2-[3-[3-(2,4-diphenyl-[1,3,5]triazino[2,1-a]isoindol-6-yl)phenyl]phenyl]-1-phenylphenanthro[9,10-b]pyrrole

C56H36N4 — CID 169053646

IUPAC2-[3-[3-(2,4-diphenyl-[1,3,5]triazino[2,1-a]isoindol-6-yl)phenyl]phenyl]-1-phenylphenanthro[9,10-b]pyrrole
SMILESc1ccc(-c2nc(-c3ccccc3)n3c(-c4cccc(-c5cccc(-c6cc7c8ccccc8c8ccccc8c7n6-c6ccccc6)c5)c4)c4ccccc4c3n2)cc1
InChIInChI=1S/C56H36N4/c1-4-18-37(19-5-1)54-57-55(38-20-6-2-7-21-38)60-52(48-32-14-15-33-49(48)56(60)58-54)42-25-17-23-40(35-42)39-22-16-24-41(34-39)51-36-50-46-30-11-10-28-44(46)45-29-12-13-31-47(45)53(50)59(51)43-26-8-3-9-27-43/h1-36H
InChIKeyRQUDJPIRFGBRCG-UHFFFAOYSA-N
MW764.93 g/mol
LogP14.47
Rot. Bonds6

About 2-[3-[3-(2,4-diphenyl-[1,3,5]triazino[2,1-a]isoindol-6-yl)phenyl]phenyl]-1-phenylphenanthro[9,10-b]pyrrole

2-[3-[3-(2,4-diphenyl-[1,3,5]triazino[2,1-a]isoindol-6-yl)phenyl]phenyl]-1-phenylphenanthro[9,10-b]pyrrole (PubChem CID 169053646) has the molecular formula C56H36N4 and a molecular weight of 764.93 g/mol. Its IUPAC name is 2-[3-[3-(2,4-diphenyl-[1,3,5]triazino[2,1-a]isoindol-6-yl)phenyl]phenyl]-1-phenylphenanthro[9,10-b]pyrrole.

Molecular Properties

Compound Name2-[3-[3-(2,4-diphenyl-[1,3,5]triazino[2,1-a]isoindol-6-yl)phenyl]phenyl]-1-phenylphenanthro[9,10-b]pyrrole
PubChem CID169053646
Molecular FormulaC56H36N4
Molecular Weight764.93 g/mol
Exact Mass764.29
IUPAC Name2-[3-[3-(2,4-diphenyl-[1,3,5]triazino[2,1-a]isoindol-6-yl)phenyl]phenyl]-1-phenylphenanthro[9,10-b]pyrrole
SMILESc1ccc(-c2nc(-c3ccccc3)n3c(-c4cccc(-c5cccc(-c6cc7c8ccccc8c8ccccc8c7n6-c6ccccc6)c5)c4)c4ccccc4c3n2)cc1
InChIInChI=1S/C56H36N4/c1-4-18-37(19-5-1)54-57-55(38-20-6-2-7-21-38)60-52(48-32-14-15-33-49(48)56(60)58-54)42-25-17-23-40(35-42)39-22-16-24-41(34-39)51-36-50-46-30-11-10-28-44(46)45-29-12-13-31-47(45)53(50)59(51)43-26-8-3-9-27-43/h1-36H
InChIKeyRQUDJPIRFGBRCG-UHFFFAOYSA-N
XLogP14.47
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.93
LogP ≤ 514.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-(2,6-diphenyl-[1,3,5]triazino[2,1-a]isoindol-4-yl)phenyl]phenyl]-3-phenylphenanthro[9,10-d]imidazole
CID 169053732
12-[3-(2,6-diphenyl-[1,3,5]triazino[2,1-a]isoindol-4-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 169053607
2-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-4,6-diphenyl-[1,3,5]triazino[2,1-a]isoindole
CID 169053567
6-[4-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]-2,4-diphenyl-[1,3,5]triazino[2,1-a]isoindole
CID 169053412
2,6-diphenyl-4-[3-[4-(4-phenylquinazolin-2-yl)phenyl]phenyl]-[1,3,5]triazino[2,1-a]isoindole
CID 169053647
10-[3-(2,6-diphenyl-[1,3,5]triazino[2,1-a]isoindol-4-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 169053721
6-[4-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]phenyl]-2,4-diphenyl-[1,3,5]triazino[2,1-a]isoindole
CID 169053538
2-[4-[4-(3,7-diphenylimidazo[4,5-b]pyridin-2-yl)phenyl]phenyl]-4,6-diphenyl-[1,3,5]triazino[2,1-a]isoindole
CID 169053664
4,9,14-tris(3-methylphenyl)-3,8,13-triphenyl-3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene
CID 139258312
2,6-diphenyl-4-[3-[3-(4-phenyl-1,2-dihydroquinolin-2-yl)phenyl]phenyl]-[1,3,5]triazino[2,1-a]isoindole
CID 169053546
2-[3-[3-(1,4-diphenyl-1H-inden-2-yl)phenyl]phenyl]-4,6-diphenyl-[1,3,5]triazino[2,1-a]isoindole
CID 169053710
20-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene
CID 90432551

