2-(ethylamino)-5-[2-[2-[2-[4-(ethylamino)-5-oxocyclohepta-1,3,6-trien-1-yl]ethynyl]-4,5-dioctylphenyl]ethynyl]cyclohepta-2,4,6-trien-1-one

C44H56N2O2 — CID 102347773

IUPAC2-(ethylamino)-5-[2-[2-[2-[4-(ethylamino)-5-oxocyclohepta-1,3,6-trien-1-yl]ethynyl]-4,5-dioctylphenyl]ethynyl]cyclohepta-2,4,6-trien-1-one
SMILESCCCCCCCCc1cc(C#Cc2ccc(NCC)c(=O)cc2)c(C#Cc2ccc(NCC)c(=O)cc2)cc1CCCCCCCC
InChIInChI=1S/C44H56N2O2/c1-5-9-11-13-15-17-19-37-33-39(27-21-35-23-29-41(45-7-3)43(47)31-25-35)40(34-38(37)20-18-16-14-12-10-6-2)28-22-36-24-30-42(46-8-4)44(48)32-26-36/h23-26,29-34H,5-20H2,1-4H3,(H,45,47)(H,46,48)
InChIKeyFHEIAJRRONPWIT-UHFFFAOYSA-N
MW644.94 g/mol
LogP9.88
Rot. Bonds18

About 2-(ethylamino)-5-[2-[2-[2-[4-(ethylamino)-5-oxocyclohepta-1,3,6-trien-1-yl]ethynyl]-4,5-dioctylphenyl]ethynyl]cyclohepta-2,4,6-trien-1-one

2-(ethylamino)-5-[2-[2-[2-[4-(ethylamino)-5-oxocyclohepta-1,3,6-trien-1-yl]ethynyl]-4,5-dioctylphenyl]ethynyl]cyclohepta-2,4,6-trien-1-one (PubChem CID 102347773) has the molecular formula C44H56N2O2 and a molecular weight of 644.94 g/mol. Its IUPAC name is 2-(ethylamino)-5-[2-[2-[2-[4-(ethylamino)-5-oxocyclohepta-1,3,6-trien-1-yl]ethynyl]-4,5-dioctylphenyl]ethynyl]cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-(ethylamino)-5-[2-[2-[2-[4-(ethylamino)-5-oxocyclohepta-1,3,6-trien-1-yl]ethynyl]-4,5-dioctylphenyl]ethynyl]cyclohepta-2,4,6-trien-1-one
PubChem CID102347773
Molecular FormulaC44H56N2O2
Molecular Weight644.94 g/mol
Exact Mass644.43
IUPAC Name2-(ethylamino)-5-[2-[2-[2-[4-(ethylamino)-5-oxocyclohepta-1,3,6-trien-1-yl]ethynyl]-4,5-dioctylphenyl]ethynyl]cyclohepta-2,4,6-trien-1-one
SMILESCCCCCCCCc1cc(C#Cc2ccc(NCC)c(=O)cc2)c(C#Cc2ccc(NCC)c(=O)cc2)cc1CCCCCCCC
InChIInChI=1S/C44H56N2O2/c1-5-9-11-13-15-17-19-37-33-39(27-21-35-23-29-41(45-7-3)43(47)31-25-35)40(34-38(37)20-18-16-14-12-10-6-2)28-22-36-24-30-42(46-8-4)44(48)32-26-36/h23-26,29-34H,5-20H2,1-4H3,(H,45,47)(H,46,48)
InChIKeyFHEIAJRRONPWIT-UHFFFAOYSA-N
XLogP9.88
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.94
LogP ≤ 59.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(ethylamino)-5-[2-[2-[2-[4-(ethylamino)-5-oxocyclohepta-1,3,6-trien-1-yl]ethynyl]-4,5-dioctylphenyl]ethynyl]cyclohepta-2,4,6-trien-1-one with MolForge

