2-(8,9-dihydrodibenzothiophen-2-yl)-4-(7-methylnaphtho[1,2-b][1]benzothiol-9-yl)-6-(4-phenylphenyl)-1,3,5-triazine

C44H29N3S2 — CID 155034946

IUPAC2-(8,9-dihydrodibenzothiophen-2-yl)-4-(7-methylnaphtho[1,2-b][1]benzothiol-9-yl)-6-(4-phenylphenyl)-1,3,5-triazine
SMILESCc1cc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc4sc5c(c4c3)CCC=C5)n2)cc2sc3c4ccccc4ccc3c12
InChIInChI=1S/C44H29N3S2/c1-26-23-32(25-39-40(26)35-21-19-29-11-5-6-12-33(29)41(35)49-39)44-46-42(30-17-15-28(16-18-30)27-9-3-2-4-10-27)45-43(47-44)31-20-22-38-36(24-31)34-13-7-8-14-37(34)48-38/h2-6,8-12,14-25H,7,13H2,1H3
InChIKeyBQCFGBLRCXRGEJ-UHFFFAOYSA-N
MW663.87 g/mol
LogP12.54
Rot. Bonds4

About 2-(8,9-dihydrodibenzothiophen-2-yl)-4-(7-methylnaphtho[1,2-b][1]benzothiol-9-yl)-6-(4-phenylphenyl)-1,3,5-triazine

2-(8,9-dihydrodibenzothiophen-2-yl)-4-(7-methylnaphtho[1,2-b][1]benzothiol-9-yl)-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 155034946) has the molecular formula C44H29N3S2 and a molecular weight of 663.87 g/mol. Its IUPAC name is 2-(8,9-dihydrodibenzothiophen-2-yl)-4-(7-methylnaphtho[1,2-b][1]benzothiol-9-yl)-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(8,9-dihydrodibenzothiophen-2-yl)-4-(7-methylnaphtho[1,2-b][1]benzothiol-9-yl)-6-(4-phenylphenyl)-1,3,5-triazine
PubChem CID155034946
Molecular FormulaC44H29N3S2
Molecular Weight663.87 g/mol
Exact Mass663.18
IUPAC Name2-(8,9-dihydrodibenzothiophen-2-yl)-4-(7-methylnaphtho[1,2-b][1]benzothiol-9-yl)-6-(4-phenylphenyl)-1,3,5-triazine
SMILESCc1cc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc4sc5c(c4c3)CCC=C5)n2)cc2sc3c4ccccc4ccc3c12
InChIInChI=1S/C44H29N3S2/c1-26-23-32(25-39-40(26)35-21-19-29-11-5-6-12-33(29)41(35)49-39)44-46-42(30-17-15-28(16-18-30)27-9-3-2-4-10-27)45-43(47-44)31-20-22-38-36(24-31)34-13-7-8-14-37(34)48-38/h2-6,8-12,14-25H,7,13H2,1H3
InChIKeyBQCFGBLRCXRGEJ-UHFFFAOYSA-N
XLogP12.54
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.87
LogP ≤ 512.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-(10,15,25-trithiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1(24),2,4,6,8,11(23),12,14(22),16(21),17,19-undecaen-18-yl)-1,3,5-triazine
CID 162700587
N-(3-phenanthren-3-ylphenyl)-N-(4-phenanthren-3-ylphenyl)-8,9-dihydrodibenzothiophen-3-amine
CID 142614622
2-dibenzothiophen-1-yl-4-[7-(8,9-dihydrodibenzothiophen-1-yl)dibenzofuran-1-yl]-6-naphthalen-2-yl-1,3,5-triazine
CID 170011861
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-3-yl-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine
CID 155473967
2-(4-naphthalen-2-ylphenyl)-4-naphtho[2,1-b][1]benzothiol-9-yl-6-phenyl-1,3,5-triazine
CID 166042775
2-chloro-4-naphtho[1,2-b][1]benzothiol-8-yl-6-[3-(7-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
CID 168845132
2-dibenzofuran-3-yl-4-naphtho[1,2-b][1]benzothiol-7-yl-6-phenyl-1,3,5-triazine
CID 162504545
2-(6-butan-2-yl-9-methyl-4-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl)-4-[4-(4-methylphenyl)phenyl]-6-phenyl-1,3,5-triazine;2-methylcyclohexa-1,3-diene
CID 162733365
2-benzo[c]phenanthren-2-yl-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 157427505
2-dibenzothiophen-2-yl-4-phenyl-6-(7-phenyldibenzothiophen-3-yl)-1,3,5-triazine
CID 171597129
2-(7-dibenzothiophen-2-yldibenzothiophen-3-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 155377206

Frequently Asked Questions

What is the IUPAC name of 2-(8,9-dihydrodibenzothiophen-2-yl)-4-(7-methylnaphtho[1,2-b][1]benzothiol-9-yl)-6-(4-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-(8,9-dihydrodibenzothiophen-2-yl)-4-(7-methylnaphtho[1,2-b][1]benzothiol-9-yl)-6-(4-phenylphenyl)-1,3,5-triazine (CID 155034946) is 2-(8,9-dihydrodibenzothiophen-2-yl)-4-(7-methylnaphtho[1,2-b][1]benzothiol-9-yl)-6-(4-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-(8,9-dihydrodibenzothiophen-2-yl)-4-(7-methylnaphtho[1,2-b][1]benzothiol-9-yl)-6-(4-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-(8,9-dihydrodibenzothiophen-2-yl)-4-(7-methylnaphtho[1,2-b][1]benzothiol-9-yl)-6-(4-phenylphenyl)-1,3,5-triazine is Cc1cc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc4sc5c(c4c3)CCC=C5)n2)cc2sc3c4ccccc4ccc3c12.
What is the InChIKey of 2-(8,9-dihydrodibenzothiophen-2-yl)-4-(7-methylnaphtho[1,2-b][1]benzothiol-9-yl)-6-(4-phenylphenyl)-1,3,5-triazine?
The InChIKey is BQCFGBLRCXRGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29N3S2/c1-26-23-32(25-39-40(26)35-21-19-29-11-5-6-12-33(29)41(35)49-39)44-46-42(30-17-15-28(16-18-30)27-9-3-2-4-10-27)45-43(47-44)31-20-22-38-36(24-31)34-13-7-8-14-37(34)48-38/h2-6,8-12,14-25H,7,13H2,1H3.
What are the key properties of 2-(8,9-dihydrodibenzothiophen-2-yl)-4-(7-methylnaphtho[1,2-b][1]benzothiol-9-yl)-6-(4-phenylphenyl)-1,3,5-triazine?
2-(8,9-dihydrodibenzothiophen-2-yl)-4-(7-methylnaphtho[1,2-b][1]benzothiol-9-yl)-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 663.87 g/mol, XLogP of 12.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8,9-dihydrodibenzothiophen-2-yl)-4-(7-methylnaphtho[1,2-b][1]benzothiol-9-yl)-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 155034946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).