4-[4-[3-[4-[4-(dimethylamino)phenyl]buta-1,3-diynyl]pyrazino[2,3-f][1,10]phenanthrolin-2-yl]buta-1,3-diynyl]-N,N-dimethylaniline

C38H26N6 — CID 12034142

IUPAC4-[4-[3-[4-[4-(dimethylamino)phenyl]buta-1,3-diynyl]pyrazino[2,3-f][1,10]phenanthrolin-2-yl]buta-1,3-diynyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C#CC#Cc2nc3c4cccnc4c4ncccc4c3nc2C#CC#Cc2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C38H26N6/c1-43(2)29-21-17-27(18-22-29)11-5-7-15-33-34(16-8-6-12-28-19-23-30(24-20-28)44(3)4)42-38-32-14-10-26-40-36(32)35-31(37(38)41-33)13-9-25-39-35/h9-10,13-14,17-26H,1-4H3
InChIKeyFJCCYJJLZAXEMD-UHFFFAOYSA-N
MW566.67 g/mol
LogP5.66
Rot. Bonds2

About 4-[4-[3-[4-[4-(dimethylamino)phenyl]buta-1,3-diynyl]pyrazino[2,3-f][1,10]phenanthrolin-2-yl]buta-1,3-diynyl]-N,N-dimethylaniline

4-[4-[3-[4-[4-(dimethylamino)phenyl]buta-1,3-diynyl]pyrazino[2,3-f][1,10]phenanthrolin-2-yl]buta-1,3-diynyl]-N,N-dimethylaniline (PubChem CID 12034142) has the molecular formula C38H26N6 and a molecular weight of 566.67 g/mol. Its IUPAC name is 4-[4-[3-[4-[4-(dimethylamino)phenyl]buta-1,3-diynyl]pyrazino[2,3-f][1,10]phenanthrolin-2-yl]buta-1,3-diynyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[4-[3-[4-[4-(dimethylamino)phenyl]buta-1,3-diynyl]pyrazino[2,3-f][1,10]phenanthrolin-2-yl]buta-1,3-diynyl]-N,N-dimethylaniline
PubChem CID12034142
Molecular FormulaC38H26N6
Molecular Weight566.67 g/mol
Exact Mass566.22
IUPAC Name4-[4-[3-[4-[4-(dimethylamino)phenyl]buta-1,3-diynyl]pyrazino[2,3-f][1,10]phenanthrolin-2-yl]buta-1,3-diynyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C#CC#Cc2nc3c4cccnc4c4ncccc4c3nc2C#CC#Cc2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C38H26N6/c1-43(2)29-21-17-27(18-22-29)11-5-7-15-33-34(16-8-6-12-28-19-23-30(24-20-28)44(3)4)42-38-32-14-10-26-40-36(32)35-31(37(38)41-33)13-9-25-39-35/h9-10,13-14,17-26H,1-4H3
InChIKeyFJCCYJJLZAXEMD-UHFFFAOYSA-N
XLogP5.66
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.67
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[4-[2-[4-(dimethylamino)phenyl]ethynyl]naphthalen-1-yl]ethynyl]-N,N-dimethylaniline
CID 131997733
azanide;2,8,11,17,23,26-hexazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1,3(16),4(9),5,7,10(15),11,13,17,19(24),20,22,25(30),26,28-pentadecaene;ruthenium
CID 164779457
3-[4-(dimethylamino)phenyl]-1-pyridin-2-ylprop-2-yn-1-one
CID 102313263
N,N-dimethyl-4-quinolin-8-ylsulfanylaniline
CID 177461808
3,6,9,12,15-pentazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene
CID 122642394
N,N-dimethyl-4-(3-pyridin-4-ylimidazo[4,5-f][1,10]phenanthrolin-2-yl)aniline;ethane
CID 145089608
pyrazino[2,3-f][4,7]phenanthroline-2,3-dicarbonitrile
CID 624748
4-(3H-imidazo[4,5-c]quinolin-2-yl)-N,N-dimethylaniline
CID 4219722
N,N-dimethyl-4-(3H-pyrrolo[2,3-f][1,10]phenanthrolin-2-yl)aniline
CID 159031768
quinoxalino[2,3-f][1,7]phenanthroline;quinoxalino[2,3-f][1,10]phenanthroline
CID 118008961
quinoxalino[3,2-f][1,10]phenanthroline-11-carbonitrile
CID 91283468
ethane;6,9,15,17,22-pentazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16(21),17,19-undecaene
CID 145351041

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[4-[4-(dimethylamino)phenyl]buta-1,3-diynyl]pyrazino[2,3-f][1,10]phenanthrolin-2-yl]buta-1,3-diynyl]-N,N-dimethylaniline?
The IUPAC name of 4-[4-[3-[4-[4-(dimethylamino)phenyl]buta-1,3-diynyl]pyrazino[2,3-f][1,10]phenanthrolin-2-yl]buta-1,3-diynyl]-N,N-dimethylaniline (CID 12034142) is 4-[4-[3-[4-[4-(dimethylamino)phenyl]buta-1,3-diynyl]pyrazino[2,3-f][1,10]phenanthrolin-2-yl]buta-1,3-diynyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[4-[3-[4-[4-(dimethylamino)phenyl]buta-1,3-diynyl]pyrazino[2,3-f][1,10]phenanthrolin-2-yl]buta-1,3-diynyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[4-[3-[4-[4-(dimethylamino)phenyl]buta-1,3-diynyl]pyrazino[2,3-f][1,10]phenanthrolin-2-yl]buta-1,3-diynyl]-N,N-dimethylaniline is CN(C)c1ccc(C#CC#Cc2nc3c4cccnc4c4ncccc4c3nc2C#CC#Cc2ccc(N(C)C)cc2)cc1.
What is the InChIKey of 4-[4-[3-[4-[4-(dimethylamino)phenyl]buta-1,3-diynyl]pyrazino[2,3-f][1,10]phenanthrolin-2-yl]buta-1,3-diynyl]-N,N-dimethylaniline?
The InChIKey is FJCCYJJLZAXEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26N6/c1-43(2)29-21-17-27(18-22-29)11-5-7-15-33-34(16-8-6-12-28-19-23-30(24-20-28)44(3)4)42-38-32-14-10-26-40-36(32)35-31(37(38)41-33)13-9-25-39-35/h9-10,13-14,17-26H,1-4H3.
What are the key properties of 4-[4-[3-[4-[4-(dimethylamino)phenyl]buta-1,3-diynyl]pyrazino[2,3-f][1,10]phenanthrolin-2-yl]buta-1,3-diynyl]-N,N-dimethylaniline?
4-[4-[3-[4-[4-(dimethylamino)phenyl]buta-1,3-diynyl]pyrazino[2,3-f][1,10]phenanthrolin-2-yl]buta-1,3-diynyl]-N,N-dimethylaniline has a molecular weight of 566.67 g/mol, XLogP of 5.66, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[4-[4-(dimethylamino)phenyl]buta-1,3-diynyl]pyrazino[2,3-f][1,10]phenanthrolin-2-yl]buta-1,3-diynyl]-N,N-dimethylaniline is sourced from PubChem (CID 12034142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).