5,6-dimethyl-N-naphthalen-2-ylphenanthren-9-amine

C26H21N — CID 139983910

IUPAC5,6-dimethyl-N-naphthalen-2-ylphenanthren-9-amine
SMILESCc1ccc2c(Nc3ccc4ccccc4c3)cc3ccccc3c2c1C
InChIInChI=1S/C26H21N/c1-17-11-14-24-25(16-21-9-5-6-10-23(21)26(24)18(17)2)27-22-13-12-19-7-3-4-8-20(19)15-22/h3-16,27H,1-2H3
InChIKeyYSQXWSKSTNUBIY-UHFFFAOYSA-N
MW347.46 g/mol
LogP7.51
Rot. Bonds2

About 5,6-dimethyl-N-naphthalen-2-ylphenanthren-9-amine

5,6-dimethyl-N-naphthalen-2-ylphenanthren-9-amine (PubChem CID 139983910) has the molecular formula C26H21N and a molecular weight of 347.46 g/mol. Its IUPAC name is 5,6-dimethyl-N-naphthalen-2-ylphenanthren-9-amine.

Molecular Properties

Compound Name5,6-dimethyl-N-naphthalen-2-ylphenanthren-9-amine
PubChem CID139983910
Molecular FormulaC26H21N
Molecular Weight347.46 g/mol
Exact Mass347.17
IUPAC Name5,6-dimethyl-N-naphthalen-2-ylphenanthren-9-amine
SMILESCc1ccc2c(Nc3ccc4ccccc4c3)cc3ccccc3c2c1C
InChIInChI=1S/C26H21N/c1-17-11-14-24-25(16-21-9-5-6-10-23(21)26(24)18(17)2)27-22-13-12-19-7-3-4-8-20(19)15-22/h3-16,27H,1-2H3
InChIKeyYSQXWSKSTNUBIY-UHFFFAOYSA-N
XLogP7.51
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.46
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-N-naphthalen-2-ylphenanthren-9-amine?
The IUPAC name of 5,6-dimethyl-N-naphthalen-2-ylphenanthren-9-amine (CID 139983910) is 5,6-dimethyl-N-naphthalen-2-ylphenanthren-9-amine.
What is the SMILES notation for 5,6-dimethyl-N-naphthalen-2-ylphenanthren-9-amine?
The canonical SMILES for 5,6-dimethyl-N-naphthalen-2-ylphenanthren-9-amine is Cc1ccc2c(Nc3ccc4ccccc4c3)cc3ccccc3c2c1C.
What is the InChIKey of 5,6-dimethyl-N-naphthalen-2-ylphenanthren-9-amine?
The InChIKey is YSQXWSKSTNUBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N/c1-17-11-14-24-25(16-21-9-5-6-10-23(21)26(24)18(17)2)27-22-13-12-19-7-3-4-8-20(19)15-22/h3-16,27H,1-2H3.
What are the key properties of 5,6-dimethyl-N-naphthalen-2-ylphenanthren-9-amine?
5,6-dimethyl-N-naphthalen-2-ylphenanthren-9-amine has a molecular weight of 347.46 g/mol, XLogP of 7.51, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-N-naphthalen-2-ylphenanthren-9-amine is sourced from PubChem (CID 139983910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).