3-phenanthren-9-ylbenzo[h]isoquinoline

C27H17N — CID 166043667

IUPAC3-phenanthren-9-ylbenzo[h]isoquinoline
SMILESc1ccc2c(c1)ccc1cc(-c3cc4ccccc4c4ccccc34)ncc12
InChIInChI=1S/C27H17N/c1-3-9-21-18(7-1)13-14-20-16-27(28-17-26(20)21)25-15-19-8-2-4-10-22(19)23-11-5-6-12-24(23)25/h1-17H
InChIKeyPSXSPUMDQXUWEG-UHFFFAOYSA-N
MW355.44 g/mol
LogP7.36
Rot. Bonds1

About 3-phenanthren-9-ylbenzo[h]isoquinoline

3-phenanthren-9-ylbenzo[h]isoquinoline (PubChem CID 166043667) has the molecular formula C27H17N and a molecular weight of 355.44 g/mol. Its IUPAC name is 3-phenanthren-9-ylbenzo[h]isoquinoline.

Molecular Properties

Compound Name3-phenanthren-9-ylbenzo[h]isoquinoline
PubChem CID166043667
Molecular FormulaC27H17N
Molecular Weight355.44 g/mol
Exact Mass355.14
IUPAC Name3-phenanthren-9-ylbenzo[h]isoquinoline
SMILESc1ccc2c(c1)ccc1cc(-c3cc4ccccc4c4ccccc34)ncc12
InChIInChI=1S/C27H17N/c1-3-9-21-18(7-1)13-14-20-16-27(28-17-26(20)21)25-15-19-8-2-4-10-22(19)23-11-5-6-12-24(23)25/h1-17H
InChIKeyPSXSPUMDQXUWEG-UHFFFAOYSA-N
XLogP7.36
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.44
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-phenanthren-3-ylbenzo[h]isoquinoline
CID 59470233
5-fluoro-2-phenanthren-9-ylpyridine
CID 140767997
6-phenanthren-9-ylpyridin-3-amine
CID 118552272
3-[4-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]isoquinoline
CID 90261775
CID 88890637
CID 88890637
heptacyclo[16.12.0.03,16.04,13.07,12.019,28.022,27]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(28),20,22,24,26,29-pentadecaene
CID 6431039
octacyclo[16.16.0.02,15.04,13.07,12.019,32.022,31.023,28]tetratriaconta-1(18),2,4(13),5,7,9,11,14,16,19(32),20,22(31),23,25,27,29,33-heptadecaene
CID 173096286
2,4-di(phenanthren-9-yl)-6-(5-phenyl-2-pyridinyl)pyridine
CID 167156886
naphtho[1,2-b]phenanthrene
CID 5889
9-naphthalen-1-ylphenanthrene
CID 20606742
trimethyl-(6-phenanthren-1-yl-3-pyridinyl)silane
CID 156658273
10-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
CID 15831757

Frequently Asked Questions

What is the IUPAC name of 3-phenanthren-9-ylbenzo[h]isoquinoline?
The IUPAC name of 3-phenanthren-9-ylbenzo[h]isoquinoline (CID 166043667) is 3-phenanthren-9-ylbenzo[h]isoquinoline.
What is the SMILES notation for 3-phenanthren-9-ylbenzo[h]isoquinoline?
The canonical SMILES for 3-phenanthren-9-ylbenzo[h]isoquinoline is c1ccc2c(c1)ccc1cc(-c3cc4ccccc4c4ccccc34)ncc12.
What is the InChIKey of 3-phenanthren-9-ylbenzo[h]isoquinoline?
The InChIKey is PSXSPUMDQXUWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17N/c1-3-9-21-18(7-1)13-14-20-16-27(28-17-26(20)21)25-15-19-8-2-4-10-22(19)23-11-5-6-12-24(23)25/h1-17H.
What are the key properties of 3-phenanthren-9-ylbenzo[h]isoquinoline?
3-phenanthren-9-ylbenzo[h]isoquinoline has a molecular weight of 355.44 g/mol, XLogP of 7.36, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenanthren-9-ylbenzo[h]isoquinoline is sourced from PubChem (CID 166043667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).