2-cyclohexa-1,5-dien-1-yl-4-[8-(4-phenanthren-3-ylnaphthalen-1-yl)dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazine

C51H33N3S — CID 134198841

IUPAC2-cyclohexa-1,5-dien-1-yl-4-[8-(4-phenanthren-3-ylnaphthalen-1-yl)dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazine
SMILESC1=CC(c2nc(-c3ccccc3)nc(-c3cccc4sc5ccc(-c6ccc(-c7ccc8ccc9ccccc9c8c7)c7ccccc67)cc5c34)n2)=CCC1
InChIInChI=1S/C51H33N3S/c1-3-13-34(14-4-1)49-52-50(35-15-5-2-6-16-35)54-51(53-49)43-20-11-21-47-48(43)45-31-37(26-29-46(45)55-47)40-28-27-39(41-18-9-10-19-42(40)41)36-25-24-33-23-22-32-12-7-8-17-38(32)44(33)30-36/h1,3-5,7-31H,2,6H2
InChIKeySUDKGZFUKFXJKS-UHFFFAOYSA-N
MW719.91 g/mol
LogP14.10
Rot. Bonds5

About 2-cyclohexa-1,5-dien-1-yl-4-[8-(4-phenanthren-3-ylnaphthalen-1-yl)dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazine

2-cyclohexa-1,5-dien-1-yl-4-[8-(4-phenanthren-3-ylnaphthalen-1-yl)dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazine (PubChem CID 134198841) has the molecular formula C51H33N3S and a molecular weight of 719.91 g/mol. Its IUPAC name is 2-cyclohexa-1,5-dien-1-yl-4-[8-(4-phenanthren-3-ylnaphthalen-1-yl)dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-cyclohexa-1,5-dien-1-yl-4-[8-(4-phenanthren-3-ylnaphthalen-1-yl)dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazine
PubChem CID134198841
Molecular FormulaC51H33N3S
Molecular Weight719.91 g/mol
Exact Mass719.24
IUPAC Name2-cyclohexa-1,5-dien-1-yl-4-[8-(4-phenanthren-3-ylnaphthalen-1-yl)dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazine
SMILESC1=CC(c2nc(-c3ccccc3)nc(-c3cccc4sc5ccc(-c6ccc(-c7ccc8ccc9ccccc9c8c7)c7ccccc67)cc5c34)n2)=CCC1
InChIInChI=1S/C51H33N3S/c1-3-13-34(14-4-1)49-52-50(35-15-5-2-6-16-35)54-51(53-49)43-20-11-21-47-48(43)45-31-37(26-29-46(45)55-47)40-28-27-39(41-18-9-10-19-42(40)41)36-25-24-33-23-22-32-12-7-8-17-38(32)44(33)30-36/h1,3-5,7-31H,2,6H2
InChIKeySUDKGZFUKFXJKS-UHFFFAOYSA-N
XLogP14.10
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.91
LogP ≤ 514.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-cyclohexa-1,5-dien-1-yl-4-[8-(4-phenanthren-3-ylnaphthalen-1-yl)dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazine with MolForge

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Related Compounds

2-[6-(8-cyclohexa-1,5-dien-1-yldibenzothiophen-1-yl)dibenzofuran-1-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 166744472
2-(8-chrysen-2-yldibenzothiophen-1-yl)-4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazine
CID 155762434
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
2-(8-chrysen-6-yldibenzothiophen-1-yl)-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine
CID 134199393
2-dibenzothiophen-2-yl-4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-6-phenyl-1,3,5-triazine
CID 155050063
2,4-diphenyl-6-[8-[2-(4-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 140946773
2-cyclohexa-1,5-dien-1-yl-4-[4-(7-naphthalen-1-yldibenzofuran-1-yl)naphthalen-1-yl]-6-phenyl-1,3,5-triazine
CID 167184344
2,4-diphenyl-6-[8-[3-[3-(3-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 134199031
2-[4-(8-phenanthren-9-yldibenzothiophen-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 140946720
2-[8-(3,4-diphenylphenyl)dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 134198722
2,4-diphenyl-6-[8-[3-(2-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine;2,4-diphenyl-6-[8-[3-(3-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine;2,4-diphenyl-6-[8-[4-[4-(4-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 159903091
2-(9-dibenzothiophen-2-yldibenzofuran-1-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
CID 167007911

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,5-dien-1-yl-4-[8-(4-phenanthren-3-ylnaphthalen-1-yl)dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazine?
The IUPAC name of 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) is 2-cyclohexa-1,5-dien-1-yl-4-[8-(4-phenanthren-3-ylnaphthalen-1-yl)dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-cyclohexa-1,5-dien-1-yl-4-[8-(4-phenanthren-3-ylnaphthalen-1-yl)dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-cyclohexa-1,5-dien-1-yl-4-[8-(4-phenanthren-3-ylnaphthalen-1-yl)dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazine is C1=CC(c2nc(-c3ccccc3)nc(-c3cccc4sc5ccc(-c6ccc(-c7ccc8ccc9ccccc9c8c7)c7ccccc67)cc5c34)n2)=CCC1.
What is the InChIKey of 2-cyclohexa-1,5-dien-1-yl-4-[8-(4-phenanthren-3-ylnaphthalen-1-yl)dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazine?
The InChIKey is SUDKGZFUKFXJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33N3S/c1-3-13-34(14-4-1)49-52-50(35-15-5-2-6-16-35)54-51(53-49)43-20-11-21-47-48(43)45-31-37(26-29-46(45)55-47)40-28-27-39(41-18-9-10-19-42(40)41)36-25-24-33-23-22-32-12-7-8-17-38(32)44(33)30-36/h1,3-5,7-31H,2,6H2.
What are the key properties of 2-cyclohexa-1,5-dien-1-yl-4-[8-(4-phenanthren-3-ylnaphthalen-1-yl)dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazine?
2-cyclohexa-1,5-dien-1-yl-4-[8-(4-phenanthren-3-ylnaphthalen-1-yl)dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazine has a molecular weight of 719.91 g/mol, XLogP of 14.10, 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-[8-(4-phenanthren-3-ylnaphthalen-1-yl)dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 134198841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).