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

C34H33NO — CID 59573219

IUPAC13-(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
SMILESCc1cc(C(C)(C)C)cc(C)c1N1c2cc3ccccc3c(C)c2Oc2c1cc1ccccc1c2C
InChIInChI=1S/C34H33NO/c1-20-16-26(34(5,6)7)17-21(2)31(20)35-29-18-24-12-8-10-14-27(24)22(3)32(29)36-33-23(4)28-15-11-9-13-25(28)19-30(33)35/h8-19H,1-7H3
InChIKeyIDMLPXSBNOEYCU-UHFFFAOYSA-N
MW471.64 g/mol
LogP10.10
Rot. Bonds1

About 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

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 (PubChem CID 59573219) 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)-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.

Molecular Properties

Compound Name13-(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
PubChem CID59573219
Molecular FormulaC34H33NO
Molecular Weight471.64 g/mol
Exact Mass471.26
IUPAC Name13-(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
SMILESCc1cc(C(C)(C)C)cc(C)c1N1c2cc3ccccc3c(C)c2Oc2c1cc1ccccc1c2C
InChIInChI=1S/C34H33NO/c1-20-16-26(34(5,6)7)17-21(2)31(20)35-29-18-24-12-8-10-14-27(24)22(3)32(29)36-33-23(4)28-15-11-9-13-25(28)19-30(33)35/h8-19H,1-7H3
InChIKeyIDMLPXSBNOEYCU-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)-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 with MolForge

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Related Compounds

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
10-(4-tert-butyl-2,6-dimethylphenyl)-3-methylphenoxazine
CID 59572426
2-methylnaphtho[1,2-b]oxirene
CID 141434022
36,40,44,50-tetrakis(3,5-ditert-butylphenyl)-47-methyl-11-oxa-22,36,40,44,50-pentaza-1,25,61-triboraoctadecacyclo[37.25.1.12,10.145,49.04,9.012,21.013,18.020,25.023,65.024,37.026,35.028,33.041,64.043,62.051,60.053,58.022,67.061,66]heptahexaconta-2,4,6,8,10(67),12(21),13,15,17,19,23(65),24(37),26,28,30,32,34,38,41(64),42,45,47,49(66),51,53,55,57,59,62-nonacosaene
CID 170544360
2-(4-tert-butyl-2,6-dimethylphenyl)-6,13-dimethyl-9-oxa-17-thia-2,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaene
CID 59573067
13-(2,4,6-trimethylphenyl)-2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
CID 59572331
8-tert-butyl-20,30-dioxa-4-aza-1λ5-phosphaundecacyclo[19.19.1.02,19.03,12.04,39.05,10.013,18.022,27.029,41.031,40.032,37]hentetraconta-2(19),3(12),5(10),6,8,13,15,17,21(41),22,24,26,28,31(40),32,34,36,38-octadecaene 1-oxide
CID 134317500
12-(2,4,6-trimethylphenyl)benzo[b]phenoxazine
CID 59573636
1,3-bis(1,3-dimethylnaphthalen-2-yl)imidazolidine
CID 68962519
9,10-dimethylanthracene;bis(9-methylanthracene)
CID 159714317
9-methylanthracene;naphthalene
CID 142881908
3-tert-butyl-N,N-dimethylnaphthalen-1-amine
CID 170263067

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C(C)(C)C)cc(C)c1N1c2cc3ccccc3c(C)c2Oc2c1cc1ccccc1c2C.
What is the InChIKey of 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?
The InChIKey is IDMLPXSBNOEYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33NO/c1-20-16-26(34(5,6)7)17-21(2)31(20)35-29-18-24-12-8-10-14-27(24)22(3)32(29)36-33-23(4)28-15-11-9-13-25(28)19-30(33)35/h8-19H,1-7H3.
What are the key properties of 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?
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 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)-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 is sourced from PubChem (CID 59573219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).