13-(4-tert-butyl-2,6-dimethylphenyl)-8,16-dimethyl-2-oxa-11,13,15-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene

C32H31N3O — CID 59572904

IUPAC13-(4-tert-butyl-2,6-dimethylphenyl)-8,16-dimethyl-2-oxa-11,13,15-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
SMILESCc1cc(C(C)(C)C)cc(C)c1N1c2ncc3c(C)cccc3c2Oc2c1nc(C)c1ccccc21
InChIInChI=1S/C32H31N3O/c1-18-11-10-14-25-26(18)17-33-30-28(25)36-29-24-13-9-8-12-23(24)21(4)34-31(29)35(30)27-19(2)15-22(16-20(27)3)32(5,6)7/h8-17H,1-7H3
InChIKeyYYUBSSYKLNUKSP-UHFFFAOYSA-N
MW473.62 g/mol
LogP8.89
Rot. Bonds1

About 13-(4-tert-butyl-2,6-dimethylphenyl)-8,16-dimethyl-2-oxa-11,13,15-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene

13-(4-tert-butyl-2,6-dimethylphenyl)-8,16-dimethyl-2-oxa-11,13,15-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene (PubChem CID 59572904) has the molecular formula C32H31N3O and a molecular weight of 473.62 g/mol. Its IUPAC name is 13-(4-tert-butyl-2,6-dimethylphenyl)-8,16-dimethyl-2-oxa-11,13,15-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene.

Molecular Properties

Compound Name13-(4-tert-butyl-2,6-dimethylphenyl)-8,16-dimethyl-2-oxa-11,13,15-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
PubChem CID59572904
Molecular FormulaC32H31N3O
Molecular Weight473.62 g/mol
Exact Mass473.25
IUPAC Name13-(4-tert-butyl-2,6-dimethylphenyl)-8,16-dimethyl-2-oxa-11,13,15-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
SMILESCc1cc(C(C)(C)C)cc(C)c1N1c2ncc3c(C)cccc3c2Oc2c1nc(C)c1ccccc21
InChIInChI=1S/C32H31N3O/c1-18-11-10-14-25-26(18)17-33-30-28(25)36-29-24-13-9-8-12-23(24)21(4)34-31(29)35(30)27-19(2)15-22(16-20(27)3)32(5,6)7/h8-17H,1-7H3
InChIKeyYYUBSSYKLNUKSP-UHFFFAOYSA-N
XLogP8.89
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.62
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 13-(4-tert-butyl-2,6-dimethylphenyl)-8,16-dimethyl-2-oxa-11,13,15-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(4-tert-butyl-2,6-dimethylphenyl)-8,16-dimethyl-2-oxa-11,13,15-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
The IUPAC name of 13-(4-tert-butyl-2,6-dimethylphenyl)-8,16-dimethyl-2-oxa-11,13,15-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene (CID 59572904) is 13-(4-tert-butyl-2,6-dimethylphenyl)-8,16-dimethyl-2-oxa-11,13,15-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene.
What is the SMILES notation for 13-(4-tert-butyl-2,6-dimethylphenyl)-8,16-dimethyl-2-oxa-11,13,15-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
The canonical SMILES for 13-(4-tert-butyl-2,6-dimethylphenyl)-8,16-dimethyl-2-oxa-11,13,15-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene is Cc1cc(C(C)(C)C)cc(C)c1N1c2ncc3c(C)cccc3c2Oc2c1nc(C)c1ccccc21.
What is the InChIKey of 13-(4-tert-butyl-2,6-dimethylphenyl)-8,16-dimethyl-2-oxa-11,13,15-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
The InChIKey is YYUBSSYKLNUKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O/c1-18-11-10-14-25-26(18)17-33-30-28(25)36-29-24-13-9-8-12-23(24)21(4)34-31(29)35(30)27-19(2)15-22(16-20(27)3)32(5,6)7/h8-17H,1-7H3.
What are the key properties of 13-(4-tert-butyl-2,6-dimethylphenyl)-8,16-dimethyl-2-oxa-11,13,15-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
13-(4-tert-butyl-2,6-dimethylphenyl)-8,16-dimethyl-2-oxa-11,13,15-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene has a molecular weight of 473.62 g/mol, XLogP of 8.89, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(4-tert-butyl-2,6-dimethylphenyl)-8,16-dimethyl-2-oxa-11,13,15-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene is sourced from PubChem (CID 59572904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).