13-cyclohexa-1,5-dien-1-yl-3-(3,5-dipyridin-3-ylphenyl)-7,14-dimethyl-6-phenylquinolino[4,3-j]phenanthridine

C50H36N4 — CID 166956917

IUPAC13-cyclohexa-1,5-dien-1-yl-3-(3,5-dipyridin-3-ylphenyl)-7,14-dimethyl-6-phenylquinolino[4,3-j]phenanthridine
SMILESCc1c2c(-c3ccccc3)nc3cc(-c4cc(-c5cccnc5)cc(-c5cccnc5)c4)ccc3c2c(C)c2c(C3=CCCC=C3)nc3ccccc3c12
InChIInChI=1S/C50H36N4/c1-31-45-41-19-9-10-20-43(41)53-49(33-13-5-3-6-14-33)47(45)32(2)46-42-22-21-35(28-44(42)54-50(48(31)46)34-15-7-4-8-16-34)38-25-39(36-17-11-23-51-29-36)27-40(26-38)37-18-12-24-52-30-37/h4-5,7-30H,3,6H2,1-2H3
InChIKeyMHGUOIFIBQXYPX-UHFFFAOYSA-N
MW692.87 g/mol
LogP12.90
Rot. Bonds5

About 13-cyclohexa-1,5-dien-1-yl-3-(3,5-dipyridin-3-ylphenyl)-7,14-dimethyl-6-phenylquinolino[4,3-j]phenanthridine

13-cyclohexa-1,5-dien-1-yl-3-(3,5-dipyridin-3-ylphenyl)-7,14-dimethyl-6-phenylquinolino[4,3-j]phenanthridine (PubChem CID 166956917) has the molecular formula C50H36N4 and a molecular weight of 692.87 g/mol. Its IUPAC name is 13-cyclohexa-1,5-dien-1-yl-3-(3,5-dipyridin-3-ylphenyl)-7,14-dimethyl-6-phenylquinolino[4,3-j]phenanthridine.

Molecular Properties

Compound Name13-cyclohexa-1,5-dien-1-yl-3-(3,5-dipyridin-3-ylphenyl)-7,14-dimethyl-6-phenylquinolino[4,3-j]phenanthridine
PubChem CID166956917
Molecular FormulaC50H36N4
Molecular Weight692.87 g/mol
Exact Mass692.29
IUPAC Name13-cyclohexa-1,5-dien-1-yl-3-(3,5-dipyridin-3-ylphenyl)-7,14-dimethyl-6-phenylquinolino[4,3-j]phenanthridine
SMILESCc1c2c(-c3ccccc3)nc3cc(-c4cc(-c5cccnc5)cc(-c5cccnc5)c4)ccc3c2c(C)c2c(C3=CCCC=C3)nc3ccccc3c12
InChIInChI=1S/C50H36N4/c1-31-45-41-19-9-10-20-43(41)53-49(33-13-5-3-6-14-33)47(45)32(2)46-42-22-21-35(28-44(42)54-50(48(31)46)34-15-7-4-8-16-34)38-25-39(36-17-11-23-51-29-36)27-40(26-38)37-18-12-24-52-30-37/h4-5,7-30H,3,6H2,1-2H3
InChIKeyMHGUOIFIBQXYPX-UHFFFAOYSA-N
XLogP12.90
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.87
LogP ≤ 512.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-(3,5-dipyridin-3-ylphenyl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine
CID 134595971
3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,14-dimethyl-6,13-dipyridin-3-ylquinolino[4,3-j]phenanthridine;3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,14-dimethyl-6,13-dipyridin-3-ylquinolino[4,3-j]phenanthridine;bis(3-(3,5-dipyridin-3-ylphenyl)-7,14-dimethyl-6,13-dipyridin-3-ylquinolino[4,3-j]phenanthridine)
CID 159152596
3-(3,5-dipyridin-2-ylphenyl)-7,14-dimethyl-6,13-diphenylquinolino[4,3-j]phenanthridine
CID 134591983
7,14-dimethyl-6,13-bis(4-pyridin-2-ylphenyl)quinolino[4,3-j]phenanthridine;7,14-dimethyl-6,13-bis(4-pyridin-3-ylphenyl)quinolino[4,3-j]phenanthridine
CID 160707890
22-[4-(3,5-dipyridin-3-ylphenyl)phenyl]-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
CID 129303447
3-[10-(3,5-dipyridin-3-ylphenyl)anthracen-9-yl]-6-phenylbenzo[k]phenanthridine
CID 118332288
7,14-dimethyl-3-naphthalen-1-yl-6,13-diphenylquinolino[4,3-j]phenanthridine
CID 134595893
2-[2-(13-cyclohepta-1,3,4,6-tetraen-1-yl-7,14-dimethyl-6-pyridin-3-ylquinolino[4,3-j]phenanthridin-3-yl)-6-phenylphenyl]benzaldehyde
CID 166956843
4-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-6-(3,5-diphenylphenyl)-2-pyridin-3-ylpyrimidine
CID 145280952
7,14-dimethyl-6,13-bis(4-pyridin-4-ylphenyl)quinolino[4,3-j]phenanthridine
CID 134595926
9-cyclohexa-1,5-dien-1-yl-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene
CID 139396950
4,7-diphenyl-2-[3-phenyl-5-[4-(4-pyridin-3-ylphenyl)phenyl]phenyl]quinazoline
CID 118552649

