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

C60H93N3O6 — CID 102041905

IUPAC2-[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
SMILESCCCCCCCCCCOc1ccc(N2CCCN(c3ccc(OCCCCCCCCCC)ccc3=O)CCCN(c3ccc(OCCCCCCCCCC)ccc3=O)CCC2)c(=O)cc1
InChIInChI=1S/C60H93N3O6/c1-4-7-10-13-16-19-22-25-49-67-52-31-37-55(58(64)40-34-52)61-43-28-45-62(56-38-32-53(35-41-59(56)65)68-50-26-23-20-17-14-11-8-5-2)47-30-48-63(46-29-44-61)57-39-33-54(36-42-60(57)66)69-51-27-24-21-18-15-12-9-6-3/h31-42H,4-30,43-51H2,1-3H3
InChIKeyMZSPSWCFGFCJTE-UHFFFAOYSA-N
MW952.42 g/mol
LogP14.33
Rot. Bonds33

About 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

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 (PubChem CID 102041905) has the molecular formula C60H93N3O6 and a molecular weight of 952.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID102041905
Molecular FormulaC60H93N3O6
Molecular Weight952.42 g/mol
Exact Mass951.71
IUPAC Name2-[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
SMILESCCCCCCCCCCOc1ccc(N2CCCN(c3ccc(OCCCCCCCCCC)ccc3=O)CCCN(c3ccc(OCCCCCCCCCC)ccc3=O)CCC2)c(=O)cc1
InChIInChI=1S/C60H93N3O6/c1-4-7-10-13-16-19-22-25-49-67-52-31-37-55(58(64)40-34-52)61-43-28-45-62(56-38-32-53(35-41-59(56)65)68-50-26-23-20-17-14-11-8-5-2)47-30-48-63(46-29-44-61)57-39-33-54(36-42-60(57)66)69-51-27-24-21-18-15-12-9-6-3/h31-42H,4-30,43-51H2,1-3H3
InChIKeyMZSPSWCFGFCJTE-UHFFFAOYSA-N
XLogP14.33
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds33
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500952.42
LogP ≤ 514.33
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-decoxy-7-oxocyclohepta-1,3,5-trien-1-yl)-1,5,9-triazacyclododec-1-yl]-5-decoxycyclohepta-2,4,6-trien-1-one with MolForge

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Related Compounds

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
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CID 11058060
1-(3-nitro-4-pyrrolidin-1-ylphenyl)-N-(4-octoxyphenyl)methanimine
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CID 91712423
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
CID 17045284

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCOc1ccc(N2CCCN(c3ccc(OCCCCCCCCCC)ccc3=O)CCCN(c3ccc(OCCCCCCCCCC)ccc3=O)CCC2)c(=O)cc1.
What is the InChIKey of 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?
The InChIKey is MZSPSWCFGFCJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H93N3O6/c1-4-7-10-13-16-19-22-25-49-67-52-31-37-55(58(64)40-34-52)61-43-28-45-62(56-38-32-53(35-41-59(56)65)68-50-26-23-20-17-14-11-8-5-2)47-30-48-63(46-29-44-61)57-39-33-54(36-42-60(57)66)69-51-27-24-21-18-15-12-9-6-3/h31-42H,4-30,43-51H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 952.42 g/mol, XLogP of 14.33, 33 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-decoxy-7-oxocyclohepta-1,3,5-trien-1-yl)-1,5,9-triazacyclododec-1-yl]-5-decoxycyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 102041905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).