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Related Compounds

1,4-bis[2-[4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-dipentylbenzene
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1,4-bis[2-[2,5-diethyl-4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-diethylbenzene
CID 101365692
5-[4-[5-oxo-4-(propylamino)cyclohepta-1,3,6-trien-1-yl]buta-1,3-diynyl]-2-(propylamino)cyclohepta-2,4,6-trien-1-one
CID 102046426
4,5-diheptylbenzene-1,2-dicarbonitrile
CID 10947312
6,7,14,15,22,23-hexakis[2-(4-dodecylphenyl)ethynyl]tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triyne
CID 101477743
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
4,5-dipentylbenzene-1,2-dicarbonitrile
CID 15878025
S-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-3-dodecylphenyl]ethynyl]phenyl] ethanethioate
CID 10722205
[4-[2-[2,5-dihexyl-4-[2-(4-hydroxyphenyl)ethynyl]phenyl]ethynyl]phenyl] 2-bromopropanoate
CID 102379828
4-[2-[2-ethyl-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 101015043
1,4-difluoro-2-[2-(4-heptylphenyl)ethynyl]-5-[2-(4-nonylphenyl)ethynyl]benzene
CID 18960043
1-[2-(4-hexylphenyl)ethynyl]-2-methyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 100957951

Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-5-[2-[2-[2-[4-(ethylamino)-5-oxocyclohepta-1,3,6-trien-1-yl]ethynyl]-4,5-dioctylphenyl]ethynyl]cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-(ethylamino)-5-[2-[2-[2-[4-(ethylamino)-5-oxocyclohepta-1,3,6-trien-1-yl]ethynyl]-4,5-dioctylphenyl]ethynyl]cyclohepta-2,4,6-trien-1-one (CID 102347773) is 2-(ethylamino)-5-[2-[2-[2-[4-(ethylamino)-5-oxocyclohepta-1,3,6-trien-1-yl]ethynyl]-4,5-dioctylphenyl]ethynyl]cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-(ethylamino)-5-[2-[2-[2-[4-(ethylamino)-5-oxocyclohepta-1,3,6-trien-1-yl]ethynyl]-4,5-dioctylphenyl]ethynyl]cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-(ethylamino)-5-[2-[2-[2-[4-(ethylamino)-5-oxocyclohepta-1,3,6-trien-1-yl]ethynyl]-4,5-dioctylphenyl]ethynyl]cyclohepta-2,4,6-trien-1-one is CCCCCCCCc1cc(C#Cc2ccc(NCC)c(=O)cc2)c(C#Cc2ccc(NCC)c(=O)cc2)cc1CCCCCCCC.
What is the InChIKey of 2-(ethylamino)-5-[2-[2-[2-[4-(ethylamino)-5-oxocyclohepta-1,3,6-trien-1-yl]ethynyl]-4,5-dioctylphenyl]ethynyl]cyclohepta-2,4,6-trien-1-one?
The InChIKey is FHEIAJRRONPWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H56N2O2/c1-5-9-11-13-15-17-19-37-33-39(27-21-35-23-29-41(45-7-3)43(47)31-25-35)40(34-38(37)20-18-16-14-12-10-6-2)28-22-36-24-30-42(46-8-4)44(48)32-26-36/h23-26,29-34H,5-20H2,1-4H3,(H,45,47)(H,46,48).
What are the key properties of 2-(ethylamino)-5-[2-[2-[2-[4-(ethylamino)-5-oxocyclohepta-1,3,6-trien-1-yl]ethynyl]-4,5-dioctylphenyl]ethynyl]cyclohepta-2,4,6-trien-1-one?
2-(ethylamino)-5-[2-[2-[2-[4-(ethylamino)-5-oxocyclohepta-1,3,6-trien-1-yl]ethynyl]-4,5-dioctylphenyl]ethynyl]cyclohepta-2,4,6-trien-1-one has a molecular weight of 644.94 g/mol, XLogP of 9.88, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-5-[2-[2-[2-[4-(ethylamino)-5-oxocyclohepta-1,3,6-trien-1-yl]ethynyl]-4,5-dioctylphenyl]ethynyl]cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 102347773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).