2-phenyl-5-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-f][1,3]benzothiazole

C44H26N4S2 — CID 171455938

IUPAC2-phenyl-5-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-f][1,3]benzothiazole
SMILESc1ccc(-c2ccc3ccc(-c4nc(-c5ccccc5)nc(-c5cccc6sc7cc8nc(-c9ccccc9)sc8cc7c56)n4)cc3c2)cc1
InChIInChI=1S/C44H26N4S2/c1-4-11-27(12-5-1)31-21-19-28-20-22-32(24-33(28)23-31)42-46-41(29-13-6-2-7-14-29)47-43(48-42)34-17-10-18-37-40(34)35-25-39-36(26-38(35)49-37)45-44(50-39)30-15-8-3-9-16-30/h1-26H
InChIKeyPPBOHLCLCGBWLP-UHFFFAOYSA-N
MW674.85 g/mol
LogP12.34
Rot. Bonds5

About 2-phenyl-5-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-f][1,3]benzothiazole

2-phenyl-5-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-f][1,3]benzothiazole (PubChem CID 171455938) has the molecular formula C44H26N4S2 and a molecular weight of 674.85 g/mol. Its IUPAC name is 2-phenyl-5-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-f][1,3]benzothiazole.

Molecular Properties

Compound Name2-phenyl-5-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-f][1,3]benzothiazole
PubChem CID171455938
Molecular FormulaC44H26N4S2
Molecular Weight674.85 g/mol
Exact Mass674.16
IUPAC Name2-phenyl-5-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-f][1,3]benzothiazole
SMILESc1ccc(-c2ccc3ccc(-c4nc(-c5ccccc5)nc(-c5cccc6sc7cc8nc(-c9ccccc9)sc8cc7c56)n4)cc3c2)cc1
InChIInChI=1S/C44H26N4S2/c1-4-11-27(12-5-1)31-21-19-28-20-22-32(24-33(28)23-31)42-46-41(29-13-6-2-7-14-29)47-43(48-42)34-17-10-18-37-40(34)35-25-39-36(26-38(35)49-37)45-44(50-39)30-15-8-3-9-16-30/h1-26H
InChIKeyPPBOHLCLCGBWLP-UHFFFAOYSA-N
XLogP12.34
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.85
LogP ≤ 512.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-phenyl-5-[4-phenyl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-f][1,3]benzothiazole
CID 171456417
2-(4-phenylphenyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-f][1,3]benzothiazole
CID 171456256
5-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazole
CID 171455522
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazole
CID 171455774
2-phenyl-5-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-f][1,3]benzothiazole
CID 167128538
8-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(4-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzothiazole
CID 171456461
2-[3-(4-naphthalen-2-ylphenyl)phenyl]-4-naphtho[2,3-b][1]benzothiol-1-yl-6-phenyl-1,3,5-triazine
CID 169053871
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-naphthalen-2-yl-5-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-f][1,3]benzothiazole
CID 167127873
2-(4-naphthalen-2-ylphenyl)-4-phenyl-6-(7-phenyldibenzothiophen-1-yl)-1,3,5-triazine
CID 154934432
2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3-benzothiazole
CID 148966592
2-phenyl-5-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-f][1,3]benzoxazole
CID 171455542

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-f][1,3]benzothiazole?
The IUPAC name of 2-phenyl-5-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-f][1,3]benzothiazole (CID 171455938) is 2-phenyl-5-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-f][1,3]benzothiazole.
What is the SMILES notation for 2-phenyl-5-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-f][1,3]benzothiazole?
The canonical SMILES for 2-phenyl-5-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-f][1,3]benzothiazole is c1ccc(-c2ccc3ccc(-c4nc(-c5ccccc5)nc(-c5cccc6sc7cc8nc(-c9ccccc9)sc8cc7c56)n4)cc3c2)cc1.
What is the InChIKey of 2-phenyl-5-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-f][1,3]benzothiazole?
The InChIKey is PPBOHLCLCGBWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4S2/c1-4-11-27(12-5-1)31-21-19-28-20-22-32(24-33(28)23-31)42-46-41(29-13-6-2-7-14-29)47-43(48-42)34-17-10-18-37-40(34)35-25-39-36(26-38(35)49-37)45-44(50-39)30-15-8-3-9-16-30/h1-26H.
What are the key properties of 2-phenyl-5-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-f][1,3]benzothiazole?
2-phenyl-5-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-f][1,3]benzothiazole has a molecular weight of 674.85 g/mol, XLogP of 12.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-f][1,3]benzothiazole is sourced from PubChem (CID 171455938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).