10-[10-(1-phenyl-[1]benzothiolo[2,3-f][1]benzothiol-4-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran

C50H28OS2 — CID 174266261

IUPAC10-[10-(1-phenyl-[1]benzothiolo[2,3-f][1]benzothiol-4-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
SMILESc1ccc(-c2csc3c(-c4c5ccccc5c(-c5cccc6c5oc5c7ccccc7ccc65)c5ccccc45)c4c(cc23)sc2ccccc24)cc1
InChIInChI=1S/C50H28OS2/c1-2-13-29(14-3-1)41-28-52-50-40(41)27-43-46(38-21-10-11-24-42(38)53-43)47(50)45-34-19-8-6-17-32(34)44(33-18-7-9-20-35(33)45)39-23-12-22-36-37-26-25-30-15-4-5-16-31(30)48(37)51-49(36)39/h1-28H
InChIKeyBQUHRPPFAHDUQE-UHFFFAOYSA-N
MW708.91 g/mol
LogP15.63
Rot. Bonds3

About 10-[10-(1-phenyl-[1]benzothiolo[2,3-f][1]benzothiol-4-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran

10-[10-(1-phenyl-[1]benzothiolo[2,3-f][1]benzothiol-4-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran (PubChem CID 174266261) has the molecular formula C50H28OS2 and a molecular weight of 708.91 g/mol. Its IUPAC name is 10-[10-(1-phenyl-[1]benzothiolo[2,3-f][1]benzothiol-4-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran.

Molecular Properties

Compound Name10-[10-(1-phenyl-[1]benzothiolo[2,3-f][1]benzothiol-4-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
PubChem CID174266261
Molecular FormulaC50H28OS2
Molecular Weight708.91 g/mol
Exact Mass708.16
IUPAC Name10-[10-(1-phenyl-[1]benzothiolo[2,3-f][1]benzothiol-4-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
SMILESc1ccc(-c2csc3c(-c4c5ccccc5c(-c5cccc6c5oc5c7ccccc7ccc65)c5ccccc45)c4c(cc23)sc2ccccc24)cc1
InChIInChI=1S/C50H28OS2/c1-2-13-29(14-3-1)41-28-52-50-40(41)27-43-46(38-21-10-11-24-42(38)53-43)47(50)45-34-19-8-6-17-32(34)44(33-18-7-9-20-35(33)45)39-23-12-22-36-37-26-25-30-15-4-5-16-31(30)48(37)51-49(36)39/h1-28H
InChIKeyBQUHRPPFAHDUQE-UHFFFAOYSA-N
XLogP15.63
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.91
LogP ≤ 515.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

10-(10-dibenzothiophen-1-ylanthracen-9-yl)naphtho[1,2-b][1]benzofuran
CID 122415638
2,6-bis(10-dibenzothiophen-1-ylanthracen-9-yl)dibenzofuran;2,6-bis(10-dibenzothiophen-2-ylanthracen-9-yl)dibenzofuran;2,6-bis(10-dibenzothiophen-3-ylanthracen-9-yl)dibenzofuran;2,6-bis(10-dibenzothiophen-4-ylanthracen-9-yl)dibenzofuran;8-[10-[6-(10-naphtho[1,2-b][1]benzofuran-8-ylanthracen-9-yl)dibenzofuran-2-yl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 162050752
14-(10-naphthalen-1-ylanthracen-9-yl)-12,22-dithiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene
CID 130190734
2-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene
CID 122426411
11-(10-phenylanthracen-9-yl)-14-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene
CID 130190400
8-(10-dibenzothiophen-1-ylanthracen-9-yl)naphtho[2,1-b][1]benzofuran
CID 122426064
7-(10-naphthalen-1-ylanthracen-9-yl)-3-phenyl-[1]benzothiolo[7,6-b][1]benzofuran
CID 176744537
16-[4-(10-dibenzofuran-4-ylanthracen-9-yl)phenyl]-24-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 130185868
4-(10-naphthalen-1-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[3,2-f][1]benzothiole
CID 174255511
4-[7-(10-phenylanthracen-9-yl)dibenzothiophen-3-yl]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 130188871
14-[3-(10-phenylanthracen-9-yl)phenyl]-12-oxa-22-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene
CID 130190537
1-naphthalen-1-yl-4-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[3,2-e][1]benzothiole
CID 176744854

Frequently Asked Questions

What is the IUPAC name of 10-[10-(1-phenyl-[1]benzothiolo[2,3-f][1]benzothiol-4-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran?
The IUPAC name of 10-[10-(1-phenyl-[1]benzothiolo[2,3-f][1]benzothiol-4-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran (CID 174266261) is 10-[10-(1-phenyl-[1]benzothiolo[2,3-f][1]benzothiol-4-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran.
What is the SMILES notation for 10-[10-(1-phenyl-[1]benzothiolo[2,3-f][1]benzothiol-4-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran?
The canonical SMILES for 10-[10-(1-phenyl-[1]benzothiolo[2,3-f][1]benzothiol-4-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran is c1ccc(-c2csc3c(-c4c5ccccc5c(-c5cccc6c5oc5c7ccccc7ccc65)c5ccccc45)c4c(cc23)sc2ccccc24)cc1.
What is the InChIKey of 10-[10-(1-phenyl-[1]benzothiolo[2,3-f][1]benzothiol-4-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran?
The InChIKey is BQUHRPPFAHDUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28OS2/c1-2-13-29(14-3-1)41-28-52-50-40(41)27-43-46(38-21-10-11-24-42(38)53-43)47(50)45-34-19-8-6-17-32(34)44(33-18-7-9-20-35(33)45)39-23-12-22-36-37-26-25-30-15-4-5-16-31(30)48(37)51-49(36)39/h1-28H.
What are the key properties of 10-[10-(1-phenyl-[1]benzothiolo[2,3-f][1]benzothiol-4-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran?
10-[10-(1-phenyl-[1]benzothiolo[2,3-f][1]benzothiol-4-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran has a molecular weight of 708.91 g/mol, XLogP of 15.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[10-(1-phenyl-[1]benzothiolo[2,3-f][1]benzothiol-4-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 174266261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).