15-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,5,16-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene

C41H25N5 — CID 163719946

IUPAC15-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,5,16-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene
SMILESc1ccc(-c2cc(-c3cccc(-c4nc5ccccc5c5nc6c(ccc7cccnc76)cc45)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C41H25N5/c1-3-11-26(12-4-1)35-25-36(45-41(44-35)28-13-5-2-6-14-28)29-15-9-16-30(23-29)37-33-24-31-21-20-27-17-10-22-42-38(27)39(31)46-40(33)32-18-7-8-19-34(32)43-37/h1-25H
InChIKeyKQQZDJXKLKCHGL-UHFFFAOYSA-N
MW587.69 g/mol
LogP9.94
Rot. Bonds4

About 15-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,5,16-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene

15-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,5,16-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene (PubChem CID 163719946) has the molecular formula C41H25N5 and a molecular weight of 587.69 g/mol. Its IUPAC name is 15-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,5,16-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene.

Molecular Properties

Compound Name15-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,5,16-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene
PubChem CID163719946
Molecular FormulaC41H25N5
Molecular Weight587.69 g/mol
Exact Mass587.21
IUPAC Name15-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,5,16-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene
SMILESc1ccc(-c2cc(-c3cccc(-c4nc5ccccc5c5nc6c(ccc7cccnc76)cc45)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C41H25N5/c1-3-11-26(12-4-1)35-25-36(45-41(44-35)28-13-5-2-6-14-28)29-15-9-16-30(23-29)37-33-24-31-21-20-27-17-10-22-42-38(27)39(31)46-40(33)32-18-7-8-19-34(32)43-37/h1-25H
InChIKeyKQQZDJXKLKCHGL-UHFFFAOYSA-N
XLogP9.94
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.69
LogP ≤ 59.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 15-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,5,16-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene with MolForge

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Related Compounds

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13-phenylquinolino[3,4-b][1,10]phenanthroline
CID 163799211
6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine
CID 122665637
8-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]quinoline
CID 121402321
6-[3-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine
CID 122666039
2-[4-(4-fluoranthen-3-yl-6-phenylpyrimidin-2-yl)phenyl]-1,10-phenanthroline
CID 130264966
6-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[k]phenanthridine
CID 122666028
2-[3-(2-phenylquinazolin-4-yl)phenyl]-9-pyridin-2-yl-1,10-phenanthroline
CID 171732312
8-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]quinoline
CID 58462299
3-[6-(1,10-phenanthrolin-3-yl)-2-phenylpyrimidin-4-yl]-1,10-phenanthroline
CID 146474053
2-[4-[6-[3,5-bis(3-dibenzofuran-2-ylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline
CID 123640065
2-[3-[6-(4-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline
CID 90050125

Frequently Asked Questions

What is the IUPAC name of 15-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,5,16-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene?
The IUPAC name of 15-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,5,16-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene (CID 163719946) is 15-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,5,16-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene.
What is the SMILES notation for 15-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,5,16-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene?
The canonical SMILES for 15-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,5,16-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene is c1ccc(-c2cc(-c3cccc(-c4nc5ccccc5c5nc6c(ccc7cccnc76)cc45)c3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 15-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,5,16-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene?
The InChIKey is KQQZDJXKLKCHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N5/c1-3-11-26(12-4-1)35-25-36(45-41(44-35)28-13-5-2-6-14-28)29-15-9-16-30(23-29)37-33-24-31-21-20-27-17-10-22-42-38(27)39(31)46-40(33)32-18-7-8-19-34(32)43-37/h1-25H.
What are the key properties of 15-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,5,16-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene?
15-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,5,16-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene has a molecular weight of 587.69 g/mol, XLogP of 9.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,5,16-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene is sourced from PubChem (CID 163719946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).