2-[6-[6-methylidene-5-(2-methylphenyl)-1,2,9,10-tetrahydrophenanthridin-9-yl]naphthalen-2-yl]benzo[h]quinoline

C44H34N2 — CID 129163110

IUPAC2-[6-[6-methylidene-5-(2-methylphenyl)-1,2,9,10-tetrahydrophenanthridin-9-yl]naphthalen-2-yl]benzo[h]quinoline
SMILESC=C1C2=C(CC(c3ccc4cc(-c5ccc6ccc7ccccc7c6n5)ccc4c3)C=C2)C2=C(C=CCC2)N1c1ccccc1C
InChIInChI=1S/C44H34N2/c1-28-9-3-7-13-42(28)46-29(2)37-23-21-35(27-40(37)39-12-6-8-14-43(39)46)33-17-18-34-26-36(20-19-32(34)25-33)41-24-22-31-16-15-30-10-4-5-11-38(30)44(31)45-41/h3-5,7-11,13-26,35H,2,6,12,27H2,1H3
InChIKeyUJRKZXBUSFOTNA-UHFFFAOYSA-N
MW590.77 g/mol
LogP11.49
Rot. Bonds3

About 2-[6-[6-methylidene-5-(2-methylphenyl)-1,2,9,10-tetrahydrophenanthridin-9-yl]naphthalen-2-yl]benzo[h]quinoline

2-[6-[6-methylidene-5-(2-methylphenyl)-1,2,9,10-tetrahydrophenanthridin-9-yl]naphthalen-2-yl]benzo[h]quinoline (PubChem CID 129163110) has the molecular formula C44H34N2 and a molecular weight of 590.77 g/mol. Its IUPAC name is 2-[6-[6-methylidene-5-(2-methylphenyl)-1,2,9,10-tetrahydrophenanthridin-9-yl]naphthalen-2-yl]benzo[h]quinoline.

Molecular Properties

Compound Name2-[6-[6-methylidene-5-(2-methylphenyl)-1,2,9,10-tetrahydrophenanthridin-9-yl]naphthalen-2-yl]benzo[h]quinoline
PubChem CID129163110
Molecular FormulaC44H34N2
Molecular Weight590.77 g/mol
Exact Mass590.27
IUPAC Name2-[6-[6-methylidene-5-(2-methylphenyl)-1,2,9,10-tetrahydrophenanthridin-9-yl]naphthalen-2-yl]benzo[h]quinoline
SMILESC=C1C2=C(CC(c3ccc4cc(-c5ccc6ccc7ccccc7c6n5)ccc4c3)C=C2)C2=C(C=CCC2)N1c1ccccc1C
InChIInChI=1S/C44H34N2/c1-28-9-3-7-13-42(28)46-29(2)37-23-21-35(27-40(37)39-12-6-8-14-43(39)46)33-17-18-34-26-36(20-19-32(34)25-33)41-24-22-31-16-15-30-10-4-5-11-38(30)44(31)45-41/h3-5,7-11,13-26,35H,2,6,12,27H2,1H3
InChIKeyUJRKZXBUSFOTNA-UHFFFAOYSA-N
XLogP11.49
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.77
LogP ≤ 511.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-[6-[6-methylidene-5-(2-methylphenyl)-1,2,9,10-tetrahydrophenanthridin-9-yl]naphthalen-2-yl]benzo[h]quinoline?
The IUPAC name of 2-[6-[6-methylidene-5-(2-methylphenyl)-1,2,9,10-tetrahydrophenanthridin-9-yl]naphthalen-2-yl]benzo[h]quinoline (CID 129163110) is 2-[6-[6-methylidene-5-(2-methylphenyl)-1,2,9,10-tetrahydrophenanthridin-9-yl]naphthalen-2-yl]benzo[h]quinoline.
What is the SMILES notation for 2-[6-[6-methylidene-5-(2-methylphenyl)-1,2,9,10-tetrahydrophenanthridin-9-yl]naphthalen-2-yl]benzo[h]quinoline?
The canonical SMILES for 2-[6-[6-methylidene-5-(2-methylphenyl)-1,2,9,10-tetrahydrophenanthridin-9-yl]naphthalen-2-yl]benzo[h]quinoline is C=C1C2=C(CC(c3ccc4cc(-c5ccc6ccc7ccccc7c6n5)ccc4c3)C=C2)C2=C(C=CCC2)N1c1ccccc1C.
What is the InChIKey of 2-[6-[6-methylidene-5-(2-methylphenyl)-1,2,9,10-tetrahydrophenanthridin-9-yl]naphthalen-2-yl]benzo[h]quinoline?
The InChIKey is UJRKZXBUSFOTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34N2/c1-28-9-3-7-13-42(28)46-29(2)37-23-21-35(27-40(37)39-12-6-8-14-43(39)46)33-17-18-34-26-36(20-19-32(34)25-33)41-24-22-31-16-15-30-10-4-5-11-38(30)44(31)45-41/h3-5,7-11,13-26,35H,2,6,12,27H2,1H3.
What are the key properties of 2-[6-[6-methylidene-5-(2-methylphenyl)-1,2,9,10-tetrahydrophenanthridin-9-yl]naphthalen-2-yl]benzo[h]quinoline?
2-[6-[6-methylidene-5-(2-methylphenyl)-1,2,9,10-tetrahydrophenanthridin-9-yl]naphthalen-2-yl]benzo[h]quinoline has a molecular weight of 590.77 g/mol, XLogP of 11.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[6-methylidene-5-(2-methylphenyl)-1,2,9,10-tetrahydrophenanthridin-9-yl]naphthalen-2-yl]benzo[h]quinoline is sourced from PubChem (CID 129163110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).