2-naphtho[2,1-b][1]benzothiol-3-yl-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine

C39H23N3S — CID 155473967

IUPAC2-naphtho[2,1-b][1]benzothiol-3-yl-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc4c(ccc5sc6ccccc6c54)c3)nc(-c3ccc4ccc5ccccc5c4c3)n2)cc1
InChIInChI=1S/C39H23N3S/c1-2-9-26(10-3-1)37-40-38(28-18-20-31-27(22-28)19-21-35-36(31)32-12-6-7-13-34(32)43-35)42-39(41-37)29-17-16-25-15-14-24-8-4-5-11-30(24)33(25)23-29/h1-23H
InChIKeyQCYIXNMYOXPJPT-UHFFFAOYSA-N
MW565.70 g/mol
LogP10.70
Rot. Bonds3

About 2-naphtho[2,1-b][1]benzothiol-3-yl-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine

2-naphtho[2,1-b][1]benzothiol-3-yl-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine (PubChem CID 155473967) has the molecular formula C39H23N3S and a molecular weight of 565.70 g/mol. Its IUPAC name is 2-naphtho[2,1-b][1]benzothiol-3-yl-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-naphtho[2,1-b][1]benzothiol-3-yl-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine
PubChem CID155473967
Molecular FormulaC39H23N3S
Molecular Weight565.70 g/mol
Exact Mass565.16
IUPAC Name2-naphtho[2,1-b][1]benzothiol-3-yl-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc4c(ccc5sc6ccccc6c54)c3)nc(-c3ccc4ccc5ccccc5c4c3)n2)cc1
InChIInChI=1S/C39H23N3S/c1-2-9-26(10-3-1)37-40-38(28-18-20-31-27(22-28)19-21-35-36(31)32-12-6-7-13-34(32)43-35)42-39(41-37)29-17-16-25-15-14-24-8-4-5-11-30(24)33(25)23-29/h1-23H
InChIKeyQCYIXNMYOXPJPT-UHFFFAOYSA-N
XLogP10.70
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.70
LogP ≤ 510.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-[3-(3-naphtho[2,1-b][1]benzothiol-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 134430175
2-naphtho[2,1-b][1]benzothiol-1-yl-4,6-diphenyl-1,3,5-triazine;2-naphtho[2,1-b][1]benzothiol-2-yl-4,6-diphenyl-1,3,5-triazine;2-naphtho[2,1-b][1]benzothiol-3-yl-4,6-diphenyl-1,3,5-triazine;2-naphtho[2,1-b][1]benzothiol-4-yl-4,6-diphenyl-1,3,5-triazine
CID 162207271
2-phenyl-4-(4-phenylphenyl)-6-(18-thiahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-6-yl)-1,3,5-triazine
CID 164721675
2-(8-chrysen-2-yldibenzothiophen-1-yl)-4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazine
CID 155762434
2-(4-naphthalen-2-ylphenyl)-4-naphtho[2,1-b][1]benzothiol-9-yl-6-phenyl-1,3,5-triazine
CID 166042775
2,4-dinaphthalen-1-yl-6-naphtho[2,1-b][1]benzothiol-2-yl-1,3,5-triazine;2,4-dinaphthalen-2-yl-6-naphtho[2,1-b][1]benzothiol-4-yl-1,3,5-triazine;2-naphthalen-1-yl-4-naphthalen-2-yl-6-naphtho[2,1-b][1]benzothiol-3-yl-1,3,5-triazine;2-naphthalen-1-yl-4-naphtho[2,1-b][1]benzothiol-1-yl-6-phenyl-1,3,5-triazine
CID 159219658
2-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-4-(4-phenanthren-2-ylphenyl)-6-phenyl-1,3,5-triazine
CID 163604911
2-(1-phenanthren-2-yldibenzothiophen-3-yl)-4,6-diphenyl-1,3,5-triazine
CID 174328600
2-[4-[2-(4-phenanthren-2-ylphenyl)dibenzothiophen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 142491022
2-(8-dibenzothiophen-1-ylnaphthalen-2-yl)-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine
CID 146367339
2-phenanthren-2-yl-4-(9-phenyldibenzothiophen-3-yl)-6-(4-phenylphenyl)-1,3,5-triazine;2-(9-phenyldibenzothiophen-3-yl)-4-(4-phenylphenyl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine;2-(9-phenyldibenzothiophen-3-yl)-4-(4-phenylphenyl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 165094130
2-phenyl-4-(4-phenylphenyl)-6-(22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-5-yl)-1,3,5-triazine
CID 152878065

Frequently Asked Questions

What is the IUPAC name of 2-naphtho[2,1-b][1]benzothiol-3-yl-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-naphtho[2,1-b][1]benzothiol-3-yl-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine (CID 155473967) is 2-naphtho[2,1-b][1]benzothiol-3-yl-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-naphtho[2,1-b][1]benzothiol-3-yl-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-naphtho[2,1-b][1]benzothiol-3-yl-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccc4c(ccc5sc6ccccc6c54)c3)nc(-c3ccc4ccc5ccccc5c4c3)n2)cc1.
What is the InChIKey of 2-naphtho[2,1-b][1]benzothiol-3-yl-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine?
The InChIKey is QCYIXNMYOXPJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23N3S/c1-2-9-26(10-3-1)37-40-38(28-18-20-31-27(22-28)19-21-35-36(31)32-12-6-7-13-34(32)43-35)42-39(41-37)29-17-16-25-15-14-24-8-4-5-11-30(24)33(25)23-29/h1-23H.
What are the key properties of 2-naphtho[2,1-b][1]benzothiol-3-yl-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine?
2-naphtho[2,1-b][1]benzothiol-3-yl-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine has a molecular weight of 565.70 g/mol, XLogP of 10.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphtho[2,1-b][1]benzothiol-3-yl-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 155473967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).