10-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzothiole

C42H26S — CID 122426548

IUPAC10-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzothiole
SMILESc1ccc(-c2c3ccccc3c(-c3cccc(-c4ccc5sc6ccc7ccccc7c6c5c4)c3)c3ccccc23)cc1
InChIInChI=1S/C42H26S/c1-2-12-28(13-3-1)40-33-17-6-8-19-35(33)41(36-20-9-7-18-34(36)40)31-15-10-14-29(25-31)30-22-23-38-37(26-30)42-32-16-5-4-11-27(32)21-24-39(42)43-38/h1-26H
InChIKeyJKZJUUXQDYBCPY-UHFFFAOYSA-N
MW562.74 g/mol
LogP12.52
Rot. Bonds3

About 10-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzothiole

10-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzothiole (PubChem CID 122426548) has the molecular formula C42H26S and a molecular weight of 562.74 g/mol. Its IUPAC name is 10-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzothiole.

Molecular Properties

Compound Name10-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzothiole
PubChem CID122426548
Molecular FormulaC42H26S
Molecular Weight562.74 g/mol
Exact Mass562.18
IUPAC Name10-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzothiole
SMILESc1ccc(-c2c3ccccc3c(-c3cccc(-c4ccc5sc6ccc7ccccc7c6c5c4)c3)c3ccccc23)cc1
InChIInChI=1S/C42H26S/c1-2-12-28(13-3-1)40-33-17-6-8-19-35(33)41(36-20-9-7-18-34(36)40)31-15-10-14-29(25-31)30-22-23-38-37(26-30)42-32-16-5-4-11-27(32)21-24-39(42)43-38/h1-26H
InChIKeyJKZJUUXQDYBCPY-UHFFFAOYSA-N
XLogP12.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.74
LogP ≤ 512.52
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

5-[3-(10-phenylanthracen-9-yl)phenyl]-9,14-dithiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3(8),4,6,11,15(24),16,18,20,22-undecaene
CID 130190837
19-[3-(10-phenylanthracen-9-yl)phenyl]-12,22-dithiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene
CID 130190851
5-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-9,24-dithiahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(23),15,17,19,21-undecaene
CID 130190952
10-(3-triphenylen-2-ylphenyl)naphtho[2,1-b][1]benzothiole
CID 155401269
20-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-12,16-dithiahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene
CID 130190938
2-naphtho[2,1-b][1]benzothiol-10-yl-5-(10-phenylanthracen-9-yl)pyridine
CID 146933343
5-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-9,24-dithiahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(23),15,17,19,21-undecaene
CID 130190934
8-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzothiole
CID 122426590
18-(10-phenylanthracen-9-yl)-22-oxa-12-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(21),17,19-undecaene
CID 130190380
20-[4-(10-phenylanthracen-9-yl)phenyl]-16-oxa-12-thiahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene
CID 130190509
5-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-9,14-dithiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3(8),4,6,11,15(24),16,18,20,22-undecaene;7-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-3,14-dithiahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4(9),5,7,11,15(24),16,18,20,22-undecaene;18-[10-(3-naphthalen-2-ylphenyl)anthracen-9-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;20-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-12,16-dithiahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene
CID 157075152
6-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9,14-dithiahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,15(24),16,18,20,22-undecaene
CID 130190927

Frequently Asked Questions

What is the IUPAC name of 10-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzothiole?
The IUPAC name of 10-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzothiole (CID 122426548) is 10-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzothiole.
What is the SMILES notation for 10-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzothiole?
The canonical SMILES for 10-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzothiole is c1ccc(-c2c3ccccc3c(-c3cccc(-c4ccc5sc6ccc7ccccc7c6c5c4)c3)c3ccccc23)cc1.
What is the InChIKey of 10-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzothiole?
The InChIKey is JKZJUUXQDYBCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26S/c1-2-12-28(13-3-1)40-33-17-6-8-19-35(33)41(36-20-9-7-18-34(36)40)31-15-10-14-29(25-31)30-22-23-38-37(26-30)42-32-16-5-4-11-27(32)21-24-39(42)43-38/h1-26H.
What are the key properties of 10-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzothiole?
10-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzothiole has a molecular weight of 562.74 g/mol, XLogP of 12.52, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzothiole is sourced from PubChem (CID 122426548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).