4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-phenyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene

C39H23N9 — CID 155765285

IUPAC4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-phenyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene
SMILESc1ccc(-c2cnc3c4ncc(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)nc4c4nccnc4c3n2)cc1
InChIInChI=1S/C39H23N9/c1-4-10-24(11-5-1)29-22-42-33-34-36(32-31(35(33)44-29)40-20-21-41-32)45-30(23-43-34)25-16-18-28(19-17-25)39-47-37(26-12-6-2-7-13-26)46-38(48-39)27-14-8-3-9-15-27/h1-23H
InChIKeyXCDXSFUYLXJIEO-UHFFFAOYSA-N
MW617.68 g/mol
LogP8.04
Rot. Bonds5

About 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-phenyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene

4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-phenyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene (PubChem CID 155765285) has the molecular formula C39H23N9 and a molecular weight of 617.68 g/mol. Its IUPAC name is 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-phenyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene.

Molecular Properties

Compound Name4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-phenyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene
PubChem CID155765285
Molecular FormulaC39H23N9
Molecular Weight617.68 g/mol
Exact Mass617.21
IUPAC Name4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-phenyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene
SMILESc1ccc(-c2cnc3c4ncc(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)nc4c4nccnc4c3n2)cc1
InChIInChI=1S/C39H23N9/c1-4-10-24(11-5-1)29-22-42-33-34-36(32-31(35(33)44-29)40-20-21-41-32)45-30(23-43-34)25-16-18-28(19-17-25)39-47-37(26-12-6-2-7-13-26)46-38(48-39)27-14-8-3-9-15-27/h1-23H
InChIKeyXCDXSFUYLXJIEO-UHFFFAOYSA-N
XLogP8.04
TPSA116.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.68
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-phenyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene with MolForge

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Related Compounds

2-phenyl-9-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,10-phenanthroline
CID 134596769
3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 163903392
2-phenyl-4-(4-phenylphenyl)-6-[4-[4-(5-pyridin-3-yl-2-pyridinyl)phenyl]phenyl]-1,3,5-triazine
CID 134380728
2,6-diphenylpteridin-4-amine
CID 15313166
2,4-diphenyl-6-[3-phenyl-5-(4-pyridin-2-ylphenyl)phenyl]-1,3,5-triazine
CID 59510699
8-[6-[4-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-pyridinyl]quinoline
CID 129265610
8-(2,6-diphenylpyrimidin-4-yl)-5,6-diphenylpyrazino[2,3-f]quinazoline
CID 147295940
4-phenyl-11-tetraphenylen-2-yl-3,6,9,12-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene
CID 139484185
4-phenyl-2-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,10-phenanthroline
CID 165168213
2-(4-phenylphenyl)benzo[f]quinoxaline
CID 164807898
3-phenyl-6,7-dihydropyrazino[2,3-d]pyridazine-5,8-dione
CID 131845977
4-(2,6-diphenylpyrimidin-4-yl)-6-[4-[6-(2,6-diphenylpyrimidin-4-yl)-2-pyridin-3-ylpyrimidin-4-yl]phenyl]-2-pyridin-3-ylpyrimidine
CID 167146178

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-phenyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene?
The IUPAC name of 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-phenyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene (CID 155765285) is 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-phenyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene.
What is the SMILES notation for 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-phenyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene?
The canonical SMILES for 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-phenyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene is c1ccc(-c2cnc3c4ncc(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)nc4c4nccnc4c3n2)cc1.
What is the InChIKey of 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-phenyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene?
The InChIKey is XCDXSFUYLXJIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23N9/c1-4-10-24(11-5-1)29-22-42-33-34-36(32-31(35(33)44-29)40-20-21-41-32)45-30(23-43-34)25-16-18-28(19-17-25)39-47-37(26-12-6-2-7-13-26)46-38(48-39)27-14-8-3-9-15-27/h1-23H.
What are the key properties of 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-phenyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene?
4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-phenyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene has a molecular weight of 617.68 g/mol, XLogP of 8.04, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-phenyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene is sourced from PubChem (CID 155765285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).