3-[10-(2-phenyl-[1]benzothiolo[2,3-g][1]benzothiol-7-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran

C50H28OS2 — CID 174266264

IUPAC3-[10-(2-phenyl-[1]benzothiolo[2,3-g][1]benzothiol-7-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
SMILESc1ccc(-c2cc3ccc4sc5c(-c6c7ccccc7c(-c7ccc8c(ccc9oc%10ccccc%10c98)c7)c7ccccc67)cccc5c4c3s2)cc1
InChIInChI=1S/C50H28OS2/c1-2-11-29(12-3-1)44-28-32-23-26-43-48(49(32)53-44)40-19-10-18-39(50(40)52-43)46-36-15-6-4-13-34(36)45(35-14-5-7-16-37(35)46)31-21-24-33-30(27-31)22-25-42-47(33)38-17-8-9-20-41(38)51-42/h1-28H
InChIKeyRWCMSDYGTSUJHP-UHFFFAOYSA-N
MW708.91 g/mol
LogP15.63
Rot. Bonds3

About 3-[10-(2-phenyl-[1]benzothiolo[2,3-g][1]benzothiol-7-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran

3-[10-(2-phenyl-[1]benzothiolo[2,3-g][1]benzothiol-7-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran (PubChem CID 174266264) has the molecular formula C50H28OS2 and a molecular weight of 708.91 g/mol. Its IUPAC name is 3-[10-(2-phenyl-[1]benzothiolo[2,3-g][1]benzothiol-7-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran.

Molecular Properties

Compound Name3-[10-(2-phenyl-[1]benzothiolo[2,3-g][1]benzothiol-7-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
PubChem CID174266264
Molecular FormulaC50H28OS2
Molecular Weight708.91 g/mol
Exact Mass708.16
IUPAC Name3-[10-(2-phenyl-[1]benzothiolo[2,3-g][1]benzothiol-7-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
SMILESc1ccc(-c2cc3ccc4sc5c(-c6c7ccccc7c(-c7ccc8c(ccc9oc%10ccccc%10c98)c7)c7ccccc67)cccc5c4c3s2)cc1
InChIInChI=1S/C50H28OS2/c1-2-11-29(12-3-1)44-28-32-23-26-43-48(49(32)53-44)40-19-10-18-39(50(40)52-43)46-36-15-6-4-13-34(36)45(35-14-5-7-16-37(35)46)31-21-24-33-30(27-31)22-25-42-47(33)38-17-8-9-20-41(38)51-42/h1-28H
InChIKeyRWCMSDYGTSUJHP-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

5-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[6,7-b][1]benzofuran
CID 176744809
9-[10-(2-phenyl-[1]benzothiolo[4,5-b][1]benzothiol-6-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 174266074
5-(10-dibenzothiophen-4-yl-2-naphthalen-1-ylanthracen-9-yl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 163526877
5-(10-dibenzothiophen-4-ylanthracen-9-yl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 153314377
2,8-bis(10-dibenzothiophen-4-ylanthracen-9-yl)dibenzofuran
CID 139572206
3-[10-(3-triphenylen-2-ylphenyl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
CID 134487705
19-[3-(10-phenylanthracen-9-yl)phenyl]-9-oxa-24-thiahexacyclo[11.11.0.02,10.03,8.014,23.016,21]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 130185637
20-[7-(10-phenylanthracen-9-yl)dibenzothiophen-2-yl]-9-oxa-24-thiahexacyclo[11.11.0.02,10.03,8.014,23.016,21]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 130185927
4-[7-(10-phenylanthracen-9-yl)dibenzothiophen-3-yl]naphtho[2,1-b][1]benzofuran
CID 122425719
2-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[5,4-b][1]benzofuran
CID 176745251
19-(10-naphthalen-2-ylanthracen-9-yl)-9-oxa-23-thiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene
CID 163718640
4-[4-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]naphtho[2,1-b][1]benzofuran
CID 122415609

Frequently Asked Questions

What is the IUPAC name of 3-[10-(2-phenyl-[1]benzothiolo[2,3-g][1]benzothiol-7-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran?
The IUPAC name of 3-[10-(2-phenyl-[1]benzothiolo[2,3-g][1]benzothiol-7-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran (CID 174266264) is 3-[10-(2-phenyl-[1]benzothiolo[2,3-g][1]benzothiol-7-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran.
What is the SMILES notation for 3-[10-(2-phenyl-[1]benzothiolo[2,3-g][1]benzothiol-7-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran?
The canonical SMILES for 3-[10-(2-phenyl-[1]benzothiolo[2,3-g][1]benzothiol-7-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran is c1ccc(-c2cc3ccc4sc5c(-c6c7ccccc7c(-c7ccc8c(ccc9oc%10ccccc%10c98)c7)c7ccccc67)cccc5c4c3s2)cc1.
What is the InChIKey of 3-[10-(2-phenyl-[1]benzothiolo[2,3-g][1]benzothiol-7-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran?
The InChIKey is RWCMSDYGTSUJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28OS2/c1-2-11-29(12-3-1)44-28-32-23-26-43-48(49(32)53-44)40-19-10-18-39(50(40)52-43)46-36-15-6-4-13-34(36)45(35-14-5-7-16-37(35)46)31-21-24-33-30(27-31)22-25-42-47(33)38-17-8-9-20-41(38)51-42/h1-28H.
What are the key properties of 3-[10-(2-phenyl-[1]benzothiolo[2,3-g][1]benzothiol-7-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran?
3-[10-(2-phenyl-[1]benzothiolo[2,3-g][1]benzothiol-7-yl)anthracen-9-yl]naphtho[2,1-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 3-[10-(2-phenyl-[1]benzothiolo[2,3-g][1]benzothiol-7-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran is sourced from PubChem (CID 174266264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).