3-tert-butyl-4-(trideuteriomethyl)-23-oxa-6-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene

C28H23NO — CID 162454667

IUPAC3-tert-butyl-4-(trideuteriomethyl)-23-oxa-6-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene
SMILES[2H]C([2H])([2H])c1cnc2c3ccccc3c3cc4c(cc3c2c1C(C)(C)C)oc1ccccc14
InChIInChI=1S/C28H23NO/c1-16-15-29-27-19-11-6-5-9-17(19)20-13-21-18-10-7-8-12-23(18)30-24(21)14-22(20)25(27)26(16)28(2,3)4/h5-15H,1-4H3/i1D3
InChIKeyDHPWSYFWTRNTTJ-FIBGUPNXSA-N
MW392.52 g/mol
LogP8.05
Rot. Bonds1

About 3-tert-butyl-4-(trideuteriomethyl)-23-oxa-6-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene

3-tert-butyl-4-(trideuteriomethyl)-23-oxa-6-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene (PubChem CID 162454667) has the molecular formula C28H23NO and a molecular weight of 392.52 g/mol. Its IUPAC name is 3-tert-butyl-4-(trideuteriomethyl)-23-oxa-6-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene.

Molecular Properties

Compound Name3-tert-butyl-4-(trideuteriomethyl)-23-oxa-6-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene
PubChem CID162454667
Molecular FormulaC28H23NO
Molecular Weight392.52 g/mol
Exact Mass392.20
IUPAC Name3-tert-butyl-4-(trideuteriomethyl)-23-oxa-6-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene
SMILES[2H]C([2H])([2H])c1cnc2c3ccccc3c3cc4c(cc3c2c1C(C)(C)C)oc1ccccc14
InChIInChI=1S/C28H23NO/c1-16-15-29-27-19-11-6-5-9-17(19)20-13-21-18-10-7-8-12-23(18)30-24(21)14-22(20)25(27)26(16)28(2,3)4/h5-15H,1-4H3/i1D3
InChIKeyDHPWSYFWTRNTTJ-FIBGUPNXSA-N
XLogP8.05
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.52
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-tert-butyl-4-(trideuteriomethyl)-23-oxa-6-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene with MolForge

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Related Compounds

9-methyl-27-oxaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21,23,25-tetradecaene
CID 161172312
23-oxa-3-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene
CID 177294255
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
10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene;ethane
CID 154692122
21-tert-butyl-20-methyl-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
CID 146820800
19,20-dimethyl-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
CID 154959627
2-(6-tert-butyl-11-dibenzofuran-2-yltriphenylen-2-yl)dibenzofuran
CID 144568487
1-methyl-2-[7-methyl-5-(trideuteriomethyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl]pyridin-1-ium
CID 153418131
19-[10-(10-dibenzofuran-2-ylanthracen-9-yl)anthracen-9-yl]-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
CID 154595920
28-(1,1-dideuterio-2,2-dimethylpropyl)-27-(trideuteriomethyl)-3-oxa-25-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene
CID 162454692
10,14,16-trioxahexacyclo[11.10.0.03,11.04,9.015,23.017,22]tricosa-1(13),2,4,6,8,11,15(23),17,19,21-decaene
CID 176865658
6-[3-(3-triphenylen-2-ylphenyl)phenyl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
CID 163594432

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-(trideuteriomethyl)-23-oxa-6-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene?
The IUPAC name of 3-tert-butyl-4-(trideuteriomethyl)-23-oxa-6-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene (CID 162454667) is 3-tert-butyl-4-(trideuteriomethyl)-23-oxa-6-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene.
What is the SMILES notation for 3-tert-butyl-4-(trideuteriomethyl)-23-oxa-6-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene?
The canonical SMILES for 3-tert-butyl-4-(trideuteriomethyl)-23-oxa-6-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene is [2H]C([2H])([2H])c1cnc2c3ccccc3c3cc4c(cc3c2c1C(C)(C)C)oc1ccccc14.
What is the InChIKey of 3-tert-butyl-4-(trideuteriomethyl)-23-oxa-6-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene?
The InChIKey is DHPWSYFWTRNTTJ-FIBGUPNXSA-N. The full InChI is InChI=1S/C28H23NO/c1-16-15-29-27-19-11-6-5-9-17(19)20-13-21-18-10-7-8-12-23(18)30-24(21)14-22(20)25(27)26(16)28(2,3)4/h5-15H,1-4H3/i1D3.
What are the key properties of 3-tert-butyl-4-(trideuteriomethyl)-23-oxa-6-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene?
3-tert-butyl-4-(trideuteriomethyl)-23-oxa-6-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene has a molecular weight of 392.52 g/mol, XLogP of 8.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-(trideuteriomethyl)-23-oxa-6-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene is sourced from PubChem (CID 162454667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).