3-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]phenanthro[9,10-b]pyrazine

C57H33N5O — CID 176622546

IUPAC3-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]phenanthro[9,10-b]pyrazine
SMILESc1ccc(-c2nc(-c3cc(-c4cnc5c6ccccc6c6ccccc6c5n4)cc(-c4cc5ccccc5c5ccccc45)c3)nc(-c3ccc4c(c3)oc3ccccc34)n2)cc1
InChIInChI=1S/C57H33N5O/c1-2-14-34(15-3-1)55-60-56(36-26-27-46-45-22-12-13-25-51(45)63-52(46)32-36)62-57(61-55)39-29-37(49-31-35-16-4-5-17-40(35)41-18-6-7-21-44(41)49)28-38(30-39)50-33-58-53-47-23-10-8-19-42(47)43-20-9-11-24-48(43)54(53)59-50/h1-33H
InChIKeySBCQYXGNSOEUMZ-UHFFFAOYSA-N
MW803.93 g/mol
LogP14.66
Rot. Bonds5

About 3-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]phenanthro[9,10-b]pyrazine

3-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]phenanthro[9,10-b]pyrazine (PubChem CID 176622546) has the molecular formula C57H33N5O and a molecular weight of 803.93 g/mol. Its IUPAC name is 3-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name3-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]phenanthro[9,10-b]pyrazine
PubChem CID176622546
Molecular FormulaC57H33N5O
Molecular Weight803.93 g/mol
Exact Mass803.27
IUPAC Name3-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]phenanthro[9,10-b]pyrazine
SMILESc1ccc(-c2nc(-c3cc(-c4cnc5c6ccccc6c6ccccc6c5n4)cc(-c4cc5ccccc5c5ccccc45)c3)nc(-c3ccc4c(c3)oc3ccccc34)n2)cc1
InChIInChI=1S/C57H33N5O/c1-2-14-34(15-3-1)55-60-56(36-26-27-46-45-22-12-13-25-51(45)63-52(46)32-36)62-57(61-55)39-29-37(49-31-35-16-4-5-17-40(35)41-18-6-7-21-44(41)49)28-38(30-39)50-33-58-53-47-23-10-8-19-42(47)43-20-9-11-24-48(43)54(53)59-50/h1-33H
InChIKeySBCQYXGNSOEUMZ-UHFFFAOYSA-N
XLogP14.66
TPSA77.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.93
LogP ≤ 514.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-phenanthren-9-yl-5-[4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 176622471
3-[3-phenanthren-9-yl-5-[4-phenyl-6-(8-phenyldibenzofuran-1-yl)-1,3,5-triazin-2-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 176622458
3-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-5-phenanthren-9-ylphenyl]phenanthro[9,10-b]pyrazine
CID 176622556
3-[3-[4-(9,9-dimethylfluoren-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenanthren-9-ylphenyl]phenanthro[9,10-b]pyrazine
CID 176622508
5-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]quinoline
CID 154949982
4-dibenzofuran-3-yl-6-[3-phenanthren-9-yl-5-(4-pyridin-4-ylphenyl)phenyl]-2-phenylpyrimidine
CID 154949903
10-(3-dibenzofuran-2-ylphenyl)-3-phenylphenanthro[9,10-b]pyrazine
CID 88858629
2-dibenzofuran-2-yl-4-[3-(8-phenanthren-9-yldibenzofuran-1-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 140946390
3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 163903392
2-(9-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-3-yl)-4,6-diphenyl-1,3,5-triazine
CID 174316224
2-dibenzofuran-2-yl-4-(7-phenanthren-9-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 166741837
2-[3-dibenzofuran-3-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 139442386

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]phenanthro[9,10-b]pyrazine?
The IUPAC name of 3-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]phenanthro[9,10-b]pyrazine (CID 176622546) is 3-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]phenanthro[9,10-b]pyrazine.
What is the SMILES notation for 3-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]phenanthro[9,10-b]pyrazine?
The canonical SMILES for 3-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]phenanthro[9,10-b]pyrazine is c1ccc(-c2nc(-c3cc(-c4cnc5c6ccccc6c6ccccc6c5n4)cc(-c4cc5ccccc5c5ccccc45)c3)nc(-c3ccc4c(c3)oc3ccccc34)n2)cc1.
What is the InChIKey of 3-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]phenanthro[9,10-b]pyrazine?
The InChIKey is SBCQYXGNSOEUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H33N5O/c1-2-14-34(15-3-1)55-60-56(36-26-27-46-45-22-12-13-25-51(45)63-52(46)32-36)62-57(61-55)39-29-37(49-31-35-16-4-5-17-40(35)41-18-6-7-21-44(41)49)28-38(30-39)50-33-58-53-47-23-10-8-19-42(47)43-20-9-11-24-48(43)54(53)59-50/h1-33H.
What are the key properties of 3-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]phenanthro[9,10-b]pyrazine?
3-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 803.93 g/mol, XLogP of 14.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 176622546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).