7-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[3,2-g][1]benzofuran

C38H22OS — CID 176743521

IUPAC7-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[3,2-g][1]benzofuran
SMILESc1ccc2cc(-c3c4ccccc4c(-c4ccc5sc6c(ccc7ccoc76)c5c4)c4ccccc34)ccc2c1
InChIInChI=1S/C38H22OS/c1-2-8-25-21-26(14-13-23(25)7-1)35-28-9-3-5-11-30(28)36(31-12-6-4-10-29(31)35)27-16-18-34-33(22-27)32-17-15-24-19-20-39-37(24)38(32)40-34/h1-22H
InChIKeyBZGPSYGXZTWTSC-UHFFFAOYSA-N
MW526.66 g/mol
LogP11.59
Rot. Bonds2

About 7-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[3,2-g][1]benzofuran

7-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[3,2-g][1]benzofuran (PubChem CID 176743521) has the molecular formula C38H22OS and a molecular weight of 526.66 g/mol. Its IUPAC name is 7-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[3,2-g][1]benzofuran.

Molecular Properties

Compound Name7-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[3,2-g][1]benzofuran
PubChem CID176743521
Molecular FormulaC38H22OS
Molecular Weight526.66 g/mol
Exact Mass526.14
IUPAC Name7-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[3,2-g][1]benzofuran
SMILESc1ccc2cc(-c3c4ccccc4c(-c4ccc5sc6c(ccc7ccoc76)c5c4)c4ccccc34)ccc2c1
InChIInChI=1S/C38H22OS/c1-2-8-25-21-26(14-13-23(25)7-1)35-28-9-3-5-11-30(28)36(31-12-6-4-10-29(31)35)27-16-18-34-33(22-27)32-17-15-24-19-20-39-37(24)38(32)40-34/h1-22H
InChIKeyBZGPSYGXZTWTSC-UHFFFAOYSA-N
XLogP11.59
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.66
LogP ≤ 511.59
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

8-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole
CID 122427185
5-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzofuran
CID 176742970
8-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzothiole
CID 118503423
19-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-12,15-dithiahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16(21),17,19,23-undecaene
CID 130190907
9-(10-phenylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzofuran
CID 176745922
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
4,11-dinaphthalen-2-yl-25-thiahexacyclo[12.11.0.03,12.05,10.015,24.018,23]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaene
CID 89057674
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
18-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]-3-oxa-24-thiahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
CID 130185814
2-[7-(10-naphtho[1,2-b][1]benzothiol-8-ylanthracen-9-yl)naphthalen-2-yl]-8-(10-phenanthren-9-ylanthracen-9-yl)naphtho[1,2-b][1]benzothiole
CID 134420416
9-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
CID 118503751
7-(10-naphthalen-2-ylanthracen-9-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 122415909

Frequently Asked Questions

What is the IUPAC name of 7-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[3,2-g][1]benzofuran?
The IUPAC name of 7-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[3,2-g][1]benzofuran (CID 176743521) is 7-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[3,2-g][1]benzofuran.
What is the SMILES notation for 7-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[3,2-g][1]benzofuran?
The canonical SMILES for 7-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[3,2-g][1]benzofuran is c1ccc2cc(-c3c4ccccc4c(-c4ccc5sc6c(ccc7ccoc76)c5c4)c4ccccc34)ccc2c1.
What is the InChIKey of 7-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[3,2-g][1]benzofuran?
The InChIKey is BZGPSYGXZTWTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22OS/c1-2-8-25-21-26(14-13-23(25)7-1)35-28-9-3-5-11-30(28)36(31-12-6-4-10-29(31)35)27-16-18-34-33(22-27)32-17-15-24-19-20-39-37(24)38(32)40-34/h1-22H.
What are the key properties of 7-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[3,2-g][1]benzofuran?
7-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[3,2-g][1]benzofuran has a molecular weight of 526.66 g/mol, XLogP of 11.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[3,2-g][1]benzofuran is sourced from PubChem (CID 176743521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).