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

C47H29N3S — CID 169053871

IUPAC2-[3-(4-naphthalen-2-ylphenyl)phenyl]-4-naphtho[2,3-b][1]benzothiol-1-yl-6-phenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3cccc(-c4ccc(-c5ccc6ccccc6c5)cc4)c3)nc(-c3cccc4sc5cc6ccccc6cc5c34)n2)cc1
InChIInChI=1S/C47H29N3S/c1-2-11-33(12-3-1)45-48-46(50-47(49-45)40-18-9-19-42-44(40)41-28-36-14-6-7-15-37(36)29-43(41)51-42)39-17-8-16-35(27-39)31-20-22-32(23-21-31)38-25-24-30-10-4-5-13-34(30)26-38/h1-29H
InChIKeyVVXDCJMBMWFLHI-UHFFFAOYSA-N
MW667.84 g/mol
LogP12.88
Rot. Bonds5

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

2-[3-(4-naphthalen-2-ylphenyl)phenyl]-4-naphtho[2,3-b][1]benzothiol-1-yl-6-phenyl-1,3,5-triazine (PubChem CID 169053871) has the molecular formula C47H29N3S and a molecular weight of 667.84 g/mol. Its IUPAC name is 2-[3-(4-naphthalen-2-ylphenyl)phenyl]-4-naphtho[2,3-b][1]benzothiol-1-yl-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-(4-naphthalen-2-ylphenyl)phenyl]-4-naphtho[2,3-b][1]benzothiol-1-yl-6-phenyl-1,3,5-triazine
PubChem CID169053871
Molecular FormulaC47H29N3S
Molecular Weight667.84 g/mol
Exact Mass667.21
IUPAC Name2-[3-(4-naphthalen-2-ylphenyl)phenyl]-4-naphtho[2,3-b][1]benzothiol-1-yl-6-phenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3cccc(-c4ccc(-c5ccc6ccccc6c5)cc4)c3)nc(-c3cccc4sc5cc6ccccc6cc5c34)n2)cc1
InChIInChI=1S/C47H29N3S/c1-2-11-33(12-3-1)45-48-46(50-47(49-45)40-18-9-19-42-44(40)41-28-36-14-6-7-15-37(36)29-43(41)51-42)39-17-8-16-35(27-39)31-20-22-32(23-21-31)38-25-24-30-10-4-5-13-34(30)26-38/h1-29H
InChIKeyVVXDCJMBMWFLHI-UHFFFAOYSA-N
XLogP12.88
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.84
LogP ≤ 512.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-naphthalen-2-ylphenyl)-4-phenyl-6-(7-phenyldibenzothiophen-1-yl)-1,3,5-triazine
CID 154934432
2-[3-[3-(3-naphtho[2,3-b][1]benzothiol-1-ylphenyl)phenyl]phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 142294258
2-phenyl-4-(7-phenylnaphthalen-2-yl)-6-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)-1,3,5-triazine
CID 166848577
2-(3-naphthalen-2-ylphenyl)-4-(4-phenylphenyl)-6-[6-(4-phenylphenyl)dibenzothiophen-1-yl]-1,3,5-triazine
CID 164808570
2-(3-naphthalen-2-ylphenyl)-4-(4-phenylphenyl)-6-[6-(3-phenylphenyl)dibenzothiophen-1-yl]-1,3,5-triazine
CID 164808507
2-dibenzothiophen-1-yl-4-naphthalen-2-yl-6-[4-(2-phenylphenyl)phenyl]-1,3,5-triazine
CID 177119775
2-naphthalen-1-yl-4-naphtho[2,3-b][1]benzothiol-1-yl-6-phenyl-1,3,5-triazine
CID 146980684
2,4-diphenyl-6-[8-[3-[3-(3-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 134199031
2-dibenzothiophen-1-yl-4-(7-naphthalen-2-ylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 176588371
2-[7-(4-naphthalen-2-ylphenyl)dibenzothiophen-3-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 171597144
2,4-di(dibenzothiophen-1-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 139304948
2,4-diphenyl-6-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 155050162

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-naphthalen-2-ylphenyl)phenyl]-4-naphtho[2,3-b][1]benzothiol-1-yl-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-[3-(4-naphthalen-2-ylphenyl)phenyl]-4-naphtho[2,3-b][1]benzothiol-1-yl-6-phenyl-1,3,5-triazine (CID 169053871) is 2-[3-(4-naphthalen-2-ylphenyl)phenyl]-4-naphtho[2,3-b][1]benzothiol-1-yl-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-[3-(4-naphthalen-2-ylphenyl)phenyl]-4-naphtho[2,3-b][1]benzothiol-1-yl-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-[3-(4-naphthalen-2-ylphenyl)phenyl]-4-naphtho[2,3-b][1]benzothiol-1-yl-6-phenyl-1,3,5-triazine is c1ccc(-c2nc(-c3cccc(-c4ccc(-c5ccc6ccccc6c5)cc4)c3)nc(-c3cccc4sc5cc6ccccc6cc5c34)n2)cc1.
What is the InChIKey of 2-[3-(4-naphthalen-2-ylphenyl)phenyl]-4-naphtho[2,3-b][1]benzothiol-1-yl-6-phenyl-1,3,5-triazine?
The InChIKey is VVXDCJMBMWFLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3S/c1-2-11-33(12-3-1)45-48-46(50-47(49-45)40-18-9-19-42-44(40)41-28-36-14-6-7-15-37(36)29-43(41)51-42)39-17-8-16-35(27-39)31-20-22-32(23-21-31)38-25-24-30-10-4-5-13-34(30)26-38/h1-29H.
What are the key properties of 2-[3-(4-naphthalen-2-ylphenyl)phenyl]-4-naphtho[2,3-b][1]benzothiol-1-yl-6-phenyl-1,3,5-triazine?
2-[3-(4-naphthalen-2-ylphenyl)phenyl]-4-naphtho[2,3-b][1]benzothiol-1-yl-6-phenyl-1,3,5-triazine has a molecular weight of 667.84 g/mol, XLogP of 12.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-naphthalen-2-ylphenyl)phenyl]-4-naphtho[2,3-b][1]benzothiol-1-yl-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 169053871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).