12-phenanthren-9-ylisoquinolino[3,4-b][1,10]phenanthroline

C33H19N3 — CID 170197987

IUPAC12-phenanthren-9-ylisoquinolino[3,4-b][1,10]phenanthroline
SMILESc1ccc2c(c1)cc(-c1nc3nc4c(ccc5cccnc54)cc3c3ccccc13)c1ccccc12
InChIInChI=1S/C33H19N3/c1-2-10-23-21(8-1)18-28(25-12-4-3-11-24(23)25)32-27-14-6-5-13-26(27)29-19-22-16-15-20-9-7-17-34-30(20)31(22)35-33(29)36-32/h1-19H
InChIKeyBUNWTROFANLLSO-UHFFFAOYSA-N
MW457.54 g/mol
LogP8.46
Rot. Bonds1

About 12-phenanthren-9-ylisoquinolino[3,4-b][1,10]phenanthroline

12-phenanthren-9-ylisoquinolino[3,4-b][1,10]phenanthroline (PubChem CID 170197987) has the molecular formula C33H19N3 and a molecular weight of 457.54 g/mol. Its IUPAC name is 12-phenanthren-9-ylisoquinolino[3,4-b][1,10]phenanthroline.

Molecular Properties

Compound Name12-phenanthren-9-ylisoquinolino[3,4-b][1,10]phenanthroline
PubChem CID170197987
Molecular FormulaC33H19N3
Molecular Weight457.54 g/mol
Exact Mass457.16
IUPAC Name12-phenanthren-9-ylisoquinolino[3,4-b][1,10]phenanthroline
SMILESc1ccc2c(c1)cc(-c1nc3nc4c(ccc5cccnc54)cc3c3ccccc13)c1ccccc12
InChIInChI=1S/C33H19N3/c1-2-10-23-21(8-1)18-28(25-12-4-3-11-24(23)25)32-27-14-6-5-13-26(27)29-19-22-16-15-20-9-7-17-34-30(20)31(22)35-33(29)36-32/h1-19H
InChIKeyBUNWTROFANLLSO-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_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 12-phenanthren-9-ylisoquinolino[3,4-b][1,10]phenanthroline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
6,12-di(phenanthren-9-yl)quinolino[8,7-h]quinoline
CID 88544757
2-[4-(6-phenanthren-9-ylnaphthalen-2-yl)phenyl]-1,10-phenanthroline
CID 121460952
4-(3-phenanthren-9-ylphenyl)-1,10-phenanthroline
CID 168853179
2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]-1,10-phenanthroline
CID 142752631
13-phenylquinolino[3,4-b][1,10]phenanthroline
CID 163799211
2-(10-phenanthren-2-ylanthracen-9-yl)-1,10-phenanthroline
CID 89023621
7-[7-(1,10-phenanthrolin-5-yl)phenanthren-2-yl]benzo[b][1,10]phenanthroline
CID 134559393
8-[3-(4-phenanthren-9-ylphenyl)-5-quinolin-8-ylphenyl]quinoline
CID 171422431
europium;1,10-phenanthroline
CID 20606755
osmium;tris(1,10-phenanthroline)
CID 14251798

Frequently Asked Questions

What is the IUPAC name of 12-phenanthren-9-ylisoquinolino[3,4-b][1,10]phenanthroline?
The IUPAC name of 12-phenanthren-9-ylisoquinolino[3,4-b][1,10]phenanthroline (CID 170197987) is 12-phenanthren-9-ylisoquinolino[3,4-b][1,10]phenanthroline.
What is the SMILES notation for 12-phenanthren-9-ylisoquinolino[3,4-b][1,10]phenanthroline?
The canonical SMILES for 12-phenanthren-9-ylisoquinolino[3,4-b][1,10]phenanthroline is c1ccc2c(c1)cc(-c1nc3nc4c(ccc5cccnc54)cc3c3ccccc13)c1ccccc12.
What is the InChIKey of 12-phenanthren-9-ylisoquinolino[3,4-b][1,10]phenanthroline?
The InChIKey is BUNWTROFANLLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H19N3/c1-2-10-23-21(8-1)18-28(25-12-4-3-11-24(23)25)32-27-14-6-5-13-26(27)29-19-22-16-15-20-9-7-17-34-30(20)31(22)35-33(29)36-32/h1-19H.
What are the key properties of 12-phenanthren-9-ylisoquinolino[3,4-b][1,10]phenanthroline?
12-phenanthren-9-ylisoquinolino[3,4-b][1,10]phenanthroline 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 12-phenanthren-9-ylisoquinolino[3,4-b][1,10]phenanthroline is sourced from PubChem (CID 170197987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).