2,3-diphenyl-7-(10-phenylanthracen-9-yl)-[1]benzothiolo[7,6-b][1]benzothiole
PubChem CID176745026
Molecular FormulaC46H28S2
Molecular Weight644.86 g/mol
Exact Mass644.16
IUPAC Name2,3-diphenyl-7-(10-phenylanthracen-9-yl)-[1]benzothiolo[7,6-b][1]benzothiole
SMILESc1ccc(-c2sc3c(ccc4c5cc(-c6c7ccccc7c(-c7ccccc7)c7ccccc67)ccc5sc43)c2-c2ccccc2)cc1
InChIInChI=1S/C46H28S2/c1-4-14-29(15-5-1)41-33-20-10-12-22-35(33)42(36-23-13-11-21-34(36)41)32-24-27-40-39(28-32)37-25-26-38-43(30-16-6-2-7-17-30)44(31-18-8-3-9-19-31)48-46(38)45(37)47-40/h1-28H
InChIKeyLMWOGKUMGSMDHC-UHFFFAOYSA-N
XLogP14.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.86
LogP ≤ 514.24
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

5-[10-(2,3-diphenyl-[1]benzothiolo[7,6-b][1]benzothiol-7-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
CID 174266336
8-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzothiole
CID 118503423
8-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole
CID 122427185
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
10-(10-phenylanthracen-9-yl)-16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene
CID 153472047
5-(10-phenylanthracen-9-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene
CID 122426117
2-(7-dibenzothiophen-2-yl-9,10-diphenylanthracen-2-yl)dibenzothiophene
CID 59745938
7-[4-(10-phenylanthracen-9-yl)phenyl]-3,23-dithiahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4(9),5,7,11,14,16(24),17,19,21-undecaene
CID 130213013
19-[10-[4-(10-phenylanthracen-9-yl)phenyl]anthracen-9-yl]-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
CID 153472144
8-(10-naphthalen-1-ylanthracen-9-yl)-2,3-diphenyl-[1]benzothiolo[2,3-g][1]benzothiole
CID 176744379
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
2-(10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole
CID 118503421

Frequently Asked Questions

What is the IUPAC name of 2,3-diphenyl-7-(10-phenylanthracen-9-yl)-[1]benzothiolo[7,6-b][1]benzothiole?
The IUPAC name of 2,3-diphenyl-7-(10-phenylanthracen-9-yl)-[1]benzothiolo[7,6-b][1]benzothiole (CID 176745026) is 2,3-diphenyl-7-(10-phenylanthracen-9-yl)-[1]benzothiolo[7,6-b][1]benzothiole.
What is the SMILES notation for 2,3-diphenyl-7-(10-phenylanthracen-9-yl)-[1]benzothiolo[7,6-b][1]benzothiole?
The canonical SMILES for 2,3-diphenyl-7-(10-phenylanthracen-9-yl)-[1]benzothiolo[7,6-b][1]benzothiole is c1ccc(-c2sc3c(ccc4c5cc(-c6c7ccccc7c(-c7ccccc7)c7ccccc67)ccc5sc43)c2-c2ccccc2)cc1.
What is the InChIKey of 2,3-diphenyl-7-(10-phenylanthracen-9-yl)-[1]benzothiolo[7,6-b][1]benzothiole?
The InChIKey is LMWOGKUMGSMDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28S2/c1-4-14-29(15-5-1)41-33-20-10-12-22-35(33)42(36-23-13-11-21-34(36)41)32-24-27-40-39(28-32)37-25-26-38-43(30-16-6-2-7-17-30)44(31-18-8-3-9-19-31)48-46(38)45(37)47-40/h1-28H.
What are the key properties of 2,3-diphenyl-7-(10-phenylanthracen-9-yl)-[1]benzothiolo[7,6-b][1]benzothiole?
2,3-diphenyl-7-(10-phenylanthracen-9-yl)-[1]benzothiolo[7,6-b][1]benzothiole has a molecular weight of 644.86 g/mol, XLogP of 14.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diphenyl-7-(10-phenylanthracen-9-yl)-[1]benzothiolo[7,6-b][1]benzothiole is sourced from PubChem (CID 176745026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).