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

C52H30S — CID 155475533

IUPAC2-[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
SMILESc1ccc2c(c1)-c1ccccc1-c1ccc(-c3c4ccccc4c(-c4ccc5sc6cc7ccccc7cc6c5c4)c4ccccc34)c3cccc-2c13
InChIInChI=1S/C52H30S/c1-2-13-32-30-49-47(28-31(32)12-1)46-29-33(24-27-48(46)53-49)50-39-18-7-9-20-41(39)52(42-21-10-8-19-40(42)50)45-26-25-44-37-17-6-4-15-35(37)34-14-3-5-16-36(34)38-22-11-23-43(45)51(38)44/h1-30H
InChIKeyJQHOHLRDFUNCCS-UHFFFAOYSA-N
MW686.88 g/mol
LogP15.32
Rot. Bonds2

About 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

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 (PubChem CID 155475533) has the molecular formula C52H30S and a molecular weight of 686.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID155475533
Molecular FormulaC52H30S
Molecular Weight686.88 g/mol
Exact Mass686.21
IUPAC Name2-[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
SMILESc1ccc2c(c1)-c1ccccc1-c1ccc(-c3c4ccccc4c(-c4ccc5sc6cc7ccccc7cc6c5c4)c4ccccc34)c3cccc-2c13
InChIInChI=1S/C52H30S/c1-2-13-32-30-49-47(28-31(32)12-1)46-29-33(24-27-48(46)53-49)50-39-18-7-9-20-41(39)52(42-21-10-8-19-40(42)50)45-26-25-44-37-17-6-4-15-35(37)34-14-3-5-16-36(34)38-22-11-23-43(45)51(38)44/h1-30H
InChIKeyJQHOHLRDFUNCCS-UHFFFAOYSA-N
XLogP15.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.88
LogP ≤ 515.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

7-(10-dibenzothiophen-2-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole
CID 122426281
6-(10-naphtho[2,3-b][1]benzothiol-2-ylanthracen-9-yl)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene
CID 162712257
2-(10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole
CID 118503421
4-[10-[4-(2-fluoranthen-3-ylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzothiole
CID 174273580
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
2-[10-[4-(2-naphthalen-2-ylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzothiole
CID 174273171
8-[10-[4-(2-fluoranthen-3-ylphenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzothiole
CID 174273568
19-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-9,24-dithiahexacyclo[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 130186408
17-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaene
CID 155762708
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
2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzothiole
CID 153436558
3-(2-naphthalen-1-yl-10-naphthalen-2-ylanthracen-9-yl)fluoranthene
CID 58323557

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(c1)-c1ccccc1-c1ccc(-c3c4ccccc4c(-c4ccc5sc6cc7ccccc7cc6c5c4)c4ccccc34)c3cccc-2c13.
What is the InChIKey of 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?
The InChIKey is JQHOHLRDFUNCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30S/c1-2-13-32-30-49-47(28-31(32)12-1)46-29-33(24-27-48(46)53-49)50-39-18-7-9-20-41(39)52(42-21-10-8-19-40(42)50)45-26-25-44-37-17-6-4-15-35(37)34-14-3-5-16-36(34)38-22-11-23-43(45)51(38)44/h1-30H.
What are the key properties of 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?
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 has a molecular weight of 686.88 g/mol, XLogP of 15.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155475533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).