2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-5-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-quinolin-3-ylphenyl)phenyl]-1,10-phenanthrolin-5-yl]-1,10-phenanthroline

C99H59N13 — CID 139419216

IUPAC2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-5-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-quinolin-3-ylphenyl)phenyl]-1,10-phenanthrolin-5-yl]-1,10-phenanthroline
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc(-c5cnc6ccccc6c5)cc4)cc(-c4ccc5c(-c6cc7cccnc7c7nc(-c8cc(-c9cccc(-c%10ccc%11ccc%12cccnc%12c%11n%10)c9)cc(-c9nc(-c%10ccccc%10)nc(-c%10ccccc%10)n9)c8)ccc67)cc6cccnc6c5n4)c3)n2)cc1
InChIInChI=1S/C99H59N13/c1-5-19-64(20-6-1)94-107-95(65-21-7-2-8-22-65)110-98(109-94)77-53-73(60-34-36-61(37-35-60)79-50-69-27-13-14-33-84(69)103-59-79)51-75(55-77)86-44-41-80-82(57-71-31-17-47-101-89(71)92(80)105-86)83-58-72-32-18-48-102-90(72)93-81(83)42-45-87(106-93)76-52-74(68-28-15-29-70(49-68)85-43-40-63-39-38-62-30-16-46-100-88(62)91(63)104-85)54-78(56-76)99-111-96(66-23-9-3-10-24-66)108-97(112-99)67-25-11-4-12-26-67/h1-59H
InChIKeyQXRYNEOSPKSVSY-UHFFFAOYSA-N
MW1430.65 g/mol
LogP23.57
Rot. Bonds13

About 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-5-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-quinolin-3-ylphenyl)phenyl]-1,10-phenanthrolin-5-yl]-1,10-phenanthroline

2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-5-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-quinolin-3-ylphenyl)phenyl]-1,10-phenanthrolin-5-yl]-1,10-phenanthroline (PubChem CID 139419216) has the molecular formula C99H59N13 and a molecular weight of 1430.65 g/mol. Its IUPAC name is 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-5-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-quinolin-3-ylphenyl)phenyl]-1,10-phenanthrolin-5-yl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-5-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-quinolin-3-ylphenyl)phenyl]-1,10-phenanthrolin-5-yl]-1,10-phenanthroline
PubChem CID139419216
Molecular FormulaC99H59N13
Molecular Weight1430.65 g/mol
Exact Mass1429.50
IUPAC Name2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-5-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-quinolin-3-ylphenyl)phenyl]-1,10-phenanthrolin-5-yl]-1,10-phenanthroline
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc(-c5cnc6ccccc6c5)cc4)cc(-c4ccc5c(-c6cc7cccnc7c7nc(-c8cc(-c9cccc(-c%10ccc%11ccc%12cccnc%12c%11n%10)c9)cc(-c9nc(-c%10ccccc%10)nc(-c%10ccccc%10)n9)c8)ccc67)cc6cccnc6c5n4)c3)n2)cc1
InChIInChI=1S/C99H59N13/c1-5-19-64(20-6-1)94-107-95(65-21-7-2-8-22-65)110-98(109-94)77-53-73(60-34-36-61(37-35-60)79-50-69-27-13-14-33-84(69)103-59-79)51-75(55-77)86-44-41-80-82(57-71-31-17-47-101-89(71)92(80)105-86)83-58-72-32-18-48-102-90(72)93-81(83)42-45-87(106-93)76-52-74(68-28-15-29-70(49-68)85-43-40-63-39-38-62-30-16-46-100-88(62)91(63)104-85)54-78(56-76)99-111-96(66-23-9-3-10-24-66)108-97(112-99)67-25-11-4-12-26-67/h1-59H
InChIKeyQXRYNEOSPKSVSY-UHFFFAOYSA-N
XLogP23.57
TPSA167.57 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001430.65
LogP ≤ 523.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-5-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-quinolin-3-ylphenyl)phenyl]-1,10-phenanthrolin-5-yl]-1,10-phenanthroline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-5-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-quinolin-3-ylphenyl)phenyl]-1,10-phenanthrolin-5-yl]-1,10-phenanthroline?
The IUPAC name of 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-5-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-quinolin-3-ylphenyl)phenyl]-1,10-phenanthrolin-5-yl]-1,10-phenanthroline (CID 139419216) is 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-5-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-quinolin-3-ylphenyl)phenyl]-1,10-phenanthrolin-5-yl]-1,10-phenanthroline.
What is the SMILES notation for 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-5-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-quinolin-3-ylphenyl)phenyl]-1,10-phenanthrolin-5-yl]-1,10-phenanthroline?
The canonical SMILES for 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-5-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-quinolin-3-ylphenyl)phenyl]-1,10-phenanthrolin-5-yl]-1,10-phenanthroline is c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc(-c5cnc6ccccc6c5)cc4)cc(-c4ccc5c(-c6cc7cccnc7c7nc(-c8cc(-c9cccc(-c%10ccc%11ccc%12cccnc%12c%11n%10)c9)cc(-c9nc(-c%10ccccc%10)nc(-c%10ccccc%10)n9)c8)ccc67)cc6cccnc6c5n4)c3)n2)cc1.
What is the InChIKey of 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-5-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-quinolin-3-ylphenyl)phenyl]-1,10-phenanthrolin-5-yl]-1,10-phenanthroline?
The InChIKey is QXRYNEOSPKSVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C99H59N13/c1-5-19-64(20-6-1)94-107-95(65-21-7-2-8-22-65)110-98(109-94)77-53-73(60-34-36-61(37-35-60)79-50-69-27-13-14-33-84(69)103-59-79)51-75(55-77)86-44-41-80-82(57-71-31-17-47-101-89(71)92(80)105-86)83-58-72-32-18-48-102-90(72)93-81(83)42-45-87(106-93)76-52-74(68-28-15-29-70(49-68)85-43-40-63-39-38-62-30-16-46-100-88(62)91(63)104-85)54-78(56-76)99-111-96(66-23-9-3-10-24-66)108-97(112-99)67-25-11-4-12-26-67/h1-59H.
What are the key properties of 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-5-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-quinolin-3-ylphenyl)phenyl]-1,10-phenanthrolin-5-yl]-1,10-phenanthroline?
2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-5-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-quinolin-3-ylphenyl)phenyl]-1,10-phenanthrolin-5-yl]-1,10-phenanthroline has a molecular weight of 1430.65 g/mol, XLogP of 23.57, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-5-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-quinolin-3-ylphenyl)phenyl]-1,10-phenanthrolin-5-yl]-1,10-phenanthroline is sourced from PubChem (CID 139419216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).