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

C43H29N3S — CID 167032919

IUPAC2-cyclohexa-1,5-dien-1-yl-4-[3-(3-naphtho[1,2-b][1]benzothiol-4-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine
SMILESC1=CC(c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5cccc6c5ccc5c7ccccc7sc65)c4)c3)n2)=CCC1
InChIInChI=1S/C43H29N3S/c1-3-12-28(13-4-1)41-44-42(29-14-5-2-6-15-29)46-43(45-41)33-19-10-17-31(27-33)30-16-9-18-32(26-30)34-21-11-22-37-35(34)24-25-38-36-20-7-8-23-39(36)47-40(37)38/h1,3-5,7-27H,2,6H2
InChIKeyDAPKDOKNLRDOSM-UHFFFAOYSA-N
MW619.79 g/mol
LogP11.79
Rot. Bonds5

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

2-cyclohexa-1,5-dien-1-yl-4-[3-(3-naphtho[1,2-b][1]benzothiol-4-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine (PubChem CID 167032919) has the molecular formula C43H29N3S and a molecular weight of 619.79 g/mol. Its IUPAC name is 2-cyclohexa-1,5-dien-1-yl-4-[3-(3-naphtho[1,2-b][1]benzothiol-4-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-cyclohexa-1,5-dien-1-yl-4-[3-(3-naphtho[1,2-b][1]benzothiol-4-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine
PubChem CID167032919
Molecular FormulaC43H29N3S
Molecular Weight619.79 g/mol
Exact Mass619.21
IUPAC Name2-cyclohexa-1,5-dien-1-yl-4-[3-(3-naphtho[1,2-b][1]benzothiol-4-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine
SMILESC1=CC(c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5cccc6c5ccc5c7ccccc7sc65)c4)c3)n2)=CCC1
InChIInChI=1S/C43H29N3S/c1-3-12-28(13-4-1)41-44-42(29-14-5-2-6-15-29)46-43(45-41)33-19-10-17-31(27-33)30-16-9-18-32(26-30)34-21-11-22-37-35(34)24-25-38-36-20-7-8-23-39(36)47-40(37)38/h1,3-5,7-27H,2,6H2
InChIKeyDAPKDOKNLRDOSM-UHFFFAOYSA-N
XLogP11.79
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.79
LogP ≤ 511.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-[3-[3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-5-dibenzothiophen-4-ylphenyl]carbazole
CID 145094247
3-[3-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-5-dibenzothiophen-4-ylphenyl]-9-phenylcarbazole;ethane
CID 145094277
2-cyclohexa-1,5-dien-1-yl-4-[8-(4-phenanthren-3-ylnaphthalen-1-yl)dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazine
CID 134198841
2-naphtho[1,2-b][1]benzothiol-4-yl-4,6-diphenyl-1,3,5-triazine
CID 146658673
2-(4-dibenzothiophen-4-ylphenyl)-4-(3-phenylphenyl)-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 168850283
2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[3-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 142425260
2-cyclohexa-1,5-dien-1-yl-4-phenyl-6-[8-[3-[2-(4-phenylphenyl)phenyl]phenyl]-2,3-dihydrodibenzothiophen-1-yl]-1,3,5-triazine
CID 134198977
2-cyclohexa-1,5-dien-1-yl-4-(4-dibenzofuran-1-ylnaphthalen-2-yl)-6-dibenzothiophen-4-yl-1,3,5-triazine
CID 167182673
2-dibenzothiophen-4-yl-4-(3-naphthalen-1-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 139441909
2-dibenzothiophen-4-yl-4-phenyl-6-[3-[4-(4-phenylphenyl)naphthalen-1-yl]phenyl]-1,3,5-triazine
CID 147261190
2-[3-(8-dibenzothiophen-2-yldibenzothiophen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 122679618
2-dibenzothiophen-4-yl-4-[4-(3-phenylphenyl)naphthalen-1-yl]-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 155481333

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,5-dien-1-yl-4-[3-(3-naphtho[1,2-b][1]benzothiol-4-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-cyclohexa-1,5-dien-1-yl-4-[3-(3-naphtho[1,2-b][1]benzothiol-4-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine (CID 167032919) is 2-cyclohexa-1,5-dien-1-yl-4-[3-(3-naphtho[1,2-b][1]benzothiol-4-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-cyclohexa-1,5-dien-1-yl-4-[3-(3-naphtho[1,2-b][1]benzothiol-4-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-cyclohexa-1,5-dien-1-yl-4-[3-(3-naphtho[1,2-b][1]benzothiol-4-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine is C1=CC(c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5cccc6c5ccc5c7ccccc7sc65)c4)c3)n2)=CCC1.
What is the InChIKey of 2-cyclohexa-1,5-dien-1-yl-4-[3-(3-naphtho[1,2-b][1]benzothiol-4-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine?
The InChIKey is DAPKDOKNLRDOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H29N3S/c1-3-12-28(13-4-1)41-44-42(29-14-5-2-6-15-29)46-43(45-41)33-19-10-17-31(27-33)30-16-9-18-32(26-30)34-21-11-22-37-35(34)24-25-38-36-20-7-8-23-39(36)47-40(37)38/h1,3-5,7-27H,2,6H2.
What are the key properties of 2-cyclohexa-1,5-dien-1-yl-4-[3-(3-naphtho[1,2-b][1]benzothiol-4-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine?
2-cyclohexa-1,5-dien-1-yl-4-[3-(3-naphtho[1,2-b][1]benzothiol-4-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine has a molecular weight of 619.79 g/mol, XLogP of 11.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,5-dien-1-yl-4-[3-(3-naphtho[1,2-b][1]benzothiol-4-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 167032919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).