Frequently Asked Questions

What is the IUPAC name of 13-cyclohexa-1,5-dien-1-yl-3-(3,5-dipyridin-3-ylphenyl)-7,14-dimethyl-6-phenylquinolino[4,3-j]phenanthridine?
The IUPAC name of 13-cyclohexa-1,5-dien-1-yl-3-(3,5-dipyridin-3-ylphenyl)-7,14-dimethyl-6-phenylquinolino[4,3-j]phenanthridine (CID 166956917) is 13-cyclohexa-1,5-dien-1-yl-3-(3,5-dipyridin-3-ylphenyl)-7,14-dimethyl-6-phenylquinolino[4,3-j]phenanthridine.
What is the SMILES notation for 13-cyclohexa-1,5-dien-1-yl-3-(3,5-dipyridin-3-ylphenyl)-7,14-dimethyl-6-phenylquinolino[4,3-j]phenanthridine?
The canonical SMILES for 13-cyclohexa-1,5-dien-1-yl-3-(3,5-dipyridin-3-ylphenyl)-7,14-dimethyl-6-phenylquinolino[4,3-j]phenanthridine is Cc1c2c(-c3ccccc3)nc3cc(-c4cc(-c5cccnc5)cc(-c5cccnc5)c4)ccc3c2c(C)c2c(C3=CCCC=C3)nc3ccccc3c12.
What is the InChIKey of 13-cyclohexa-1,5-dien-1-yl-3-(3,5-dipyridin-3-ylphenyl)-7,14-dimethyl-6-phenylquinolino[4,3-j]phenanthridine?
The InChIKey is MHGUOIFIBQXYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H36N4/c1-31-45-41-19-9-10-20-43(41)53-49(33-13-5-3-6-14-33)47(45)32(2)46-42-22-21-35(28-44(42)54-50(48(31)46)34-15-7-4-8-16-34)38-25-39(36-17-11-23-51-29-36)27-40(26-38)37-18-12-24-52-30-37/h4-5,7-30H,3,6H2,1-2H3.
What are the key properties of 13-cyclohexa-1,5-dien-1-yl-3-(3,5-dipyridin-3-ylphenyl)-7,14-dimethyl-6-phenylquinolino[4,3-j]phenanthridine?
13-cyclohexa-1,5-dien-1-yl-3-(3,5-dipyridin-3-ylphenyl)-7,14-dimethyl-6-phenylquinolino[4,3-j]phenanthridine has a molecular weight of 692.87 g/mol, XLogP of 12.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexa-1,5-dien-1-yl-3-(3,5-dipyridin-3-ylphenyl)-7,14-dimethyl-6-phenylquinolino[4,3-j]phenanthridine is sourced from PubChem (CID 166956917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).