2-[5,9-bis(4-octadecoxy-7-oxocyclohepta-1,3,5-trien-1-yl)-1,5,9-triazacyclododec-1-yl]-5-octadecoxycyclohepta-2,4,6-trien-1-one

C84H141N3O6 — CID 102041904

IUPAC2-[5,9-bis(4-octadecoxy-7-oxocyclohepta-1,3,5-trien-1-yl)-1,5,9-triazacyclododec-1-yl]-5-octadecoxycyclohepta-2,4,6-trien-1-one
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(N2CCCN(c3ccc(OCCCCCCCCCCCCCCCCCC)ccc3=O)CCCN(c3ccc(OCCCCCCCCCCCCCCCCCC)ccc3=O)CCC2)c(=O)cc1
InChIInChI=1S/C84H141N3O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-73-91-76-55-61-79(82(88)64-58-76)85-67-52-69-86(80-62-56-77(59-65-83(80)89)92-74-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)71-54-72-87(70-53-68-85)81-63-57-78(60-66-84(81)90)93-75-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h55-66H,4-54,67-75H2,1-3H3
InChIKeyZKNCXNKKTUJSIZ-UHFFFAOYSA-N
MW1289.07 g/mol
LogP23.69
Rot. Bonds57

About 2-[5,9-bis(4-octadecoxy-7-oxocyclohepta-1,3,5-trien-1-yl)-1,5,9-triazacyclododec-1-yl]-5-octadecoxycyclohepta-2,4,6-trien-1-one

2-[5,9-bis(4-octadecoxy-7-oxocyclohepta-1,3,5-trien-1-yl)-1,5,9-triazacyclododec-1-yl]-5-octadecoxycyclohepta-2,4,6-trien-1-one (PubChem CID 102041904) has the molecular formula C84H141N3O6 and a molecular weight of 1289.07 g/mol. Its IUPAC name is 2-[5,9-bis(4-octadecoxy-7-oxocyclohepta-1,3,5-trien-1-yl)-1,5,9-triazacyclododec-1-yl]-5-octadecoxycyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-[5,9-bis(4-octadecoxy-7-oxocyclohepta-1,3,5-trien-1-yl)-1,5,9-triazacyclododec-1-yl]-5-octadecoxycyclohepta-2,4,6-trien-1-one
PubChem CID102041904
Molecular FormulaC84H141N3O6
Molecular Weight1289.07 g/mol
Exact Mass1288.08
IUPAC Name2-[5,9-bis(4-octadecoxy-7-oxocyclohepta-1,3,5-trien-1-yl)-1,5,9-triazacyclododec-1-yl]-5-octadecoxycyclohepta-2,4,6-trien-1-one
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(N2CCCN(c3ccc(OCCCCCCCCCCCCCCCCCC)ccc3=O)CCCN(c3ccc(OCCCCCCCCCCCCCCCCCC)ccc3=O)CCC2)c(=O)cc1
InChIInChI=1S/C84H141N3O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-73-91-76-55-61-79(82(88)64-58-76)85-67-52-69-86(80-62-56-77(59-65-83(80)89)92-74-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)71-54-72-87(70-53-68-85)81-63-57-78(60-66-84(81)90)93-75-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h55-66H,4-54,67-75H2,1-3H3
InChIKeyZKNCXNKKTUJSIZ-UHFFFAOYSA-N
XLogP23.69
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds57
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001289.07
LogP ≤ 523.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[5,9-bis(4-octadecoxy-7-oxocyclohepta-1,3,5-trien-1-yl)-1,5,9-triazacyclododec-1-yl]-5-octadecoxycyclohepta-2,4,6-trien-1-one with MolForge

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Related Compounds

2-[5,9-bis(4-decoxy-7-oxocyclohepta-1,3,5-trien-1-yl)-1,5,9-triazacyclododec-1-yl]-5-decoxycyclohepta-2,4,6-trien-1-one
CID 102041905
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6,13-bis(4-octoxyphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 122373774
(5E)-5-[(4-heptoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
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Frequently Asked Questions

What is the IUPAC name of 2-[5,9-bis(4-octadecoxy-7-oxocyclohepta-1,3,5-trien-1-yl)-1,5,9-triazacyclododec-1-yl]-5-octadecoxycyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-[5,9-bis(4-octadecoxy-7-oxocyclohepta-1,3,5-trien-1-yl)-1,5,9-triazacyclododec-1-yl]-5-octadecoxycyclohepta-2,4,6-trien-1-one (CID 102041904) is 2-[5,9-bis(4-octadecoxy-7-oxocyclohepta-1,3,5-trien-1-yl)-1,5,9-triazacyclododec-1-yl]-5-octadecoxycyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-[5,9-bis(4-octadecoxy-7-oxocyclohepta-1,3,5-trien-1-yl)-1,5,9-triazacyclododec-1-yl]-5-octadecoxycyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-[5,9-bis(4-octadecoxy-7-oxocyclohepta-1,3,5-trien-1-yl)-1,5,9-triazacyclododec-1-yl]-5-octadecoxycyclohepta-2,4,6-trien-1-one is CCCCCCCCCCCCCCCCCCOc1ccc(N2CCCN(c3ccc(OCCCCCCCCCCCCCCCCCC)ccc3=O)CCCN(c3ccc(OCCCCCCCCCCCCCCCCCC)ccc3=O)CCC2)c(=O)cc1.
What is the InChIKey of 2-[5,9-bis(4-octadecoxy-7-oxocyclohepta-1,3,5-trien-1-yl)-1,5,9-triazacyclododec-1-yl]-5-octadecoxycyclohepta-2,4,6-trien-1-one?
The InChIKey is ZKNCXNKKTUJSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H141N3O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-73-91-76-55-61-79(82(88)64-58-76)85-67-52-69-86(80-62-56-77(59-65-83(80)89)92-74-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)71-54-72-87(70-53-68-85)81-63-57-78(60-66-84(81)90)93-75-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h55-66H,4-54,67-75H2,1-3H3.
What are the key properties of 2-[5,9-bis(4-octadecoxy-7-oxocyclohepta-1,3,5-trien-1-yl)-1,5,9-triazacyclododec-1-yl]-5-octadecoxycyclohepta-2,4,6-trien-1-one?
2-[5,9-bis(4-octadecoxy-7-oxocyclohepta-1,3,5-trien-1-yl)-1,5,9-triazacyclododec-1-yl]-5-octadecoxycyclohepta-2,4,6-trien-1-one has a molecular weight of 1289.07 g/mol, XLogP of 23.69, 57 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,9-bis(4-octadecoxy-7-oxocyclohepta-1,3,5-trien-1-yl)-1,5,9-triazacyclododec-1-yl]-5-octadecoxycyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 102041904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).