3-[4-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6,10-diphenylphenanthridine

C58H36N4S — CID 146549899

IUPAC3-[4-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6,10-diphenylphenanthridine
SMILESc1ccc(-c2nc(-c3ccc(-c4ccc5c(c4)nc(-c4ccccc4)c4cccc(-c6ccccc6)c45)cc3)nc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)n2)cc1
InChIInChI=1S/C58H36N4S/c1-4-14-38(15-5-1)45-21-12-24-50-53(45)49-35-34-44(36-51(49)59-54(50)40-16-6-2-7-17-40)37-26-30-42(31-27-37)57-60-56(41-18-8-3-9-19-41)61-58(62-57)43-32-28-39(29-33-43)46-22-13-23-48-47-20-10-11-25-52(47)63-55(46)48/h1-36H
InChIKeyFTQPSKBRRISELM-UHFFFAOYSA-N
MW821.02 g/mol
LogP15.61
Rot. Bonds7

About 3-[4-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6,10-diphenylphenanthridine

3-[4-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6,10-diphenylphenanthridine (PubChem CID 146549899) has the molecular formula C58H36N4S and a molecular weight of 821.02 g/mol. Its IUPAC name is 3-[4-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6,10-diphenylphenanthridine.

Molecular Properties

Compound Name3-[4-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6,10-diphenylphenanthridine
PubChem CID146549899
Molecular FormulaC58H36N4S
Molecular Weight821.02 g/mol
Exact Mass820.27
IUPAC Name3-[4-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6,10-diphenylphenanthridine
SMILESc1ccc(-c2nc(-c3ccc(-c4ccc5c(c4)nc(-c4ccccc4)c4cccc(-c6ccccc6)c45)cc3)nc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)n2)cc1
InChIInChI=1S/C58H36N4S/c1-4-14-38(15-5-1)45-21-12-24-50-53(45)49-35-34-44(36-51(49)59-54(50)40-16-6-2-7-17-40)37-26-30-42(31-27-37)57-60-56(41-18-8-3-9-19-41)61-58(62-57)43-32-28-39(29-33-43)46-22-13-23-48-47-20-10-11-25-52(47)63-55(46)48/h1-36H
InChIKeyFTQPSKBRRISELM-UHFFFAOYSA-N
XLogP15.61
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.02
LogP ≤ 515.61
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

3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-phenyl-6-(4-phenylphenyl)phenanthridine
CID 146548262
3-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-6,10-diphenylphenanthridine
CID 146548561
6,10-diphenyl-3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenanthridine
CID 146548609
3-(3-dibenzothiophen-4-ylphenyl)-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 159383757
9-[4-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine
CID 165383334
2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 142425247
6-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-3-phenyl-[1]benzothiolo[2,3-c]quinoline
CID 157061104
4-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-6,10-diphenylphenanthridine
CID 146549386
6-[4-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-phenyl-[1]benzofuro[3,2-c]quinoline
CID 158524980
3-(3-dibenzothiophen-4-ylphenyl)-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 158165735
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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6,10-diphenylphenanthridine?
The IUPAC name of 3-[4-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6,10-diphenylphenanthridine (CID 146549899) is 3-[4-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6,10-diphenylphenanthridine.
What is the SMILES notation for 3-[4-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6,10-diphenylphenanthridine?
The canonical SMILES for 3-[4-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6,10-diphenylphenanthridine is c1ccc(-c2nc(-c3ccc(-c4ccc5c(c4)nc(-c4ccccc4)c4cccc(-c6ccccc6)c45)cc3)nc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)n2)cc1.
What is the InChIKey of 3-[4-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6,10-diphenylphenanthridine?
The InChIKey is FTQPSKBRRISELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36N4S/c1-4-14-38(15-5-1)45-21-12-24-50-53(45)49-35-34-44(36-51(49)59-54(50)40-16-6-2-7-17-40)37-26-30-42(31-27-37)57-60-56(41-18-8-3-9-19-41)61-58(62-57)43-32-28-39(29-33-43)46-22-13-23-48-47-20-10-11-25-52(47)63-55(46)48/h1-36H.
What are the key properties of 3-[4-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6,10-diphenylphenanthridine?
3-[4-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6,10-diphenylphenanthridine has a molecular weight of 821.02 g/mol, XLogP of 15.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6,10-diphenylphenanthridine is sourced from PubChem (CID 146549899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).