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(2,4-diphenyl-[1,3,5]triazino[2,1-a]isoindol-6-yl)phenyl]phenyl]-1-phenylphenanthro[9,10-b]pyrrole?
The IUPAC name of 2-[3-[3-(2,4-diphenyl-[1,3,5]triazino[2,1-a]isoindol-6-yl)phenyl]phenyl]-1-phenylphenanthro[9,10-b]pyrrole (CID 169053646) is 2-[3-[3-(2,4-diphenyl-[1,3,5]triazino[2,1-a]isoindol-6-yl)phenyl]phenyl]-1-phenylphenanthro[9,10-b]pyrrole.
What is the SMILES notation for 2-[3-[3-(2,4-diphenyl-[1,3,5]triazino[2,1-a]isoindol-6-yl)phenyl]phenyl]-1-phenylphenanthro[9,10-b]pyrrole?
The canonical SMILES for 2-[3-[3-(2,4-diphenyl-[1,3,5]triazino[2,1-a]isoindol-6-yl)phenyl]phenyl]-1-phenylphenanthro[9,10-b]pyrrole is c1ccc(-c2nc(-c3ccccc3)n3c(-c4cccc(-c5cccc(-c6cc7c8ccccc8c8ccccc8c7n6-c6ccccc6)c5)c4)c4ccccc4c3n2)cc1.
What is the InChIKey of 2-[3-[3-(2,4-diphenyl-[1,3,5]triazino[2,1-a]isoindol-6-yl)phenyl]phenyl]-1-phenylphenanthro[9,10-b]pyrrole?
The InChIKey is RQUDJPIRFGBRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H36N4/c1-4-18-37(19-5-1)54-57-55(38-20-6-2-7-21-38)60-52(48-32-14-15-33-49(48)56(60)58-54)42-25-17-23-40(35-42)39-22-16-24-41(34-39)51-36-50-46-30-11-10-28-44(46)45-29-12-13-31-47(45)53(50)59(51)43-26-8-3-9-27-43/h1-36H.
What are the key properties of 2-[3-[3-(2,4-diphenyl-[1,3,5]triazino[2,1-a]isoindol-6-yl)phenyl]phenyl]-1-phenylphenanthro[9,10-b]pyrrole?
2-[3-[3-(2,4-diphenyl-[1,3,5]triazino[2,1-a]isoindol-6-yl)phenyl]phenyl]-1-phenylphenanthro[9,10-b]pyrrole has a molecular weight of 764.93 g/mol, XLogP of 14.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(2,4-diphenyl-[1,3,5]triazino[2,1-a]isoindol-6-yl)phenyl]phenyl]-1-phenylphenanthro[9,10-b]pyrrole is sourced from PubChem (CID 169053646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).