3,5-dimethyl-23-oxa-6,12-diaza-2,29-diazonianonacyclo[17.10.2.11,7.02,6.012,31.013,18.022,30.024,29.011,32]dotriaconta-2,4,7(32),8,10,13,15,17,19(31),20,22(30),24,26,28-tetradecaene

C29H20N4O+2 — CID 146750773

IUPAC3,5-dimethyl-23-oxa-6,12-diaza-2,29-diazonianonacyclo[17.10.2.11,7.02,6.012,31.013,18.022,30.024,29.011,32]dotriaconta-2,4,7(32),8,10,13,15,17,19(31),20,22(30),24,26,28-tetradecaene
SMILESCc1cc(C)[n+]2n1-c1cccc3c1C21c2c(ccc4c5ccccc5n-3c24)Oc2cccc[n+]21
InChIInChI=1S/C29H20N4O/c1-17-16-18(2)33-29-26-22(10-7-11-23(26)32(17)33)31-21-9-4-3-8-19(21)20-13-14-24(27(29)28(20)31)34-25-12-5-6-15-30(25)29/h3-16H,1-2H3/q+2
InChIKeyFDACINACMPSUMX-UHFFFAOYSA-N
MW440.51 g/mol
LogP4.80
Rot. Bonds

About 3,5-dimethyl-23-oxa-6,12-diaza-2,29-diazonianonacyclo[17.10.2.11,7.02,6.012,31.013,18.022,30.024,29.011,32]dotriaconta-2,4,7(32),8,10,13,15,17,19(31),20,22(30),24,26,28-tetradecaene

3,5-dimethyl-23-oxa-6,12-diaza-2,29-diazonianonacyclo[17.10.2.11,7.02,6.012,31.013,18.022,30.024,29.011,32]dotriaconta-2,4,7(32),8,10,13,15,17,19(31),20,22(30),24,26,28-tetradecaene (PubChem CID 146750773) has the molecular formula C29H20N4O+2 and a molecular weight of 440.51 g/mol. Its IUPAC name is 3,5-dimethyl-23-oxa-6,12-diaza-2,29-diazonianonacyclo[17.10.2.11,7.02,6.012,31.013,18.022,30.024,29.011,32]dotriaconta-2,4,7(32),8,10,13,15,17,19(31),20,22(30),24,26,28-tetradecaene.

Molecular Properties

Compound Name3,5-dimethyl-23-oxa-6,12-diaza-2,29-diazonianonacyclo[17.10.2.11,7.02,6.012,31.013,18.022,30.024,29.011,32]dotriaconta-2,4,7(32),8,10,13,15,17,19(31),20,22(30),24,26,28-tetradecaene
PubChem CID146750773
Molecular FormulaC29H20N4O+2
Molecular Weight440.51 g/mol
Exact Mass440.16
IUPAC Name3,5-dimethyl-23-oxa-6,12-diaza-2,29-diazonianonacyclo[17.10.2.11,7.02,6.012,31.013,18.022,30.024,29.011,32]dotriaconta-2,4,7(32),8,10,13,15,17,19(31),20,22(30),24,26,28-tetradecaene
SMILESCc1cc(C)[n+]2n1-c1cccc3c1C21c2c(ccc4c5ccccc5n-3c24)Oc2cccc[n+]21
InChIInChI=1S/C29H20N4O/c1-17-16-18(2)33-29-26-22(10-7-11-23(26)32(17)33)31-21-9-4-3-8-19(21)20-13-14-24(27(29)28(20)31)34-25-12-5-6-15-30(25)29/h3-16H,1-2H3/q+2
InChIKeyFDACINACMPSUMX-UHFFFAOYSA-N
XLogP4.80
TPSA26.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3,5-dimethyl-23-oxa-6,12-diaza-2,29-diazonianonacyclo[17.10.2.11,7.02,6.012,31.013,18.022,30.024,29.011,32]dotriaconta-2,4,7(32),8,10,13,15,17,19(31),20,22(30),24,26,28-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-23-oxa-6,12-diaza-2,29-diazonianonacyclo[17.10.2.11,7.02,6.012,31.013,18.022,30.024,29.011,32]dotriaconta-2,4,7(32),8,10,13,15,17,19(31),20,22(30),24,26,28-tetradecaene?
The IUPAC name of 3,5-dimethyl-23-oxa-6,12-diaza-2,29-diazonianonacyclo[17.10.2.11,7.02,6.012,31.013,18.022,30.024,29.011,32]dotriaconta-2,4,7(32),8,10,13,15,17,19(31),20,22(30),24,26,28-tetradecaene (CID 146750773) is 3,5-dimethyl-23-oxa-6,12-diaza-2,29-diazonianonacyclo[17.10.2.11,7.02,6.012,31.013,18.022,30.024,29.011,32]dotriaconta-2,4,7(32),8,10,13,15,17,19(31),20,22(30),24,26,28-tetradecaene.
What is the SMILES notation for 3,5-dimethyl-23-oxa-6,12-diaza-2,29-diazonianonacyclo[17.10.2.11,7.02,6.012,31.013,18.022,30.024,29.011,32]dotriaconta-2,4,7(32),8,10,13,15,17,19(31),20,22(30),24,26,28-tetradecaene?
The canonical SMILES for 3,5-dimethyl-23-oxa-6,12-diaza-2,29-diazonianonacyclo[17.10.2.11,7.02,6.012,31.013,18.022,30.024,29.011,32]dotriaconta-2,4,7(32),8,10,13,15,17,19(31),20,22(30),24,26,28-tetradecaene is Cc1cc(C)[n+]2n1-c1cccc3c1C21c2c(ccc4c5ccccc5n-3c24)Oc2cccc[n+]21.
What is the InChIKey of 3,5-dimethyl-23-oxa-6,12-diaza-2,29-diazonianonacyclo[17.10.2.11,7.02,6.012,31.013,18.022,30.024,29.011,32]dotriaconta-2,4,7(32),8,10,13,15,17,19(31),20,22(30),24,26,28-tetradecaene?
The InChIKey is FDACINACMPSUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N4O/c1-17-16-18(2)33-29-26-22(10-7-11-23(26)32(17)33)31-21-9-4-3-8-19(21)20-13-14-24(27(29)28(20)31)34-25-12-5-6-15-30(25)29/h3-16H,1-2H3/q+2.
What are the key properties of 3,5-dimethyl-23-oxa-6,12-diaza-2,29-diazonianonacyclo[17.10.2.11,7.02,6.012,31.013,18.022,30.024,29.011,32]dotriaconta-2,4,7(32),8,10,13,15,17,19(31),20,22(30),24,26,28-tetradecaene?
3,5-dimethyl-23-oxa-6,12-diaza-2,29-diazonianonacyclo[17.10.2.11,7.02,6.012,31.013,18.022,30.024,29.011,32]dotriaconta-2,4,7(32),8,10,13,15,17,19(31),20,22(30),24,26,28-tetradecaene has a molecular weight of 440.51 g/mol, XLogP of 4.80, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-23-oxa-6,12-diaza-2,29-diazonianonacyclo[17.10.2.11,7.02,6.012,31.013,18.022,30.024,29.011,32]dotriaconta-2,4,7(32),8,10,13,15,17,19(31),20,22(30),24,26,28-tetradecaene is sourced from PubChem (CID 146750773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).