3-[(Z)-but-1-enyl]-6-cyclohexa-1,5-dien-1-yl-2-methyl-8-[3-(6-phenyl-11,12-dihydrobenzo[k]phenanthridin-8-yl)cyclohexa-1,3-dien-1-yl]-1,2,8a,12a-tetrahydrobenzo[k]phenanthridine

C57H50N2 — CID 129183046

IUPAC3-[(Z)-but-1-enyl]-6-cyclohexa-1,5-dien-1-yl-2-methyl-8-[3-(6-phenyl-11,12-dihydrobenzo[k]phenanthridin-8-yl)cyclohexa-1,3-dien-1-yl]-1,2,8a,12a-tetrahydrobenzo[k]phenanthridine
SMILESCC/C=C\C1=Cc2nc(C3=CCCC=C3)c3c(c2CC1C)C1C=CC=CC1C(C1=CC(c2cc4c(-c5ccccc5)nc5ccccc5c4c4c2C=CCC4)=CCC1)=C3
InChIInChI=1S/C57H50N2/c1-3-4-18-39-33-53-49(31-36(39)2)55-45-28-14-12-26-43(45)48(35-51(55)57(59-53)38-21-9-6-10-22-38)41-24-17-23-40(32-41)47-34-50-54(44-27-13-11-25-42(44)47)46-29-15-16-30-52(46)58-56(50)37-19-7-5-8-20-37/h4-5,7-9,11-12,14-16,18-23,25-26,28-30,32-36,43,45H,3,6,10,13,17,24,27,31H2,1-2H3/b18-4-
InChIKeyWVLZFGCPQOSYOS-LMXLVEHLSA-N
MW763.04 g/mol
LogP14.71
Rot. Bonds6

About 3-[(Z)-but-1-enyl]-6-cyclohexa-1,5-dien-1-yl-2-methyl-8-[3-(6-phenyl-11,12-dihydrobenzo[k]phenanthridin-8-yl)cyclohexa-1,3-dien-1-yl]-1,2,8a,12a-tetrahydrobenzo[k]phenanthridine

3-[(Z)-but-1-enyl]-6-cyclohexa-1,5-dien-1-yl-2-methyl-8-[3-(6-phenyl-11,12-dihydrobenzo[k]phenanthridin-8-yl)cyclohexa-1,3-dien-1-yl]-1,2,8a,12a-tetrahydrobenzo[k]phenanthridine (PubChem CID 129183046) has the molecular formula C57H50N2 and a molecular weight of 763.04 g/mol. Its IUPAC name is 3-[(Z)-but-1-enyl]-6-cyclohexa-1,5-dien-1-yl-2-methyl-8-[3-(6-phenyl-11,12-dihydrobenzo[k]phenanthridin-8-yl)cyclohexa-1,3-dien-1-yl]-1,2,8a,12a-tetrahydrobenzo[k]phenanthridine.

