2-(4-tert-butyl-2,6-dimethylphenyl)-6,15-dimethyl-19-oxa-2-azatetracyclo[10.7.0.03,8.013,18]nonadeca-1(12),3(8),4,6,13(18),14,16-heptaene

C31H35NO — CID 59573591

IUPAC2-(4-tert-butyl-2,6-dimethylphenyl)-6,15-dimethyl-19-oxa-2-azatetracyclo[10.7.0.03,8.013,18]nonadeca-1(12),3(8),4,6,13(18),14,16-heptaene
SMILESCc1ccc2c(c1)CCCc1c(oc3ccc(C)cc13)N2c1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C31H35NO/c1-19-11-13-27-23(15-19)9-8-10-25-26-16-20(2)12-14-28(26)33-30(25)32(27)29-21(3)17-24(18-22(29)4)31(5,6)7/h11-18H,8-10H2,1-7H3
InChIKeyGHVHRMJOHDJSDN-UHFFFAOYSA-N
MW437.63 g/mol
LogP8.92
Rot. Bonds1

About 2-(4-tert-butyl-2,6-dimethylphenyl)-6,15-dimethyl-19-oxa-2-azatetracyclo[10.7.0.03,8.013,18]nonadeca-1(12),3(8),4,6,13(18),14,16-heptaene

2-(4-tert-butyl-2,6-dimethylphenyl)-6,15-dimethyl-19-oxa-2-azatetracyclo[10.7.0.03,8.013,18]nonadeca-1(12),3(8),4,6,13(18),14,16-heptaene (PubChem CID 59573591) has the molecular formula C31H35NO and a molecular weight of 437.63 g/mol. Its IUPAC name is 2-(4-tert-butyl-2,6-dimethylphenyl)-6,15-dimethyl-19-oxa-2-azatetracyclo[10.7.0.03,8.013,18]nonadeca-1(12),3(8),4,6,13(18),14,16-heptaene.

Molecular Properties

Compound Name2-(4-tert-butyl-2,6-dimethylphenyl)-6,15-dimethyl-19-oxa-2-azatetracyclo[10.7.0.03,8.013,18]nonadeca-1(12),3(8),4,6,13(18),14,16-heptaene
PubChem CID59573591
Molecular FormulaC31H35NO
Molecular Weight437.63 g/mol
Exact Mass437.27
IUPAC Name2-(4-tert-butyl-2,6-dimethylphenyl)-6,15-dimethyl-19-oxa-2-azatetracyclo[10.7.0.03,8.013,18]nonadeca-1(12),3(8),4,6,13(18),14,16-heptaene
SMILESCc1ccc2c(c1)CCCc1c(oc3ccc(C)cc13)N2c1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C31H35NO/c1-19-11-13-27-23(15-19)9-8-10-25-26-16-20(2)12-14-28(26)33-30(25)32(27)29-21(3)17-24(18-22(29)4)31(5,6)7/h11-18H,8-10H2,1-7H3
InChIKeyGHVHRMJOHDJSDN-UHFFFAOYSA-N
XLogP8.92
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.63
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(4-tert-butyl-2,6-dimethylphenyl)-6,15-dimethyl-19-oxa-2-azatetracyclo[10.7.0.03,8.013,18]nonadeca-1(12),3(8),4,6,13(18),14,16-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-2,6-dimethylphenyl)-6,15-dimethyl-19-oxa-2-azatetracyclo[10.7.0.03,8.013,18]nonadeca-1(12),3(8),4,6,13(18),14,16-heptaene?
The IUPAC name of 2-(4-tert-butyl-2,6-dimethylphenyl)-6,15-dimethyl-19-oxa-2-azatetracyclo[10.7.0.03,8.013,18]nonadeca-1(12),3(8),4,6,13(18),14,16-heptaene (CID 59573591) is 2-(4-tert-butyl-2,6-dimethylphenyl)-6,15-dimethyl-19-oxa-2-azatetracyclo[10.7.0.03,8.013,18]nonadeca-1(12),3(8),4,6,13(18),14,16-heptaene.
What is the SMILES notation for 2-(4-tert-butyl-2,6-dimethylphenyl)-6,15-dimethyl-19-oxa-2-azatetracyclo[10.7.0.03,8.013,18]nonadeca-1(12),3(8),4,6,13(18),14,16-heptaene?
The canonical SMILES for 2-(4-tert-butyl-2,6-dimethylphenyl)-6,15-dimethyl-19-oxa-2-azatetracyclo[10.7.0.03,8.013,18]nonadeca-1(12),3(8),4,6,13(18),14,16-heptaene is Cc1ccc2c(c1)CCCc1c(oc3ccc(C)cc13)N2c1c(C)cc(C(C)(C)C)cc1C.
What is the InChIKey of 2-(4-tert-butyl-2,6-dimethylphenyl)-6,15-dimethyl-19-oxa-2-azatetracyclo[10.7.0.03,8.013,18]nonadeca-1(12),3(8),4,6,13(18),14,16-heptaene?
The InChIKey is GHVHRMJOHDJSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35NO/c1-19-11-13-27-23(15-19)9-8-10-25-26-16-20(2)12-14-28(26)33-30(25)32(27)29-21(3)17-24(18-22(29)4)31(5,6)7/h11-18H,8-10H2,1-7H3.
What are the key properties of 2-(4-tert-butyl-2,6-dimethylphenyl)-6,15-dimethyl-19-oxa-2-azatetracyclo[10.7.0.03,8.013,18]nonadeca-1(12),3(8),4,6,13(18),14,16-heptaene?
2-(4-tert-butyl-2,6-dimethylphenyl)-6,15-dimethyl-19-oxa-2-azatetracyclo[10.7.0.03,8.013,18]nonadeca-1(12),3(8),4,6,13(18),14,16-heptaene has a molecular weight of 437.63 g/mol, XLogP of 8.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-2,6-dimethylphenyl)-6,15-dimethyl-19-oxa-2-azatetracyclo[10.7.0.03,8.013,18]nonadeca-1(12),3(8),4,6,13(18),14,16-heptaene is sourced from PubChem (CID 59573591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).