4-phenanthren-9-yl-3,13,16-triazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene

C33H19N3 — CID 170198011

IUPAC4-phenanthren-9-yl-3,13,16-triazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene
SMILESc1ccc2c(c1)cc(-c1nc3c(cnc4c3ccc3cccnc34)c3ccccc13)c1ccccc12
InChIInChI=1S/C33H19N3/c1-2-10-22-21(8-1)18-28(24-12-4-3-11-23(22)24)31-26-14-6-5-13-25(26)29-19-35-33-27(32(29)36-31)16-15-20-9-7-17-34-30(20)33/h1-19H
InChIKeyMQLXRDTYURCCLW-UHFFFAOYSA-N
MW457.54 g/mol
LogP8.46
Rot. Bonds1

About 4-phenanthren-9-yl-3,13,16-triazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene

4-phenanthren-9-yl-3,13,16-triazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene (PubChem CID 170198011) has the molecular formula C33H19N3 and a molecular weight of 457.54 g/mol. Its IUPAC name is 4-phenanthren-9-yl-3,13,16-triazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene.

Molecular Properties

Compound Name4-phenanthren-9-yl-3,13,16-triazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene
PubChem CID170198011
Molecular FormulaC33H19N3
Molecular Weight457.54 g/mol
Exact Mass457.16
IUPAC Name4-phenanthren-9-yl-3,13,16-triazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene
SMILESc1ccc2c(c1)cc(-c1nc3c(cnc4c3ccc3cccnc34)c3ccccc13)c1ccccc12
InChIInChI=1S/C33H19N3/c1-2-10-22-21(8-1)18-28(24-12-4-3-11-23(22)24)31-26-14-6-5-13-25(26)29-19-35-33-27(32(29)36-31)16-15-20-9-7-17-34-30(20)33/h1-19H
InChIKeyMQLXRDTYURCCLW-UHFFFAOYSA-N
XLogP8.46
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.54
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-phenanthren-9-yl-3,13,16-triazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene with MolForge

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Related Compounds

9-phenanthren-9-yl-10,13,16-triazapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene
CID 163768066
12-phenanthren-9-ylisoquinolino[3,4-b][1,10]phenanthroline
CID 170197987
4-(3-phenanthren-9-ylphenyl)-1,10-phenanthroline
CID 168853179
6,12-di(phenanthren-9-yl)quinolino[8,7-h]quinoline
CID 88544757
osmium;tris(1,10-phenanthroline)
CID 14251798
7-[7-(1,10-phenanthrolin-5-yl)phenanthren-2-yl]benzo[b][1,10]phenanthroline
CID 134559393
2-[4-(6-phenanthren-9-ylnaphthalen-2-yl)phenyl]-1,10-phenanthroline
CID 121460952
4,10,13,19,23,29,32,38-octazanonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(22),2,4,6(11),7,9,12(17),13,15,18,20,23,25(30),26,28,31(36),32,34,37-nonadecaene;tetrakis(1,10-phenanthroline);bis(ruthenium(2+));tetrachloride
CID 71762373
7-[7-(1,10-phenanthrolin-4-yl)phenanthren-2-yl]benzo[b][1,10]phenanthroline
CID 134559203
2-(10-phenanthren-2-ylanthracen-9-yl)-1,10-phenanthroline
CID 89023621
21-[3-[5-(1,10-phenanthrolin-4-yl)pyrimidin-2-yl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 146408591
2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]-1,10-phenanthroline
CID 142752631

Frequently Asked Questions

What is the IUPAC name of 4-phenanthren-9-yl-3,13,16-triazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene?
The IUPAC name of 4-phenanthren-9-yl-3,13,16-triazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene (CID 170198011) is 4-phenanthren-9-yl-3,13,16-triazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene.
What is the SMILES notation for 4-phenanthren-9-yl-3,13,16-triazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene?
The canonical SMILES for 4-phenanthren-9-yl-3,13,16-triazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene is c1ccc2c(c1)cc(-c1nc3c(cnc4c3ccc3cccnc34)c3ccccc13)c1ccccc12.
What is the InChIKey of 4-phenanthren-9-yl-3,13,16-triazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene?
The InChIKey is MQLXRDTYURCCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H19N3/c1-2-10-22-21(8-1)18-28(24-12-4-3-11-23(22)24)31-26-14-6-5-13-25(26)29-19-35-33-27(32(29)36-31)16-15-20-9-7-17-34-30(20)33/h1-19H.
What are the key properties of 4-phenanthren-9-yl-3,13,16-triazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene?
4-phenanthren-9-yl-3,13,16-triazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene has a molecular weight of 457.54 g/mol, XLogP of 8.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenanthren-9-yl-3,13,16-triazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene is sourced from PubChem (CID 170198011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).