Molecular Properties

Compound Name3-[(Z)-but-1-enyl]-6-cyclohexa-1,5-dien-1-yl-2-methyl-8-[3-(6-phenyl-11,12-dihydrobenzo[k]phenanthridin-8-yl)cyclohexa-1,3-dien-1-yl]-1,2,8a,12a-tetrahydrobenzo[k]phenanthridine
PubChem CID129183046
Molecular FormulaC57H50N2
Molecular Weight763.04 g/mol
Exact Mass762.40
IUPAC Name3-[(Z)-but-1-enyl]-6-cyclohexa-1,5-dien-1-yl-2-methyl-8-[3-(6-phenyl-11,12-dihydrobenzo[k]phenanthridin-8-yl)cyclohexa-1,3-dien-1-yl]-1,2,8a,12a-tetrahydrobenzo[k]phenanthridine
SMILESCC/C=C\C1=Cc2nc(C3=CCCC=C3)c3c(c2CC1C)C1C=CC=CC1C(C1=CC(c2cc4c(-c5ccccc5)nc5ccccc5c4c4c2C=CCC4)=CCC1)=C3
InChIInChI=1S/C57H50N2/c1-3-4-18-39-33-53-49(31-36(39)2)55-45-28-14-12-26-43(45)48(35-51(55)57(59-53)38-21-9-6-10-22-38)41-24-17-23-40(32-41)47-34-50-54(44-27-13-11-25-42(44)47)46-29-15-16-30-52(46)58-56(50)37-19-7-5-8-20-37/h4-5,7-9,11-12,14-16,18-23,25-26,28-30,32-36,43,45H,3,6,10,13,17,24,27,31H2,1-2H3/b18-4-
InChIKeyWVLZFGCPQOSYOS-LMXLVEHLSA-N
XLogP14.71
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.04
LogP ≤ 514.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(Z)-but-1-enyl]-6-cyclohexa-1,5-dien-1-yl-2-methyl-8-[3-(6-phenyl-11,12-dihydrobenzo[k]phenanthridin-8-yl)cyclohexa-1,3-dien-1-yl]-1,2,8a,12a-tetrahydrobenzo[k]phenanthridine with MolForge

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Related Compounds

9-cyclohexa-1,5-dien-1-yl-3-[10-[10-[9-[(2Z,4E)-hepta-2,4-dien-4-yl]-5,6-dihydrophenanthren-3-yl]anthracen-9-yl]anthracen-9-yl]phenanthrene
CID 145267303
2-cyclohexa-1,5-dien-1-yl-4-(3-phenylphenyl)quinazoline
CID 142415982
13-cyclohexa-1,5-dien-1-yl-3-(3,5-dipyridin-3-ylphenyl)-7,14-dimethyl-6-phenylquinolino[4,3-j]phenanthridine
CID 166956917
3-[3-(4a,7,8,10a-tetrahydrophenanthren-2-yl)cyclohexa-1,3-dien-1-yl]-10-[3-(1,2,4b,8a-tetrahydrophenanthren-2-yl)cyclohexa-1,3-dien-1-yl]-1,2-dihydrotriphenylene
CID 123617076
7-[(1E,3E,5E,6Z)-4-[4-[(Z)-but-1-enyl]-5-methylcyclohexa-1,3-dien-1-yl]-6-ethylidene-3,9-dimethyl-7-naphthalen-1-yl-5-propylidenecyclonona-1,3,7-trien-1-yl]-9,9-dimethyl-1,2-dihydrofluorene
CID 144926060
6-[3-[6-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-phenylpyrimidin-4-yl]-5-(2-methyl-3-phenylphenyl)phenyl]phenanthridine
CID 154955581
2-(3-bromophenyl)-4-cyclohexa-1,5-dien-1-ylquinazoline
CID 134432211
7-(4-phenylphenyl)-3-(3,4,5,6-tetrahydrophenanthren-9-yl)-7a,11a-dihydrobenzo[c]carbazole
CID 130351173
N-cyclohexa-2,4-dien-1-yl-N-phenyl-4-[10-[4-(N-phenylanilino)phenyl]-3,4-dihydroanthracen-9-yl]aniline
CID 71012747
3-(2-cyclohexa-1,5-dien-1-ylquinazolin-4-yl)-9-phenyl-6-(2-phenylquinazolin-4-yl)carbazole
CID 143224463
6-(5,6-dihydronaphthalen-2-yl)-8-[3-[3-(6-phenyl-2-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine
CID 147077186
2-cyclohexa-2,4-dien-1-yl-4-[4-[3-(5-naphthalen-2-ylnaphtho[1,2-b][1]benzofuran-7-yl)cyclohexa-1,3-dien-1-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 167113591

