1-N,1-N,3-N,6-N,6-N,8-N,8-N-heptakis(4-ethenylphenyl)-3-N-(4-methylphenyl)pyrene-1,3,6,8-tetramine

C79H62N4 — CID 171053082

IUPAC1-N,1-N,3-N,6-N,6-N,8-N,8-N-heptakis(4-ethenylphenyl)-3-N-(4-methylphenyl)pyrene-1,3,6,8-tetramine
SMILESC=Cc1ccc(N(c2ccc(C)cc2)c2cc(N(c3ccc(C=C)cc3)c3ccc(C=C)cc3)c3ccc4c(N(c5ccc(C=C)cc5)c5ccc(C=C)cc5)cc(N(c5ccc(C=C)cc5)c5ccc(C=C)cc5)c5ccc2c3c54)cc1
InChIInChI=1S/C79H62N4/c1-9-55-18-34-63(35-19-55)80(62-32-16-54(8)17-33-62)74-52-75(81(64-36-20-56(10-2)21-37-64)65-38-22-57(11-3)23-39-65)71-50-51-73-77(83(68-44-28-60(14-6)29-45-68)69-46-30-61(15-7)31-47-69)53-76(72-49-48-70(74)78(71)79(72)73)82(66-40-24-58(12-4)25-41-66)67-42-26-59(13-5)27-43-67/h9-53H,1-7H2,8H3
InChIKeyVXKILGAXAMOZBG-UHFFFAOYSA-N
MW1067.39 g/mol
LogP23.27
Rot. Bonds19

About 1-N,1-N,3-N,6-N,6-N,8-N,8-N-heptakis(4-ethenylphenyl)-3-N-(4-methylphenyl)pyrene-1,3,6,8-tetramine

1-N,1-N,3-N,6-N,6-N,8-N,8-N-heptakis(4-ethenylphenyl)-3-N-(4-methylphenyl)pyrene-1,3,6,8-tetramine (PubChem CID 171053082) has the molecular formula C79H62N4 and a molecular weight of 1067.39 g/mol. Its IUPAC name is 1-N,1-N,3-N,6-N,6-N,8-N,8-N-heptakis(4-ethenylphenyl)-3-N-(4-methylphenyl)pyrene-1,3,6,8-tetramine.

Molecular Properties

Compound Name1-N,1-N,3-N,6-N,6-N,8-N,8-N-heptakis(4-ethenylphenyl)-3-N-(4-methylphenyl)pyrene-1,3,6,8-tetramine
PubChem CID171053082
Molecular FormulaC79H62N4
Molecular Weight1067.39 g/mol
Exact Mass1066.50
IUPAC Name1-N,1-N,3-N,6-N,6-N,8-N,8-N-heptakis(4-ethenylphenyl)-3-N-(4-methylphenyl)pyrene-1,3,6,8-tetramine
SMILESC=Cc1ccc(N(c2ccc(C)cc2)c2cc(N(c3ccc(C=C)cc3)c3ccc(C=C)cc3)c3ccc4c(N(c5ccc(C=C)cc5)c5ccc(C=C)cc5)cc(N(c5ccc(C=C)cc5)c5ccc(C=C)cc5)c5ccc2c3c54)cc1
InChIInChI=1S/C79H62N4/c1-9-55-18-34-63(35-19-55)80(62-32-16-54(8)17-33-62)74-52-75(81(64-36-20-56(10-2)21-37-64)65-38-22-57(11-3)23-39-65)71-50-51-73-77(83(68-44-28-60(14-6)29-45-68)69-46-30-61(15-7)31-47-69)53-76(72-49-48-70(74)78(71)79(72)73)82(66-40-24-58(12-4)25-41-66)67-42-26-59(13-5)27-43-67/h9-53H,1-7H2,8H3
InChIKeyVXKILGAXAMOZBG-UHFFFAOYSA-N
XLogP23.27
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001067.39
LogP ≤ 523.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-N,1-N,3-N,6-N,6-N,8-N,8-N-heptakis(4-ethenylphenyl)-3-N-(4-methylphenyl)pyrene-1,3,6,8-tetramine 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

