8-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole

C46H28S — CID 122415670

IUPAC8-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
SMILESc1ccc2c(-c3c4ccccc4c(-c4ccc(-c5ccc6sc7c8ccccc8ccc7c6c5)cc4)c4ccccc34)cccc2c1
InChIInChI=1S/C46H28S/c1-3-13-34-30(10-1)12-9-19-36(34)45-39-17-7-5-15-37(39)44(38-16-6-8-18-40(38)45)32-22-20-29(21-23-32)33-25-27-43-42(28-33)41-26-24-31-11-2-4-14-35(31)46(41)47-43/h1-28H
InChIKeySQZZYYYBMIABLK-UHFFFAOYSA-N
MW612.80 g/mol
LogP13.67
Rot. Bonds3

About 8-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole

8-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole (PubChem CID 122415670) has the molecular formula C46H28S and a molecular weight of 612.80 g/mol. Its IUPAC name is 8-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole.

Molecular Properties

Compound Name8-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
PubChem CID122415670
Molecular FormulaC46H28S
Molecular Weight612.80 g/mol
Exact Mass612.19
IUPAC Name8-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
SMILESc1ccc2c(-c3c4ccccc4c(-c4ccc(-c5ccc6sc7c8ccccc8ccc7c6c5)cc4)c4ccccc34)cccc2c1
InChIInChI=1S/C46H28S/c1-3-13-34-30(10-1)12-9-19-36(34)45-39-17-7-5-15-37(39)44(38-16-6-8-18-40(38)45)32-22-20-29(21-23-32)33-25-27-43-42(28-33)41-26-24-31-11-2-4-14-35(31)46(41)47-43/h1-28H
InChIKeySQZZYYYBMIABLK-UHFFFAOYSA-N
XLogP13.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.80
LogP ≤ 513.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

18-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12,22-dithiahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene
CID 130190884
18-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-12,22-dithiahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene
CID 130190970
8-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole
CID 122425759
8-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzothiole
CID 118503423
16-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-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 122426019
5-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-25-thiahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene
CID 130188936
8-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole
CID 122427185
6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
CID 122427284
8-[10-[4-(2-fluoranthen-3-ylphenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzothiole
CID 174273568
18-(4-anthracen-9-ylphenyl)-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;naphthalene;6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17,19,21-undecaene;6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-10,22-dithiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4(9),5,7,11,13,15(23),16,18,20-undecaene;18-[4-(10-naphthalen-1-ylanthracen-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 159241624
6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9,23-dithiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),17,19,21-undecaene
CID 130213049
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

Frequently Asked Questions

What is the IUPAC name of 8-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole?
The IUPAC name of 8-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole (CID 122415670) is 8-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole.
What is the SMILES notation for 8-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole?
The canonical SMILES for 8-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole is c1ccc2c(-c3c4ccccc4c(-c4ccc(-c5ccc6sc7c8ccccc8ccc7c6c5)cc4)c4ccccc34)cccc2c1.
What is the InChIKey of 8-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole?
The InChIKey is SQZZYYYBMIABLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28S/c1-3-13-34-30(10-1)12-9-19-36(34)45-39-17-7-5-15-37(39)44(38-16-6-8-18-40(38)45)32-22-20-29(21-23-32)33-25-27-43-42(28-33)41-26-24-31-11-2-4-14-35(31)46(41)47-43/h1-28H.
What are the key properties of 8-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole?
8-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole has a molecular weight of 612.80 g/mol, XLogP of 13.67, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole is sourced from PubChem (CID 122415670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).