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

C55H35N5 — CID 169053732

IUPAC2-[4-[4-(2,6-diphenyl-[1,3,5]triazino[2,1-a]isoindol-4-yl)phenyl]phenyl]-3-phenylphenanthro[9,10-d]imidazole
SMILESc1ccc(-c2nc(-c3ccc(-c4ccc(-c5nc6c7ccccc7c7ccccc7c6n5-c5ccccc5)cc4)cc3)n3c(-c4ccccc4)c4ccccc4c3n2)cc1
InChIInChI=1S/C55H35N5/c1-4-16-38(17-5-1)50-47-26-14-15-27-48(47)55-58-52(39-18-6-2-7-19-39)57-54(60(50)55)41-34-30-37(31-35-41)36-28-32-40(33-29-36)53-56-49-45-24-12-10-22-43(45)44-23-11-13-25-46(44)51(49)59(53)42-20-8-3-9-21-42/h1-35H
InChIKeyFKSGYVYJMSBQGH-UHFFFAOYSA-N
MW765.92 g/mol
LogP13.86
Rot. Bonds6

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

2-[4-[4-(2,6-diphenyl-[1,3,5]triazino[2,1-a]isoindol-4-yl)phenyl]phenyl]-3-phenylphenanthro[9,10-d]imidazole (PubChem CID 169053732) has the molecular formula C55H35N5 and a molecular weight of 765.92 g/mol. Its IUPAC name is 2-[4-[4-(2,6-diphenyl-[1,3,5]triazino[2,1-a]isoindol-4-yl)phenyl]phenyl]-3-phenylphenanthro[9,10-d]imidazole.

Molecular Properties

Compound Name2-[4-[4-(2,6-diphenyl-[1,3,5]triazino[2,1-a]isoindol-4-yl)phenyl]phenyl]-3-phenylphenanthro[9,10-d]imidazole
PubChem CID169053732
Molecular FormulaC55H35N5
Molecular Weight765.92 g/mol
Exact Mass765.29
IUPAC Name2-[4-[4-(2,6-diphenyl-[1,3,5]triazino[2,1-a]isoindol-4-yl)phenyl]phenyl]-3-phenylphenanthro[9,10-d]imidazole
SMILESc1ccc(-c2nc(-c3ccc(-c4ccc(-c5nc6c7ccccc7c7ccccc7c6n5-c5ccccc5)cc4)cc3)n3c(-c4ccccc4)c4ccccc4c3n2)cc1
InChIInChI=1S/C55H35N5/c1-4-16-38(17-5-1)50-47-26-14-15-27-48(47)55-58-52(39-18-6-2-7-19-39)57-54(60(50)55)41-34-30-37(31-35-41)36-28-32-40(33-29-36)53-56-49-45-24-12-10-22-43(45)44-23-11-13-25-46(44)51(49)59(53)42-20-8-3-9-21-42/h1-35H
InChIKeyFKSGYVYJMSBQGH-UHFFFAOYSA-N
XLogP13.86
TPSA48.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.92
LogP ≤ 513.86
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

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
2-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-4,6-diphenyl-[1,3,5]triazino[2,1-a]isoindole
CID 169053567
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
3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenylphenanthro[9,10-d]imidazole
CID 126494792
3-(4-methylphenyl)-2-phenylphenanthro[9,10-d]imidazole
CID 139176008
11-phenyl-12-[4-[2-(4-phenylphenyl)phenanthro[9,10-d]imidazol-3-yl]phenyl]indolo[2,3-a]carbazole
CID 126500785
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
10-[3-(2,6-diphenyl-[1,3,5]triazino[2,1-a]isoindol-4-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 169053721
2-(4-ethenylphenyl)-3-phenylphenanthro[9,10-d]imidazole
CID 174682704
11-phenyl-12-[3-[2-(4-phenylphenyl)phenanthro[9,10-d]imidazol-3-yl]phenyl]indolo[2,3-a]carbazole
CID 126500778
2-phenyl-3-[4-(9-phenylpyrido[2,3-b]indol-8-yl)phenyl]phenanthro[9,10-d]imidazole
CID 126500704
2,6-diphenyl-4-[3-[4-(4-phenylquinazolin-2-yl)phenyl]phenyl]-[1,3,5]triazino[2,1-a]isoindole
CID 169053647

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2,6-diphenyl-[1,3,5]triazino[2,1-a]isoindol-4-yl)phenyl]phenyl]-3-phenylphenanthro[9,10-d]imidazole?
The IUPAC name of 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) is 2-[4-[4-(2,6-diphenyl-[1,3,5]triazino[2,1-a]isoindol-4-yl)phenyl]phenyl]-3-phenylphenanthro[9,10-d]imidazole.
What is the SMILES notation for 2-[4-[4-(2,6-diphenyl-[1,3,5]triazino[2,1-a]isoindol-4-yl)phenyl]phenyl]-3-phenylphenanthro[9,10-d]imidazole?
The canonical SMILES for 2-[4-[4-(2,6-diphenyl-[1,3,5]triazino[2,1-a]isoindol-4-yl)phenyl]phenyl]-3-phenylphenanthro[9,10-d]imidazole is c1ccc(-c2nc(-c3ccc(-c4ccc(-c5nc6c7ccccc7c7ccccc7c6n5-c5ccccc5)cc4)cc3)n3c(-c4ccccc4)c4ccccc4c3n2)cc1.
What is the InChIKey of 2-[4-[4-(2,6-diphenyl-[1,3,5]triazino[2,1-a]isoindol-4-yl)phenyl]phenyl]-3-phenylphenanthro[9,10-d]imidazole?
The InChIKey is FKSGYVYJMSBQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H35N5/c1-4-16-38(17-5-1)50-47-26-14-15-27-48(47)55-58-52(39-18-6-2-7-19-39)57-54(60(50)55)41-34-30-37(31-35-41)36-28-32-40(33-29-36)53-56-49-45-24-12-10-22-43(45)44-23-11-13-25-46(44)51(49)59(53)42-20-8-3-9-21-42/h1-35H.
What are the key properties of 2-[4-[4-(2,6-diphenyl-[1,3,5]triazino[2,1-a]isoindol-4-yl)phenyl]phenyl]-3-phenylphenanthro[9,10-d]imidazole?
2-[4-[4-(2,6-diphenyl-[1,3,5]triazino[2,1-a]isoindol-4-yl)phenyl]phenyl]-3-phenylphenanthro[9,10-d]imidazole has a molecular weight of 765.92 g/mol, XLogP of 13.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2,6-diphenyl-[1,3,5]triazino[2,1-a]isoindol-4-yl)phenyl]phenyl]-3-phenylphenanthro[9,10-d]imidazole is sourced from PubChem (CID 169053732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).