2-[10-[4-(2-naphthalen-2-ylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzothiole

C52H32S — CID 174273171

IUPAC2-[10-[4-(2-naphthalen-2-ylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzothiole
SMILESc1ccc(-c2ccc3ccccc3c2)c(-c2ccc(-c3c4ccccc4c(-c4ccc5sc6cc7ccccc7cc6c5c4)c4ccccc34)cc2)c1
InChIInChI=1S/C52H32S/c1-2-12-36-29-39(26-21-33(36)11-1)42-16-6-5-15-41(42)34-22-24-35(25-23-34)51-43-17-7-9-19-45(43)52(46-20-10-8-18-44(46)51)40-27-28-49-47(31-40)48-30-37-13-3-4-14-38(37)32-50(48)53-49/h1-32H
InChIKeyUOKSSBXDWJXOFR-UHFFFAOYSA-N
MW688.90 g/mol
LogP15.34
Rot. Bonds4

About 2-[10-[4-(2-naphthalen-2-ylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzothiole

2-[10-[4-(2-naphthalen-2-ylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzothiole (PubChem CID 174273171) has the molecular formula C52H32S and a molecular weight of 688.90 g/mol. Its IUPAC name is 2-[10-[4-(2-naphthalen-2-ylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzothiole.

Molecular Properties

Compound Name2-[10-[4-(2-naphthalen-2-ylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzothiole
PubChem CID174273171
Molecular FormulaC52H32S
Molecular Weight688.90 g/mol
Exact Mass688.22
IUPAC Name2-[10-[4-(2-naphthalen-2-ylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzothiole
SMILESc1ccc(-c2ccc3ccccc3c2)c(-c2ccc(-c3c4ccccc4c(-c4ccc5sc6cc7ccccc7cc6c5c4)c4ccccc34)cc2)c1
InChIInChI=1S/C52H32S/c1-2-12-36-29-39(26-21-33(36)11-1)42-16-6-5-15-41(42)34-22-24-35(25-23-34)51-43-17-7-9-19-45(43)52(46-20-10-8-18-44(46)51)40-27-28-49-47(31-40)48-30-37-13-3-4-14-38(37)32-50(48)53-49/h1-32H
InChIKeyUOKSSBXDWJXOFR-UHFFFAOYSA-N
XLogP15.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.90
LogP ≤ 515.34
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

2-(10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole
CID 118503421
2-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-7-[5-[3-(10-naphtho[2,3-b][1]benzothiol-2-ylanthracen-9-yl)phenyl]naphthalen-2-yl]naphtho[2,3-b][1]benzothiole
CID 134420415
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
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
18-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-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 163943562
18-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-12-oxa-22-thiahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene
CID 130190577
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
6-deuterio-2-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzothiophene
CID 171449401
3-[3-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzothiole
CID 118503677
4-[10-[4-(2-naphthalen-2-ylphenyl)phenyl]anthracen-9-yl]dibenzothiophene
CID 174273152
2-phenanthren-9-yl-8-(10-phenylanthracen-9-yl)dibenzothiophene
CID 162423752
2,8-dinaphthalen-2-yldibenzothiophene
CID 58971417

Frequently Asked Questions

What is the IUPAC name of 2-[10-[4-(2-naphthalen-2-ylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzothiole?
The IUPAC name of 2-[10-[4-(2-naphthalen-2-ylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzothiole (CID 174273171) is 2-[10-[4-(2-naphthalen-2-ylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzothiole.
What is the SMILES notation for 2-[10-[4-(2-naphthalen-2-ylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzothiole?
The canonical SMILES for 2-[10-[4-(2-naphthalen-2-ylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzothiole is c1ccc(-c2ccc3ccccc3c2)c(-c2ccc(-c3c4ccccc4c(-c4ccc5sc6cc7ccccc7cc6c5c4)c4ccccc34)cc2)c1.
What is the InChIKey of 2-[10-[4-(2-naphthalen-2-ylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzothiole?
The InChIKey is UOKSSBXDWJXOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32S/c1-2-12-36-29-39(26-21-33(36)11-1)42-16-6-5-15-41(42)34-22-24-35(25-23-34)51-43-17-7-9-19-45(43)52(46-20-10-8-18-44(46)51)40-27-28-49-47(31-40)48-30-37-13-3-4-14-38(37)32-50(48)53-49/h1-32H.
What are the key properties of 2-[10-[4-(2-naphthalen-2-ylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzothiole?
2-[10-[4-(2-naphthalen-2-ylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzothiole has a molecular weight of 688.90 g/mol, XLogP of 15.34, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-[4-(2-naphthalen-2-ylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzothiole is sourced from PubChem (CID 174273171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).