19-phenyl-11,12-bis(trideuteriomethyl)-22-oxa-9-azahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16(21),17,19,24-dodecaene

C31H21NO — CID 159094045

IUPAC19-phenyl-11,12-bis(trideuteriomethyl)-22-oxa-9-azahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16(21),17,19,24-dodecaene
SMILES[2H]C([2H])([2H])c1cnc2c3ccccc3c3ccc4oc5cc(-c6ccccc6)ccc5c4c3c2c1C([2H])([2H])[2H]
InChIInChI=1S/C31H21NO/c1-18-17-32-31-24-11-7-6-10-22(24)23-14-15-26-29(30(23)28(31)19(18)2)25-13-12-21(16-27(25)33-26)20-8-4-3-5-9-20/h3-17H,1-2H3/i1D3,2D3
InChIKeyNQCIHNRIEBWTJZ-WFGJKAKNSA-N
MW429.55 g/mol
LogP8.72
Rot. Bonds3

About 19-phenyl-11,12-bis(trideuteriomethyl)-22-oxa-9-azahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16(21),17,19,24-dodecaene

19-phenyl-11,12-bis(trideuteriomethyl)-22-oxa-9-azahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16(21),17,19,24-dodecaene (PubChem CID 159094045) has the molecular formula C31H21NO and a molecular weight of 429.55 g/mol. Its IUPAC name is 19-phenyl-11,12-bis(trideuteriomethyl)-22-oxa-9-azahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16(21),17,19,24-dodecaene.

Molecular Properties

Compound Name19-phenyl-11,12-bis(trideuteriomethyl)-22-oxa-9-azahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16(21),17,19,24-dodecaene
PubChem CID159094045
Molecular FormulaC31H21NO
Molecular Weight429.55 g/mol
Exact Mass429.20
IUPAC Name19-phenyl-11,12-bis(trideuteriomethyl)-22-oxa-9-azahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16(21),17,19,24-dodecaene
SMILES[2H]C([2H])([2H])c1cnc2c3ccccc3c3ccc4oc5cc(-c6ccccc6)ccc5c4c3c2c1C([2H])([2H])[2H]
InChIInChI=1S/C31H21NO/c1-18-17-32-31-24-11-7-6-10-22(24)23-14-15-26-29(30(23)28(31)19(18)2)25-13-12-21(16-27(25)33-26)20-8-4-3-5-9-20/h3-17H,1-2H3/i1D3,2D3
InChIKeyNQCIHNRIEBWTJZ-WFGJKAKNSA-N
XLogP8.72
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.55
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 19-phenyl-11,12-bis(trideuteriomethyl)-22-oxa-9-azahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16(21),17,19,24-dodecaene?
The IUPAC name of 19-phenyl-11,12-bis(trideuteriomethyl)-22-oxa-9-azahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16(21),17,19,24-dodecaene (CID 159094045) is 19-phenyl-11,12-bis(trideuteriomethyl)-22-oxa-9-azahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16(21),17,19,24-dodecaene.
What is the SMILES notation for 19-phenyl-11,12-bis(trideuteriomethyl)-22-oxa-9-azahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16(21),17,19,24-dodecaene?
The canonical SMILES for 19-phenyl-11,12-bis(trideuteriomethyl)-22-oxa-9-azahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16(21),17,19,24-dodecaene is [2H]C([2H])([2H])c1cnc2c3ccccc3c3ccc4oc5cc(-c6ccccc6)ccc5c4c3c2c1C([2H])([2H])[2H].
What is the InChIKey of 19-phenyl-11,12-bis(trideuteriomethyl)-22-oxa-9-azahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16(21),17,19,24-dodecaene?
The InChIKey is NQCIHNRIEBWTJZ-WFGJKAKNSA-N. The full InChI is InChI=1S/C31H21NO/c1-18-17-32-31-24-11-7-6-10-22(24)23-14-15-26-29(30(23)28(31)19(18)2)25-13-12-21(16-27(25)33-26)20-8-4-3-5-9-20/h3-17H,1-2H3/i1D3,2D3.
What are the key properties of 19-phenyl-11,12-bis(trideuteriomethyl)-22-oxa-9-azahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16(21),17,19,24-dodecaene?
19-phenyl-11,12-bis(trideuteriomethyl)-22-oxa-9-azahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16(21),17,19,24-dodecaene has a molecular weight of 429.55 g/mol, XLogP of 8.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 19-phenyl-11,12-bis(trideuteriomethyl)-22-oxa-9-azahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16(21),17,19,24-dodecaene is sourced from PubChem (CID 159094045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).