2-cyclohexa-2,4-dien-1-yl-6-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-[1,3]oxazolo[5,4-k]phenanthridine

C41H27N5O — CID 154926811

IUPAC2-cyclohexa-2,4-dien-1-yl-6-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-[1,3]oxazolo[5,4-k]phenanthridine
SMILESC1=CCC(c2nc3c(ccc4c(-c5cccc(-c6cc(-c7ccccn7)nc(-c7ccccn7)c6)c5)nc5ccccc5c43)o2)C=C1
InChIInChI=1S/C41H27N5O/c1-2-11-26(12-3-1)41-46-40-37(47-41)20-19-31-38(40)30-15-4-5-16-32(30)45-39(31)28-14-10-13-27(23-28)29-24-35(33-17-6-8-21-42-33)44-36(25-29)34-18-7-9-22-43-34/h1-11,13-26H,12H2
InChIKeyPMVUJCQBKYEERI-UHFFFAOYSA-N
MW605.70 g/mol
LogP9.98
Rot. Bonds5

About 2-cyclohexa-2,4-dien-1-yl-6-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-[1,3]oxazolo[5,4-k]phenanthridine

2-cyclohexa-2,4-dien-1-yl-6-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-[1,3]oxazolo[5,4-k]phenanthridine (PubChem CID 154926811) has the molecular formula C41H27N5O and a molecular weight of 605.70 g/mol. Its IUPAC name is 2-cyclohexa-2,4-dien-1-yl-6-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-[1,3]oxazolo[5,4-k]phenanthridine.

Molecular Properties

Compound Name2-cyclohexa-2,4-dien-1-yl-6-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-[1,3]oxazolo[5,4-k]phenanthridine
PubChem CID154926811
Molecular FormulaC41H27N5O
Molecular Weight605.70 g/mol
Exact Mass605.22
IUPAC Name2-cyclohexa-2,4-dien-1-yl-6-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-[1,3]oxazolo[5,4-k]phenanthridine
SMILESC1=CCC(c2nc3c(ccc4c(-c5cccc(-c6cc(-c7ccccn7)nc(-c7ccccn7)c6)c5)nc5ccccc5c43)o2)C=C1
InChIInChI=1S/C41H27N5O/c1-2-11-26(12-3-1)41-46-40-37(47-41)20-19-31-38(40)30-15-4-5-16-32(30)45-39(31)28-14-10-13-27(23-28)29-24-35(33-17-6-8-21-42-33)44-36(25-29)34-18-7-9-22-43-34/h1-11,13-26H,12H2
InChIKeyPMVUJCQBKYEERI-UHFFFAOYSA-N
XLogP9.98
TPSA77.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.70
LogP ≤ 59.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-cyclohexa-2,4-dien-1-yl-6-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-[1,3]oxazolo[5,4-k]phenanthridine with MolForge

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Related Compounds

6-[4-[7-(3,5-dipyridin-2-ylphenyl)triphenylen-2-yl]phenyl]-2-phenyl-[1,3]oxazolo[5,4-k]phenanthridine
CID 162711625
6-[3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-3-(3-phenylphenyl)-[1]benzofuro[2,3-c]quinoline
CID 162256176
14-[3-[4-[2-(3-phenylphenyl)-6-pyridin-2-ylpyrimidin-4-yl]phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123598
3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-10-phenyl-6-(3-phenylphenyl)phenanthridine
CID 146549139
8-[3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine
CID 122665988
6-[3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-2,4-diphenyltriazolo[4,5-k]phenanthridine
CID 165383195
1-[3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-6-phenyl-[1]benzofuro[2,3-c]quinoline
CID 149128758
2-(4-cyclohexa-2,4-dien-1-ylphenyl)-4-phenyl-6-[4-[4-[6-(4-phenyl-6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]phenyl]phenyl]pyrimidine;4-phenyl-2-(4-phenylphenyl)-6-[4-[4-[2-(4-phenyl-6-pyridin-2-yl-2-pyridinyl)-4-pyridinyl]phenyl]phenyl]pyrimidine
CID 165098297
6-[3-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine
CID 122666039
6-[3-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine
CID 122665289
3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-10-phenyl-6-pyridin-3-ylphenanthridine
CID 146549128
9-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-2,6-diphenyltriazolo[4,5-k]phenanthridine
CID 165383085

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-2,4-dien-1-yl-6-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-[1,3]oxazolo[5,4-k]phenanthridine?
The IUPAC name of 2-cyclohexa-2,4-dien-1-yl-6-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-[1,3]oxazolo[5,4-k]phenanthridine (CID 154926811) is 2-cyclohexa-2,4-dien-1-yl-6-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-[1,3]oxazolo[5,4-k]phenanthridine.
What is the SMILES notation for 2-cyclohexa-2,4-dien-1-yl-6-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-[1,3]oxazolo[5,4-k]phenanthridine?
The canonical SMILES for 2-cyclohexa-2,4-dien-1-yl-6-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-[1,3]oxazolo[5,4-k]phenanthridine is C1=CCC(c2nc3c(ccc4c(-c5cccc(-c6cc(-c7ccccn7)nc(-c7ccccn7)c6)c5)nc5ccccc5c43)o2)C=C1.
What is the InChIKey of 2-cyclohexa-2,4-dien-1-yl-6-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-[1,3]oxazolo[5,4-k]phenanthridine?
The InChIKey is PMVUJCQBKYEERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H27N5O/c1-2-11-26(12-3-1)41-46-40-37(47-41)20-19-31-38(40)30-15-4-5-16-32(30)45-39(31)28-14-10-13-27(23-28)29-24-35(33-17-6-8-21-42-33)44-36(25-29)34-18-7-9-22-43-34/h1-11,13-26H,12H2.
What are the key properties of 2-cyclohexa-2,4-dien-1-yl-6-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-[1,3]oxazolo[5,4-k]phenanthridine?
2-cyclohexa-2,4-dien-1-yl-6-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-[1,3]oxazolo[5,4-k]phenanthridine has a molecular weight of 605.70 g/mol, XLogP of 9.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-2,4-dien-1-yl-6-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-[1,3]oxazolo[5,4-k]phenanthridine is sourced from PubChem (CID 154926811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).