2-(3-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-4-phenyl-4H-quinazolin-3-ide

C36H23N2S- — CID 142294261

IUPAC2-(3-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-4-phenyl-4H-quinazolin-3-ide
SMILESc1ccc(C2[N-]C(c3cccc(-c4cccc5c4sc4c6ccccc6ccc54)c3)=Nc3ccccc32)cc1
InChIInChI=1S/C36H23N2S/c1-2-11-24(12-3-1)33-31-16-6-7-19-32(31)37-36(38-33)26-14-8-13-25(22-26)28-17-9-18-29-30-21-20-23-10-4-5-15-27(23)34(30)39-35(28)29/h1-22,33H/q-1
InChIKeyXBZKHWUDHQYDNL-UHFFFAOYSA-N
MW515.66 g/mol
LogP10.43
Rot. Bonds3

About 2-(3-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-4-phenyl-4H-quinazolin-3-ide

2-(3-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-4-phenyl-4H-quinazolin-3-ide (PubChem CID 142294261) has the molecular formula C36H23N2S- and a molecular weight of 515.66 g/mol. Its IUPAC name is 2-(3-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-4-phenyl-4H-quinazolin-3-ide.

Molecular Properties

Compound Name2-(3-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-4-phenyl-4H-quinazolin-3-ide
PubChem CID142294261
Molecular FormulaC36H23N2S-
Molecular Weight515.66 g/mol
Exact Mass515.16
IUPAC Name2-(3-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-4-phenyl-4H-quinazolin-3-ide
SMILESc1ccc(C2[N-]C(c3cccc(-c4cccc5c4sc4c6ccccc6ccc54)c3)=Nc3ccccc32)cc1
InChIInChI=1S/C36H23N2S/c1-2-11-24(12-3-1)33-31-16-6-7-19-32(31)37-36(38-33)26-14-8-13-25(22-26)28-17-9-18-29-30-21-20-23-10-4-5-15-27(23)34(30)39-35(28)29/h1-22,33H/q-1
InChIKeyXBZKHWUDHQYDNL-UHFFFAOYSA-N
XLogP10.43
TPSA26.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.66
LogP ≤ 510.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

10-(3-bromo-5-phenylphenyl)naphtho[1,2-b][1]benzothiole
CID 118616658
10-[4-(10-phenylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
CID 122425736
2,4-diphenyl-6-[3-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazine
CID 118650954
2-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenanthro[9,10-b]pyridine
CID 89369500
10-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole
CID 122426637
9-[2-[4-(3-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenylphenyl]carbazole
CID 172500143
10-[3-(7-heptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triacontanyl)phenyl]naphtho[1,2-b][1]benzothiole
CID 140875829
2-phenyl-4-(3-phenylphenyl)-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine
CID 118650922
2,4-diphenyl-6-[3-phenyl-5-[6-(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine
CID 118650920
10-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole
CID 122426221
2-(2-fluorophenyl)-4-phenyl-6-[3-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazine
CID 177130492
2,4-bis(4-phenylphenyl)-6-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)phenyl]-1,3,5-triazine
CID 139447186

Frequently Asked Questions

What is the IUPAC name of 2-(3-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-4-phenyl-4H-quinazolin-3-ide?
The IUPAC name of 2-(3-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-4-phenyl-4H-quinazolin-3-ide (CID 142294261) is 2-(3-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-4-phenyl-4H-quinazolin-3-ide.
What is the SMILES notation for 2-(3-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-4-phenyl-4H-quinazolin-3-ide?
The canonical SMILES for 2-(3-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-4-phenyl-4H-quinazolin-3-ide is c1ccc(C2[N-]C(c3cccc(-c4cccc5c4sc4c6ccccc6ccc54)c3)=Nc3ccccc32)cc1.
What is the InChIKey of 2-(3-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-4-phenyl-4H-quinazolin-3-ide?
The InChIKey is XBZKHWUDHQYDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H23N2S/c1-2-11-24(12-3-1)33-31-16-6-7-19-32(31)37-36(38-33)26-14-8-13-25(22-26)28-17-9-18-29-30-21-20-23-10-4-5-15-27(23)34(30)39-35(28)29/h1-22,33H/q-1.
What are the key properties of 2-(3-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-4-phenyl-4H-quinazolin-3-ide?
2-(3-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-4-phenyl-4H-quinazolin-3-ide has a molecular weight of 515.66 g/mol, XLogP of 10.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-4-phenyl-4H-quinazolin-3-ide is sourced from PubChem (CID 142294261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).