13-(4-tert-butyl-2,6-dimethylphenyl)-9,17-dimethyl-2-oxa-13-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene

C34H33NO — CID 59572922

IUPAC13-(4-tert-butyl-2,6-dimethylphenyl)-9,17-dimethyl-2-oxa-13-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene
SMILESCc1cc(C(C)(C)C)cc(C)c1N1c2cc3c(C)cccc3cc2Oc2cc3cccc(C)c3cc21
InChIInChI=1S/C34H33NO/c1-20-10-8-12-24-16-31-29(18-27(20)24)35(33-22(3)14-26(15-23(33)4)34(5,6)7)30-19-28-21(2)11-9-13-25(28)17-32(30)36-31/h8-19H,1-7H3
InChIKeyZYIRGVUYRXJBDM-UHFFFAOYSA-N
MW471.64 g/mol
LogP10.10
Rot. Bonds1

About 13-(4-tert-butyl-2,6-dimethylphenyl)-9,17-dimethyl-2-oxa-13-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene

13-(4-tert-butyl-2,6-dimethylphenyl)-9,17-dimethyl-2-oxa-13-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene (PubChem CID 59572922) has the molecular formula C34H33NO and a molecular weight of 471.64 g/mol. Its IUPAC name is 13-(4-tert-butyl-2,6-dimethylphenyl)-9,17-dimethyl-2-oxa-13-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene.

Molecular Properties

Compound Name13-(4-tert-butyl-2,6-dimethylphenyl)-9,17-dimethyl-2-oxa-13-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene
PubChem CID59572922
Molecular FormulaC34H33NO
Molecular Weight471.64 g/mol
Exact Mass471.26
IUPAC Name13-(4-tert-butyl-2,6-dimethylphenyl)-9,17-dimethyl-2-oxa-13-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene
SMILESCc1cc(C(C)(C)C)cc(C)c1N1c2cc3c(C)cccc3cc2Oc2cc3cccc(C)c3cc21
InChIInChI=1S/C34H33NO/c1-20-10-8-12-24-16-31-29(18-27(20)24)35(33-22(3)14-26(15-23(33)4)34(5,6)7)30-19-28-21(2)11-9-13-25(28)17-32(30)36-31/h8-19H,1-7H3
InChIKeyZYIRGVUYRXJBDM-UHFFFAOYSA-N
XLogP10.10
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.64
LogP ≤ 510.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 13-(4-tert-butyl-2,6-dimethylphenyl)-9,17-dimethyl-2-oxa-13-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene with MolForge

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Launch Full Analysis

Related Compounds

13-(4-tert-butyl-2,6-dimethylphenyl)-4,22-dimethyl-2-oxa-13-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene
CID 59573219
10-(4-tert-butyl-2,6-dimethylphenyl)-3-methylphenoxazine
CID 59572426
12-(2,4,6-trimethylphenyl)benzo[b]phenoxazine
CID 59573636
9-(4-tert-butyl-2,6-dimethylphenyl)-5,13-dimethyl-2-oxa-4,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
CID 59573352
5-(4-tert-butyl-2,6-dimethylphenyl)-2,7-dimethylpyrimido[4,5-b][1,4]benzoxazine
CID 59572486
9-(4-tert-butyl-2,6-dimethylphenyl)-6-methyl-2-oxa-5,9,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
CID 59572362
6-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethylquinolino[3,2-b][1,4]benzoxazine
CID 59572612
6-tert-butyl-1-methylnaphthalene
CID 3019609
2-(4-tert-butyl-2,6-dimethylphenyl)-13-methyl-9-oxa-2,4,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
CID 59572237
18-(4-tert-butyl-2,6-dimethylphenyl)-4-methyl-11-oxa-13,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),3,5,8,12(17),13,15-octaene
CID 59573627
2-(4-tert-butyl-2,6-dimethylphenyl)-6,12-dimethyl-9-oxa-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
CID 59573258
2-(8-methylnaphthalen-2-yl)propan-2-amine
CID 105452347

Frequently Asked Questions

What is the IUPAC name of 13-(4-tert-butyl-2,6-dimethylphenyl)-9,17-dimethyl-2-oxa-13-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene?
The IUPAC name of 13-(4-tert-butyl-2,6-dimethylphenyl)-9,17-dimethyl-2-oxa-13-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene (CID 59572922) is 13-(4-tert-butyl-2,6-dimethylphenyl)-9,17-dimethyl-2-oxa-13-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene.
What is the SMILES notation for 13-(4-tert-butyl-2,6-dimethylphenyl)-9,17-dimethyl-2-oxa-13-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene?
The canonical SMILES for 13-(4-tert-butyl-2,6-dimethylphenyl)-9,17-dimethyl-2-oxa-13-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene is Cc1cc(C(C)(C)C)cc(C)c1N1c2cc3c(C)cccc3cc2Oc2cc3cccc(C)c3cc21.
What is the InChIKey of 13-(4-tert-butyl-2,6-dimethylphenyl)-9,17-dimethyl-2-oxa-13-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene?
The InChIKey is ZYIRGVUYRXJBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33NO/c1-20-10-8-12-24-16-31-29(18-27(20)24)35(33-22(3)14-26(15-23(33)4)34(5,6)7)30-19-28-21(2)11-9-13-25(28)17-32(30)36-31/h8-19H,1-7H3.
What are the key properties of 13-(4-tert-butyl-2,6-dimethylphenyl)-9,17-dimethyl-2-oxa-13-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene?
13-(4-tert-butyl-2,6-dimethylphenyl)-9,17-dimethyl-2-oxa-13-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene has a molecular weight of 471.64 g/mol, XLogP of 10.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(4-tert-butyl-2,6-dimethylphenyl)-9,17-dimethyl-2-oxa-13-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene is sourced from PubChem (CID 59572922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).