6-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-h]isoquinoline

C44H26N4S — CID 174296325

IUPAC6-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-h]isoquinoline
SMILESc1ccc(-c2nc(-c3ccc(-c4cc5ccncc5c5c4ccc4ccccc45)cc3)nc(-c3ccc4c(c3)sc3ccccc34)n2)cc1
InChIInChI=1S/C44H26N4S/c1-2-9-29(10-3-1)42-46-43(48-44(47-42)32-19-20-35-34-12-6-7-13-39(34)49-40(35)25-32)30-16-14-28(15-17-30)37-24-31-22-23-45-26-38(31)41-33-11-5-4-8-27(33)18-21-36(37)41/h1-26H
InChIKeyROEZEBOEFBYILJ-UHFFFAOYSA-N
MW642.79 g/mol
LogP11.76
Rot. Bonds4

About 6-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-h]isoquinoline

6-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-h]isoquinoline (PubChem CID 174296325) has the molecular formula C44H26N4S and a molecular weight of 642.79 g/mol. Its IUPAC name is 6-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-h]isoquinoline.

Molecular Properties

Compound Name6-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-h]isoquinoline
PubChem CID174296325
Molecular FormulaC44H26N4S
Molecular Weight642.79 g/mol
Exact Mass642.19
IUPAC Name6-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-h]isoquinoline
SMILESc1ccc(-c2nc(-c3ccc(-c4cc5ccncc5c5c4ccc4ccccc45)cc3)nc(-c3ccc4c(c3)sc3ccccc34)n2)cc1
InChIInChI=1S/C44H26N4S/c1-2-9-29(10-3-1)42-46-43(48-44(47-42)32-19-20-35-34-12-6-7-13-39(34)49-40(35)25-32)30-16-14-28(15-17-30)37-24-31-22-23-45-26-38(31)41-33-11-5-4-8-27(33)18-21-36(37)41/h1-26H
InChIKeyROEZEBOEFBYILJ-UHFFFAOYSA-N
XLogP11.76
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.79
LogP ≤ 511.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-dibenzothiophen-3-yl-4-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 137393497
7-[4-[4-dibenzofuran-1-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphtho[2,1-h]isoquinoline
CID 174296972
2-dibenzothiophen-3-yl-4-phenanthren-4-yl-6-[4-(8-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazine
CID 169278876
5-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[1,2-h]isoquinoline
CID 174288208
2-[7-(2-dibenzothiophen-3-ylphenyl)dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 170192093
2-[9-(4-dibenzothiophen-1-ylphenyl)dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 170193405
2-dibenzothiophen-3-yl-4-phenyl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 156673310
2-dibenzothiophen-3-yl-4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 138654698
2-dibenzothiophen-2-yl-4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-6-phenyl-1,3,5-triazine
CID 155050112
2-phenanthren-2-yl-4-(9-phenyldibenzothiophen-3-yl)-6-(4-phenylphenyl)-1,3,5-triazine;2-(9-phenyldibenzothiophen-3-yl)-4-(4-phenylphenyl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine;2-(9-phenyldibenzothiophen-3-yl)-4-(4-phenylphenyl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 165094130
2-phenyl-4-[7-(1-phenyldibenzothiophen-3-yl)dibenzothiophen-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 170378557
2-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-4-(4-phenanthren-2-ylphenyl)-6-phenyl-1,3,5-triazine
CID 163604911

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-h]isoquinoline?
The IUPAC name of 6-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-h]isoquinoline (CID 174296325) is 6-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-h]isoquinoline.
What is the SMILES notation for 6-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-h]isoquinoline?
The canonical SMILES for 6-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-h]isoquinoline is c1ccc(-c2nc(-c3ccc(-c4cc5ccncc5c5c4ccc4ccccc45)cc3)nc(-c3ccc4c(c3)sc3ccccc34)n2)cc1.
What is the InChIKey of 6-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-h]isoquinoline?
The InChIKey is ROEZEBOEFBYILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4S/c1-2-9-29(10-3-1)42-46-43(48-44(47-42)32-19-20-35-34-12-6-7-13-39(34)49-40(35)25-32)30-16-14-28(15-17-30)37-24-31-22-23-45-26-38(31)41-33-11-5-4-8-27(33)18-21-36(37)41/h1-26H.
What are the key properties of 6-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-h]isoquinoline?
6-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-h]isoquinoline has a molecular weight of 642.79 g/mol, XLogP of 11.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-h]isoquinoline is sourced from PubChem (CID 174296325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).