9,14-ditert-butyl-22-oxa-6,10,13,15-tetrazahexacyclo[17.2.1.02,18.04,16.05,13.07,12]docosa-1,3,5,7,9,11,14,16,18,20-decaene

C25H24N4O — CID 123952986

IUPAC9,14-ditert-butyl-22-oxa-6,10,13,15-tetrazahexacyclo[17.2.1.02,18.04,16.05,13.07,12]docosa-1,3,5,7,9,11,14,16,18,20-decaene
SMILESCC(C)(C)c1cc2nc3c4cc5c6ccc(o6)c5cc4nc(C(C)(C)C)n3c2cn1
InChIInChI=1S/C25H24N4O/c1-24(2,3)21-11-17-18(12-26-21)29-22(27-17)15-9-13-14(20-8-7-19(13)30-20)10-16(15)28-23(29)25(4,5)6/h7-12H,1-6H3
InChIKeyLNQIXLPACPOMTP-UHFFFAOYSA-N
MW396.49 g/mol
LogP6.36
Rot. Bonds

About 9,14-ditert-butyl-22-oxa-6,10,13,15-tetrazahexacyclo[17.2.1.02,18.04,16.05,13.07,12]docosa-1,3,5,7,9,11,14,16,18,20-decaene

9,14-ditert-butyl-22-oxa-6,10,13,15-tetrazahexacyclo[17.2.1.02,18.04,16.05,13.07,12]docosa-1,3,5,7,9,11,14,16,18,20-decaene (PubChem CID 123952986) has the molecular formula C25H24N4O and a molecular weight of 396.49 g/mol. Its IUPAC name is 9,14-ditert-butyl-22-oxa-6,10,13,15-tetrazahexacyclo[17.2.1.02,18.04,16.05,13.07,12]docosa-1,3,5,7,9,11,14,16,18,20-decaene.

Molecular Properties

Compound Name9,14-ditert-butyl-22-oxa-6,10,13,15-tetrazahexacyclo[17.2.1.02,18.04,16.05,13.07,12]docosa-1,3,5,7,9,11,14,16,18,20-decaene
PubChem CID123952986
Molecular FormulaC25H24N4O
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name9,14-ditert-butyl-22-oxa-6,10,13,15-tetrazahexacyclo[17.2.1.02,18.04,16.05,13.07,12]docosa-1,3,5,7,9,11,14,16,18,20-decaene
SMILESCC(C)(C)c1cc2nc3c4cc5c6ccc(o6)c5cc4nc(C(C)(C)C)n3c2cn1
InChIInChI=1S/C25H24N4O/c1-24(2,3)21-11-17-18(12-26-21)29-22(27-17)15-9-13-14(20-8-7-19(13)30-20)10-16(15)28-23(29)25(4,5)6/h7-12H,1-6H3
InChIKeyLNQIXLPACPOMTP-UHFFFAOYSA-N
XLogP6.36
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 9,14-ditert-butyl-22-oxa-6,10,13,15-tetrazahexacyclo[17.2.1.02,18.04,16.05,13.07,12]docosa-1,3,5,7,9,11,14,16,18,20-decaene with MolForge

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Related Compounds

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CID 140607275
10,14-ditert-butyl-6,9,13,15-tetrazahexacyclo[17.2.1.02,18.04,16.05,13.07,12]docosa-2(18),3,5,7,9,11,14,16-octaene;9,14-ditert-butyl-6,13,15-triazahexacyclo[17.2.1.02,18.04,16.05,13.07,12]docosa-2(18),3,5,7(12),8,10,14,16-octaene
CID 160577211
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CID 118372398
10-[2-[3,5-bis[2-(6-tert-butylbenzimidazolo[1,2-c]quinazolin-10-yl)phenyl]phenyl]phenyl]-6-tert-butylbenzimidazolo[1,2-c]quinazoline
CID 134191334
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Frequently Asked Questions

What is the IUPAC name of 9,14-ditert-butyl-22-oxa-6,10,13,15-tetrazahexacyclo[17.2.1.02,18.04,16.05,13.07,12]docosa-1,3,5,7,9,11,14,16,18,20-decaene?
The IUPAC name of 9,14-ditert-butyl-22-oxa-6,10,13,15-tetrazahexacyclo[17.2.1.02,18.04,16.05,13.07,12]docosa-1,3,5,7,9,11,14,16,18,20-decaene (CID 123952986) is 9,14-ditert-butyl-22-oxa-6,10,13,15-tetrazahexacyclo[17.2.1.02,18.04,16.05,13.07,12]docosa-1,3,5,7,9,11,14,16,18,20-decaene.
What is the SMILES notation for 9,14-ditert-butyl-22-oxa-6,10,13,15-tetrazahexacyclo[17.2.1.02,18.04,16.05,13.07,12]docosa-1,3,5,7,9,11,14,16,18,20-decaene?
The canonical SMILES for 9,14-ditert-butyl-22-oxa-6,10,13,15-tetrazahexacyclo[17.2.1.02,18.04,16.05,13.07,12]docosa-1,3,5,7,9,11,14,16,18,20-decaene is CC(C)(C)c1cc2nc3c4cc5c6ccc(o6)c5cc4nc(C(C)(C)C)n3c2cn1.
What is the InChIKey of 9,14-ditert-butyl-22-oxa-6,10,13,15-tetrazahexacyclo[17.2.1.02,18.04,16.05,13.07,12]docosa-1,3,5,7,9,11,14,16,18,20-decaene?
The InChIKey is LNQIXLPACPOMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O/c1-24(2,3)21-11-17-18(12-26-21)29-22(27-17)15-9-13-14(20-8-7-19(13)30-20)10-16(15)28-23(29)25(4,5)6/h7-12H,1-6H3.
What are the key properties of 9,14-ditert-butyl-22-oxa-6,10,13,15-tetrazahexacyclo[17.2.1.02,18.04,16.05,13.07,12]docosa-1,3,5,7,9,11,14,16,18,20-decaene?
9,14-ditert-butyl-22-oxa-6,10,13,15-tetrazahexacyclo[17.2.1.02,18.04,16.05,13.07,12]docosa-1,3,5,7,9,11,14,16,18,20-decaene has a molecular weight of 396.49 g/mol, XLogP of 6.36, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9,14-ditert-butyl-22-oxa-6,10,13,15-tetrazahexacyclo[17.2.1.02,18.04,16.05,13.07,12]docosa-1,3,5,7,9,11,14,16,18,20-decaene is sourced from PubChem (CID 123952986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).