6-[3-[4-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline

C56H38N6 — CID 163549053

IUPAC6-[3-[4-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline
SMILESC1=CC2c3ccccc3N(c3cccc(-c4nc(-c5ccccc5)nc(-c5cccc(-c6c(-c7ccccc7)n7ncc(-c8ccccc8)c7c7ccccc67)c5)n4)c3)C2C=C1
InChIInChI=1S/C56H38N6/c1-4-18-37(19-5-1)48-36-57-62-52(38-20-6-2-7-21-38)51(46-30-10-11-31-47(46)53(48)62)40-24-16-25-41(34-40)55-58-54(39-22-8-3-9-23-39)59-56(60-55)42-26-17-27-43(35-42)61-49-32-14-12-28-44(49)45-29-13-15-33-50(45)61/h1-36,44,49H
InChIKeyFHMGOKVTNMQMMH-UHFFFAOYSA-N
MW794.96 g/mol
LogP13.40
Rot. Bonds7

About 6-[3-[4-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline

6-[3-[4-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline (PubChem CID 163549053) has the molecular formula C56H38N6 and a molecular weight of 794.96 g/mol. Its IUPAC name is 6-[3-[4-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline.

Molecular Properties

Compound Name6-[3-[4-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline
PubChem CID163549053
Molecular FormulaC56H38N6
Molecular Weight794.96 g/mol
Exact Mass794.32
IUPAC Name6-[3-[4-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline
SMILESC1=CC2c3ccccc3N(c3cccc(-c4nc(-c5ccccc5)nc(-c5cccc(-c6c(-c7ccccc7)n7ncc(-c8ccccc8)c7c7ccccc67)c5)n4)c3)C2C=C1
InChIInChI=1S/C56H38N6/c1-4-18-37(19-5-1)48-36-57-62-52(38-20-6-2-7-21-38)51(46-30-10-11-31-47(46)53(48)62)40-24-16-25-41(34-40)55-58-54(39-22-8-3-9-23-39)59-56(60-55)42-26-17-27-43(35-42)61-49-32-14-12-28-44(49)45-29-13-15-33-50(45)61/h1-36,44,49H
InChIKeyFHMGOKVTNMQMMH-UHFFFAOYSA-N
XLogP13.40
TPSA59.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.96
LogP ≤ 513.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[3-[4-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline with MolForge

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Related Compounds

1,5-diphenyl-6-[4-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]pyrazolo[5,1-a]isoquinoline
CID 155158969
6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 155029490
10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenyl-5b,9a-dihydropyrazolo[4,5-a]carbazole
CID 144976056
9-[2-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4a,9a-dihydrocarbazole
CID 166918873
9-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4b,8a-dihydrocarbazol-3-yl]carbazole
CID 146530782
9-[9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]dibenzothiophen-3-yl]-4a,9a-dihydrocarbazole
CID 170086538
4-(4a,9a-dihydrocarbazol-9-yl)-9-[3-[4-[3-(4-carbazol-9-ylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole
CID 134187059
1,5-diphenyl-6-[4-[2-phenyl-6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]pyrazolo[5,1-a]isoquinoline
CID 155159633
(4aR)-12-(3-phenylphenyl)-11-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-4a,12a-dihydroindolo[2,3-a]carbazole
CID 170023088
1,5-diphenyl-6-(2-phenylquinazolin-4-yl)pyrazolo[5,1-a]isoquinoline
CID 155158470
2-[3-(1,5-diphenylpyrazolo[5,1-a]isoquinolin-6-yl)phenyl]-9-phenyl-1,10-phenanthroline
CID 155159026
6-[4-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline;6-[3-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline;6-[3-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline;6-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 158303621

Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline?
The IUPAC name of 6-[3-[4-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline (CID 163549053) is 6-[3-[4-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline.
What is the SMILES notation for 6-[3-[4-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline?
The canonical SMILES for 6-[3-[4-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline is C1=CC2c3ccccc3N(c3cccc(-c4nc(-c5ccccc5)nc(-c5cccc(-c6c(-c7ccccc7)n7ncc(-c8ccccc8)c7c7ccccc67)c5)n4)c3)C2C=C1.
What is the InChIKey of 6-[3-[4-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline?
The InChIKey is FHMGOKVTNMQMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H38N6/c1-4-18-37(19-5-1)48-36-57-62-52(38-20-6-2-7-21-38)51(46-30-10-11-31-47(46)53(48)62)40-24-16-25-41(34-40)55-58-54(39-22-8-3-9-23-39)59-56(60-55)42-26-17-27-43(35-42)61-49-32-14-12-28-44(49)45-29-13-15-33-50(45)61/h1-36,44,49H.
What are the key properties of 6-[3-[4-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline?
6-[3-[4-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline has a molecular weight of 794.96 g/mol, XLogP of 13.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline is sourced from PubChem (CID 163549053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).