N-(4-ethenylphenyl)-3-methyl-N-(4-methylphenyl)aniline
CID 69459469
1-N,3-N,6-N,8-N-tetrakis(4-methylphenyl)-1-N,3-N,6-N,8-N-tetrakis(2,3,4,5,6-pentamethylphenyl)pyrene-1,3,6,8-tetramine
CID 59309194
N-(3,5-dimethylphenyl)-N-(4-ethenylphenyl)-3,5-dimethylaniline
CID 69460355
3-N,3-N,10-N-tris(4-methylphenyl)-10-N-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]perylene-3,10-diamine
CID 20789612
CID 174976037
CID 174976037
1-ethenyl-4-methylbenzene;methane
CID 142136023
N-[4-[4-(4-ethenyl-N-(3-methylphenyl)anilino)phenyl]phenyl]-3-methyl-N-phenylaniline
CID 21044922
3-N,3-N,10-N,10-N-tetrakis(4-methylphenyl)perylene-3,10-diamine
CID 20710089
N-(4-ethenylphenyl)-N-naphthalen-1-ylhexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaen-4-amine
CID 144754323
bis(1-ethenyl-4-methylbenzene);formaldehyde
CID 144930982
1-(4-ethenylphenyl)-4-(4-methylphenyl)benzene
CID 123748481
1-ethenyl-4-methylbenzene;methanamine
CID 23466173

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,3-N,6-N,6-N,8-N,8-N-heptakis(4-ethenylphenyl)-3-N-(4-methylphenyl)pyrene-1,3,6,8-tetramine?
The IUPAC name of 1-N,1-N,3-N,6-N,6-N,8-N,8-N-heptakis(4-ethenylphenyl)-3-N-(4-methylphenyl)pyrene-1,3,6,8-tetramine (CID 171053082) is 1-N,1-N,3-N,6-N,6-N,8-N,8-N-heptakis(4-ethenylphenyl)-3-N-(4-methylphenyl)pyrene-1,3,6,8-tetramine.
What is the SMILES notation for 1-N,1-N,3-N,6-N,6-N,8-N,8-N-heptakis(4-ethenylphenyl)-3-N-(4-methylphenyl)pyrene-1,3,6,8-tetramine?
The canonical SMILES for 1-N,1-N,3-N,6-N,6-N,8-N,8-N-heptakis(4-ethenylphenyl)-3-N-(4-methylphenyl)pyrene-1,3,6,8-tetramine is C=Cc1ccc(N(c2ccc(C)cc2)c2cc(N(c3ccc(C=C)cc3)c3ccc(C=C)cc3)c3ccc4c(N(c5ccc(C=C)cc5)c5ccc(C=C)cc5)cc(N(c5ccc(C=C)cc5)c5ccc(C=C)cc5)c5ccc2c3c54)cc1.
What is the InChIKey of 1-N,1-N,3-N,6-N,6-N,8-N,8-N-heptakis(4-ethenylphenyl)-3-N-(4-methylphenyl)pyrene-1,3,6,8-tetramine?
The InChIKey is VXKILGAXAMOZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H62N4/c1-9-55-18-34-63(35-19-55)80(62-32-16-54(8)17-33-62)74-52-75(81(64-36-20-56(10-2)21-37-64)65-38-22-57(11-3)23-39-65)71-50-51-73-77(83(68-44-28-60(14-6)29-45-68)69-46-30-61(15-7)31-47-69)53-76(72-49-48-70(74)78(71)79(72)73)82(66-40-24-58(12-4)25-41-66)67-42-26-59(13-5)27-43-67/h9-53H,1-7H2,8H3.
What are the key properties of 1-N,1-N,3-N,6-N,6-N,8-N,8-N-heptakis(4-ethenylphenyl)-3-N-(4-methylphenyl)pyrene-1,3,6,8-tetramine?
1-N,1-N,3-N,6-N,6-N,8-N,8-N-heptakis(4-ethenylphenyl)-3-N-(4-methylphenyl)pyrene-1,3,6,8-tetramine has a molecular weight of 1067.39 g/mol, XLogP of 23.27, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,3-N,6-N,6-N,8-N,8-N-heptakis(4-ethenylphenyl)-3-N-(4-methylphenyl)pyrene-1,3,6,8-tetramine is sourced from PubChem (CID 171053082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).