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-but-1-enyl]-6-cyclohexa-1,5-dien-1-yl-2-methyl-8-[3-(6-phenyl-11,12-dihydrobenzo[k]phenanthridin-8-yl)cyclohexa-1,3-dien-1-yl]-1,2,8a,12a-tetrahydrobenzo[k]phenanthridine?
The IUPAC name of 3-[(Z)-but-1-enyl]-6-cyclohexa-1,5-dien-1-yl-2-methyl-8-[3-(6-phenyl-11,12-dihydrobenzo[k]phenanthridin-8-yl)cyclohexa-1,3-dien-1-yl]-1,2,8a,12a-tetrahydrobenzo[k]phenanthridine (CID 129183046) is 3-[(Z)-but-1-enyl]-6-cyclohexa-1,5-dien-1-yl-2-methyl-8-[3-(6-phenyl-11,12-dihydrobenzo[k]phenanthridin-8-yl)cyclohexa-1,3-dien-1-yl]-1,2,8a,12a-tetrahydrobenzo[k]phenanthridine.
What is the SMILES notation for 3-[(Z)-but-1-enyl]-6-cyclohexa-1,5-dien-1-yl-2-methyl-8-[3-(6-phenyl-11,12-dihydrobenzo[k]phenanthridin-8-yl)cyclohexa-1,3-dien-1-yl]-1,2,8a,12a-tetrahydrobenzo[k]phenanthridine?
The canonical SMILES for 3-[(Z)-but-1-enyl]-6-cyclohexa-1,5-dien-1-yl-2-methyl-8-[3-(6-phenyl-11,12-dihydrobenzo[k]phenanthridin-8-yl)cyclohexa-1,3-dien-1-yl]-1,2,8a,12a-tetrahydrobenzo[k]phenanthridine is CC/C=C\C1=Cc2nc(C3=CCCC=C3)c3c(c2CC1C)C1C=CC=CC1C(C1=CC(c2cc4c(-c5ccccc5)nc5ccccc5c4c4c2C=CCC4)=CCC1)=C3.
What is the InChIKey of 3-[(Z)-but-1-enyl]-6-cyclohexa-1,5-dien-1-yl-2-methyl-8-[3-(6-phenyl-11,12-dihydrobenzo[k]phenanthridin-8-yl)cyclohexa-1,3-dien-1-yl]-1,2,8a,12a-tetrahydrobenzo[k]phenanthridine?
The InChIKey is WVLZFGCPQOSYOS-LMXLVEHLSA-N. The full InChI is InChI=1S/C57H50N2/c1-3-4-18-39-33-53-49(31-36(39)2)55-45-28-14-12-26-43(45)48(35-51(55)57(59-53)38-21-9-6-10-22-38)41-24-17-23-40(32-41)47-34-50-54(44-27-13-11-25-42(44)47)46-29-15-16-30-52(46)58-56(50)37-19-7-5-8-20-37/h4-5,7-9,11-12,14-16,18-23,25-26,28-30,32-36,43,45H,3,6,10,13,17,24,27,31H2,1-2H3/b18-4-.
What are the key properties of 3-[(Z)-but-1-enyl]-6-cyclohexa-1,5-dien-1-yl-2-methyl-8-[3-(6-phenyl-11,12-dihydrobenzo[k]phenanthridin-8-yl)cyclohexa-1,3-dien-1-yl]-1,2,8a,12a-tetrahydrobenzo[k]phenanthridine?
3-[(Z)-but-1-enyl]-6-cyclohexa-1,5-dien-1-yl-2-methyl-8-[3-(6-phenyl-11,12-dihydrobenzo[k]phenanthridin-8-yl)cyclohexa-1,3-dien-1-yl]-1,2,8a,12a-tetrahydrobenzo[k]phenanthridine has a molecular weight of 763.04 g/mol, XLogP of 14.71, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-but-1-enyl]-6-cyclohexa-1,5-dien-1-yl-2-methyl-8-[3-(6-phenyl-11,12-dihydrobenzo[k]phenanthridin-8-yl)cyclohexa-1,3-dien-1-yl]-1,2,8a,12a-tetrahydrobenzo[k]phenanthridine is sourced from PubChem (CID 129183046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).