13-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-isoquinolin-1-yl-7,14-dimethyl-6-phenylquinolino[4,3-j]phenanthridine

C44H33N3 — CID 166956957

IUPAC13-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-isoquinolin-1-yl-7,14-dimethyl-6-phenylquinolino[4,3-j]phenanthridine
SMILESC=C/C=C(\C=C/C)c1nc2ccccc2c2c(C)c3c(-c4ccccc4)nc4cc(-c5nccc6ccccc56)ccc4c3c(C)c12
InChIInChI=1S/C44H33N3/c1-5-14-30(15-6-2)43-40-28(4)39-35-23-22-32(42-33-19-11-10-16-29(33)24-25-45-42)26-37(35)47-44(31-17-8-7-9-18-31)41(39)27(3)38(40)34-20-12-13-21-36(34)46-43/h5-26H,1H2,2-4H3/b15-6-,30-14+
InChIKeyJSERFAJAEKYHIB-WZPAVONZSA-N
MW603.77 g/mol
LogP11.73
Rot. Bonds5

About 13-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-isoquinolin-1-yl-7,14-dimethyl-6-phenylquinolino[4,3-j]phenanthridine

13-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-isoquinolin-1-yl-7,14-dimethyl-6-phenylquinolino[4,3-j]phenanthridine (PubChem CID 166956957) has the molecular formula C44H33N3 and a molecular weight of 603.77 g/mol. Its IUPAC name is 13-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-isoquinolin-1-yl-7,14-dimethyl-6-phenylquinolino[4,3-j]phenanthridine.

Molecular Properties

Compound Name13-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-isoquinolin-1-yl-7,14-dimethyl-6-phenylquinolino[4,3-j]phenanthridine
PubChem CID166956957
Molecular FormulaC44H33N3
Molecular Weight603.77 g/mol
Exact Mass603.27
IUPAC Name13-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-isoquinolin-1-yl-7,14-dimethyl-6-phenylquinolino[4,3-j]phenanthridine
SMILESC=C/C=C(\C=C/C)c1nc2ccccc2c2c(C)c3c(-c4ccccc4)nc4cc(-c5nccc6ccccc56)ccc4c3c(C)c12
InChIInChI=1S/C44H33N3/c1-5-14-30(15-6-2)43-40-28(4)39-35-23-22-32(42-33-19-11-10-16-29(33)24-25-45-42)26-37(35)47-44(31-17-8-7-9-18-31)41(39)27(3)38(40)34-20-12-13-21-36(34)46-43/h5-26H,1H2,2-4H3/b15-6-,30-14+
InChIKeyJSERFAJAEKYHIB-WZPAVONZSA-N
XLogP11.73
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.77
LogP ≤ 511.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 13-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-isoquinolin-1-yl-7,14-dimethyl-6-phenylquinolino[4,3-j]phenanthridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(2E,4Z)-hexa-2,4-dien-3-yl]-8-(4-isoquinolin-1-yl-2-methylphenyl)-7,10-dimethyl-9-(1-phenylethenyl)phenanthridine
CID 166956863
7,14-dimethyl-3-naphthalen-1-yl-6,13-diphenylquinolino[4,3-j]phenanthridine
CID 134595893
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-4-ylphenyl)quinolino[4,3-j]phenanthridine
CID 134595926
3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-naphthalen-1-yl-5-phenyl-1,2,4-triazole
CID 138665431
7,14-dimethyl-6,13-diphenyl-3-(7'-pyridin-2-yl-9,9'-spirobi[fluorene]-2'-yl)quinolino[4,3-j]phenanthridine
CID 134595966
1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]naphthalene
CID 142474091
3-(3,5-dipyridin-3-ylphenyl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine
CID 134595971
12-(3-isoquinolin-1-ylphenyl)-[1]benzothiolo[2,3-i]phenanthridine
CID 129123162
carbanide;iridium;1-phenylisoquinoline
CID 166502152
3-diphenylphosphoryl-7,14-dimethyl-6,13-diphenylquinolino[4,3-j]phenanthridine
CID 134591822
(1Z,3E)-4-[4-[7,14-dimethyl-6-(4-pyridin-3-ylphenyl)quinolino[4,3-j]phenanthridin-13-yl]phenyl]hexa-1,3,5-trien-1-amine
CID 163893350

Frequently Asked Questions

What is the IUPAC name of 13-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-isoquinolin-1-yl-7,14-dimethyl-6-phenylquinolino[4,3-j]phenanthridine?
The IUPAC name of 13-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-isoquinolin-1-yl-7,14-dimethyl-6-phenylquinolino[4,3-j]phenanthridine (CID 166956957) is 13-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-isoquinolin-1-yl-7,14-dimethyl-6-phenylquinolino[4,3-j]phenanthridine.
What is the SMILES notation for 13-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-isoquinolin-1-yl-7,14-dimethyl-6-phenylquinolino[4,3-j]phenanthridine?
The canonical SMILES for 13-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-isoquinolin-1-yl-7,14-dimethyl-6-phenylquinolino[4,3-j]phenanthridine is C=C/C=C(\C=C/C)c1nc2ccccc2c2c(C)c3c(-c4ccccc4)nc4cc(-c5nccc6ccccc56)ccc4c3c(C)c12.
What is the InChIKey of 13-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-isoquinolin-1-yl-7,14-dimethyl-6-phenylquinolino[4,3-j]phenanthridine?
The InChIKey is JSERFAJAEKYHIB-WZPAVONZSA-N. The full InChI is InChI=1S/C44H33N3/c1-5-14-30(15-6-2)43-40-28(4)39-35-23-22-32(42-33-19-11-10-16-29(33)24-25-45-42)26-37(35)47-44(31-17-8-7-9-18-31)41(39)27(3)38(40)34-20-12-13-21-36(34)46-43/h5-26H,1H2,2-4H3/b15-6-,30-14+.
What are the key properties of 13-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-isoquinolin-1-yl-7,14-dimethyl-6-phenylquinolino[4,3-j]phenanthridine?
13-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-isoquinolin-1-yl-7,14-dimethyl-6-phenylquinolino[4,3-j]phenanthridine has a molecular weight of 603.77 g/mol, XLogP of 11.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-isoquinolin-1-yl-7,14-dimethyl-6-phenylquinolino[4,3-j]phenanthridine is sourced from PubChem (CID 166956957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).