2-(3-naphthalen-2-ylnaphtho[1,2-b][1]benzothiol-5-yl)-4-phenyl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine

C51H31N3S — CID 176853898

IUPAC2-(3-naphthalen-2-ylnaphtho[1,2-b][1]benzothiol-5-yl)-4-phenyl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
SMILESc1ccc(-c2ccc3cc(-c4nc(-c5ccccc5)nc(-c5cc6c7ccccc7sc6c6ccc(-c7ccc8ccccc8c7)cc56)n4)ccc3c2)cc1
InChIInChI=1S/C51H31N3S/c1-3-11-32(12-4-1)36-21-22-39-29-41(24-23-37(39)28-36)50-52-49(34-14-5-2-6-15-34)53-51(54-50)46-31-45-42-17-9-10-18-47(42)55-48(45)43-26-25-40(30-44(43)46)38-20-19-33-13-7-8-16-35(33)27-38/h1-31H
InChIKeyCCEFHSCSWJPTFO-UHFFFAOYSA-N
MW717.90 g/mol
LogP14.03
Rot. Bonds5

About 2-(3-naphthalen-2-ylnaphtho[1,2-b][1]benzothiol-5-yl)-4-phenyl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine

2-(3-naphthalen-2-ylnaphtho[1,2-b][1]benzothiol-5-yl)-4-phenyl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine (PubChem CID 176853898) has the molecular formula C51H31N3S and a molecular weight of 717.90 g/mol. Its IUPAC name is 2-(3-naphthalen-2-ylnaphtho[1,2-b][1]benzothiol-5-yl)-4-phenyl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(3-naphthalen-2-ylnaphtho[1,2-b][1]benzothiol-5-yl)-4-phenyl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
PubChem CID176853898
Molecular FormulaC51H31N3S
Molecular Weight717.90 g/mol
Exact Mass717.22
IUPAC Name2-(3-naphthalen-2-ylnaphtho[1,2-b][1]benzothiol-5-yl)-4-phenyl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
SMILESc1ccc(-c2ccc3cc(-c4nc(-c5ccccc5)nc(-c5cc6c7ccccc7sc6c6ccc(-c7ccc8ccccc8c7)cc56)n4)ccc3c2)cc1
InChIInChI=1S/C51H31N3S/c1-3-11-32(12-4-1)36-21-22-39-29-41(24-23-37(39)28-36)50-52-49(34-14-5-2-6-15-34)53-51(54-50)46-31-45-42-17-9-10-18-47(42)55-48(45)43-26-25-40(30-44(43)46)38-20-19-33-13-7-8-16-35(33)27-38/h1-31H
InChIKeyCCEFHSCSWJPTFO-UHFFFAOYSA-N
XLogP14.03
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.90
LogP ≤ 514.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-naphthalen-2-yl-4-(9-naphthalen-2-ylnaphtho[1,2-b][1]benzothiol-5-yl)-6-phenyl-1,3,5-triazine
CID 171757171
2-naphthalen-2-yl-4-(3-naphtho[1,2-b][1]benzothiol-3-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine
CID 163642676
2-dibenzothiophen-4-yl-4-(3-naphthalen-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 139441895
2-dibenzothiophen-4-yl-4-naphthalen-2-yl-6-(3-phenylphenyl)-1,3,5-triazine
CID 177119517
2-dibenzothiophen-4-yl-4-(3-naphthalen-2-ylphenyl)-6-(4-naphthalen-2-ylphenyl)-1,3,5-triazine
CID 139441907
2-dibenzothiophen-4-yl-4-(4-naphthalen-2-ylphenyl)-6-[4-(7-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
CID 139441659
2-dibenzothiophen-4-yl-4-(4-phenylphenyl)-6-[6-(4-phenylphenyl)naphthalen-2-yl]-1,3,5-triazine
CID 139442046
2-dibenzothiophen-4-yl-4-(4-naphthalen-2-ylphenyl)-6-[7-(3-phenylphenyl)naphthalen-1-yl]-1,3,5-triazine
CID 139441952
2-dibenzothiophen-4-yl-4-(3-naphthalen-1-ylphenyl)-6-(3-naphthalen-2-ylphenyl)-1,3,5-triazine;2-dibenzothiophen-4-yl-4-(3-naphthalen-2-ylphenyl)-6-(4-naphthalen-2-ylphenyl)-1,3,5-triazine;2-dibenzothiophen-4-yl-4-(3-naphthalen-2-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 161018088
2-dibenzothiophen-4-yl-4-[4-(7-phenylnaphthalen-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 139441660
2-dibenzothiophen-4-yl-4-(3-phenylphenyl)-6-[6-(4-phenylphenyl)naphthalen-2-yl]-1,3,5-triazine
CID 139442031
2-dibenzothiophen-4-yl-4-(7-naphtho[2,3-b][1]benzothiol-2-ylnaphthalen-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 168744219

Frequently Asked Questions

What is the IUPAC name of 2-(3-naphthalen-2-ylnaphtho[1,2-b][1]benzothiol-5-yl)-4-phenyl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine?
The IUPAC name of 2-(3-naphthalen-2-ylnaphtho[1,2-b][1]benzothiol-5-yl)-4-phenyl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine (CID 176853898) is 2-(3-naphthalen-2-ylnaphtho[1,2-b][1]benzothiol-5-yl)-4-phenyl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine.
What is the SMILES notation for 2-(3-naphthalen-2-ylnaphtho[1,2-b][1]benzothiol-5-yl)-4-phenyl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine?
The canonical SMILES for 2-(3-naphthalen-2-ylnaphtho[1,2-b][1]benzothiol-5-yl)-4-phenyl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine is c1ccc(-c2ccc3cc(-c4nc(-c5ccccc5)nc(-c5cc6c7ccccc7sc6c6ccc(-c7ccc8ccccc8c7)cc56)n4)ccc3c2)cc1.
What is the InChIKey of 2-(3-naphthalen-2-ylnaphtho[1,2-b][1]benzothiol-5-yl)-4-phenyl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine?
The InChIKey is CCEFHSCSWJPTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3S/c1-3-11-32(12-4-1)36-21-22-39-29-41(24-23-37(39)28-36)50-52-49(34-14-5-2-6-15-34)53-51(54-50)46-31-45-42-17-9-10-18-47(42)55-48(45)43-26-25-40(30-44(43)46)38-20-19-33-13-7-8-16-35(33)27-38/h1-31H.
What are the key properties of 2-(3-naphthalen-2-ylnaphtho[1,2-b][1]benzothiol-5-yl)-4-phenyl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine?
2-(3-naphthalen-2-ylnaphtho[1,2-b][1]benzothiol-5-yl)-4-phenyl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine has a molecular weight of 717.90 g/mol, XLogP of 14.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-naphthalen-2-ylnaphtho[1,2-b][1]benzothiol-5-yl)-4-phenyl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine is sourced from PubChem (CID 176853898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).