3-phenanthren-3-ylbenzo[h]isoquinoline

C27H17N — CID 59470233

IUPAC3-phenanthren-3-ylbenzo[h]isoquinoline
SMILESc1ccc2c(c1)ccc1cc(-c3ccc4ccc5ccccc5c4c3)ncc12
InChIInChI=1S/C27H17N/c1-3-7-23-18(5-1)9-10-20-12-14-22(15-25(20)23)27-16-21-13-11-19-6-2-4-8-24(19)26(21)17-28-27/h1-17H
InChIKeyRSALLBXXQHJPCB-UHFFFAOYSA-N
MW355.44 g/mol
LogP7.36
Rot. Bonds1

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

3-phenanthren-3-ylbenzo[h]isoquinoline (PubChem CID 59470233) has the molecular formula C27H17N and a molecular weight of 355.44 g/mol. Its IUPAC name is 3-phenanthren-3-ylbenzo[h]isoquinoline.

Molecular Properties

Compound Name3-phenanthren-3-ylbenzo[h]isoquinoline
PubChem CID59470233
Molecular FormulaC27H17N
Molecular Weight355.44 g/mol
Exact Mass355.14
IUPAC Name3-phenanthren-3-ylbenzo[h]isoquinoline
SMILESc1ccc2c(c1)ccc1cc(-c3ccc4ccc5ccccc5c4c3)ncc12
InChIInChI=1S/C27H17N/c1-3-7-23-18(5-1)9-10-20-12-14-22(15-25(20)23)27-16-21-13-11-19-6-2-4-8-24(19)26(21)17-28-27/h1-17H
InChIKeyRSALLBXXQHJPCB-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

2-naphthalen-2-ylbenzo[f]isoquinoline
CID 59470192
3-phenanthren-9-ylbenzo[h]isoquinoline
CID 166043667
trimethyl-(6-phenanthren-2-yl-3-pyridinyl)silane
CID 164792219
2,4-diphenyl-6-(6-picen-2-yl-3-pyridinyl)-1,3,5-triazine
CID 167087639
3-(6-phenanthren-3-ylphenanthren-2-yl)chrysene
CID 123221048
3-(7-phenanthren-2-ylphenanthren-2-yl)chrysene
CID 123286443
2-[4-(trifluoromethyl)phenyl]benzo[f]isoquinoline
CID 59470271
naphtho[1,2-b]phenanthrene
CID 5889
5-naphthalen-2-yl-2-(3-naphthalen-2-yl-10-phenanthren-2-ylanthracen-9-yl)pyridine
CID 89023620
pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 160736098
2,7-di(phenanthren-2-yl)triphenylene
CID 58160997
3-[4-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]isoquinoline
CID 90261775

Frequently Asked Questions

What is the IUPAC name of 3-phenanthren-3-ylbenzo[h]isoquinoline?
The IUPAC name of 3-phenanthren-3-ylbenzo[h]isoquinoline (CID 59470233) is 3-phenanthren-3-ylbenzo[h]isoquinoline.
What is the SMILES notation for 3-phenanthren-3-ylbenzo[h]isoquinoline?
The canonical SMILES for 3-phenanthren-3-ylbenzo[h]isoquinoline is c1ccc2c(c1)ccc1cc(-c3ccc4ccc5ccccc5c4c3)ncc12.
What is the InChIKey of 3-phenanthren-3-ylbenzo[h]isoquinoline?
The InChIKey is RSALLBXXQHJPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17N/c1-3-7-23-18(5-1)9-10-20-12-14-22(15-25(20)23)27-16-21-13-11-19-6-2-4-8-24(19)26(21)17-28-27/h1-17H.
What are the key properties of 3-phenanthren-3-ylbenzo[h]isoquinoline?
3-phenanthren-3-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-3-ylbenzo[h]isoquinoline is sourced from PubChem (CID 59470233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).