10,14-ditert-butyl-6,9,13,15-tetrazahexacyclo[17.2.1.02,18.04,16.05,13.07,12]docosa-2(18),3,5,7,9,11,14,16-octaene;9,14-ditert-butyl-6,13,15-triazahexacyclo[17.2.1.02,18.04,16.05,13.07,12]docosa-2(18),3,5,7(12),8,10,14,16-octaene

C53H61N7 — CID 160577211

IUPAC10,14-ditert-butyl-6,9,13,15-tetrazahexacyclo[17.2.1.02,18.04,16.05,13.07,12]docosa-2(18),3,5,7,9,11,14,16-octaene;9,14-ditert-butyl-6,13,15-triazahexacyclo[17.2.1.02,18.04,16.05,13.07,12]docosa-2(18),3,5,7(12),8,10,14,16-octaene
SMILESCC(C)(C)c1cc2c(cn1)nc1c3cc4c(cc3nc(C(C)(C)C)n21)C1CCC4C1.CC(C)(C)c1ccc2c(c1)nc1c3cc4c(cc3nc(C(C)(C)C)n21)C1CCC4C1
InChIInChI=1S/C27H31N3.C26H30N4/c1-26(2,3)17-9-10-23-22(12-17)28-24-20-13-18-15-7-8-16(11-15)19(18)14-21(20)29-25(30(23)24)27(4,5)6;1-25(2,3)22-12-21-20(13-27-22)28-23-18-10-16-14-7-8-15(9-14)17(16)11-19(18)29-24(30(21)23)26(4,5)6/h9-10,12-16H,7-8,11H2,1-6H3;10-15H,7-9H2,1-6H3
InChIKeyRBHRQRSBGSVEJM-UHFFFAOYSA-N
MW796.12 g/mol
LogP13.39
Rot. Bonds

About 10,14-ditert-butyl-6,9,13,15-tetrazahexacyclo[17.2.1.02,18.04,16.05,13.07,12]docosa-2(18),3,5,7,9,11,14,16-octaene;9,14-ditert-butyl-6,13,15-triazahexacyclo[17.2.1.02,18.04,16.05,13.07,12]docosa-2(18),3,5,7(12),8,10,14,16-octaene

10,14-ditert-butyl-6,9,13,15-tetrazahexacyclo[17.2.1.02,18.04,16.05,13.07,12]docosa-2(18),3,5,7,9,11,14,16-octaene;9,14-ditert-butyl-6,13,15-triazahexacyclo[17.2.1.02,18.04,16.05,13.07,12]docosa-2(18),3,5,7(12),8,10,14,16-octaene (PubChem CID 160577211) has the molecular formula C53H61N7 and a molecular weight of 796.12 g/mol. Its IUPAC name is 10,14-ditert-butyl-6,9,13,15-tetrazahexacyclo[17.2.1.02,18.04,16.05,13.07,12]docosa-2(18),3,5,7,9,11,14,16-octaene;9,14-ditert-butyl-6,13,15-triazahexacyclo[17.2.1.02,18.04,16.05,13.07,12]docosa-2(18),3,5,7(12),8,10,14,16-octaene.

Molecular Properties

Compound Name10,14-ditert-butyl-6,9,13,15-tetrazahexacyclo[17.2.1.02,18.04,16.05,13.07,12]docosa-2(18),3,5,7,9,11,14,16-octaene;9,14-ditert-butyl-6,13,15-triazahexacyclo[17.2.1.02,18.04,16.05,13.07,12]docosa-2(18),3,5,7(12),8,10,14,16-octaene
PubChem CID160577211
Molecular FormulaC53H61N7
Molecular Weight796.12 g/mol
Exact Mass795.50
IUPAC Name10,14-ditert-butyl-6,9,13,15-tetrazahexacyclo[17.2.1.02,18.04,16.05,13.07,12]docosa-2(18),3,5,7,9,11,14,16-octaene;9,14-ditert-butyl-6,13,15-triazahexacyclo[17.2.1.02,18.04,16.05,13.07,12]docosa-2(18),3,5,7(12),8,10,14,16-octaene
SMILESCC(C)(C)c1cc2c(cn1)nc1c3cc4c(cc3nc(C(C)(C)C)n21)C1CCC4C1.CC(C)(C)c1ccc2c(c1)nc1c3cc4c(cc3nc(C(C)(C)C)n21)C1CCC4C1
InChIInChI=1S/C27H31N3.C26H30N4/c1-26(2,3)17-9-10-23-22(12-17)28-24-20-13-18-15-7-8-16(11-15)19(18)14-21(20)29-25(30(23)24)27(4,5)6;1-25(2,3)22-12-21-20(13-27-22)28-23-18-10-16-14-7-8-15(9-14)17(16)11-19(18)29-24(30(21)23)26(4,5)6/h9-10,12-16H,7-8,11H2,1-6H3;10-15H,7-9H2,1-6H3
InChIKeyRBHRQRSBGSVEJM-UHFFFAOYSA-N
XLogP13.39
TPSA73.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.12
LogP ≤ 513.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 10,14-ditert-butyl-6,9,13,15-tetrazahexacyclo[17.2.1.02,18.04,16.05,13.07,12]docosa-2(18),3,5,7,9,11,14,16-octaene;9,14-ditert-butyl-6,13,15-triazahexacyclo[17.2.1.02,18.04,16.05,13.07,12]docosa-2(18),3,5,7(12),8,10,14,16-octaene with MolForge

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Related Compounds

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CID 70651033
9,14-ditert-butyl-22-oxa-6,10,13,15-tetrazahexacyclo[17.2.1.02,18.04,16.05,13.07,12]docosa-1,3,5,7,9,11,14,16,18,20-decaene
CID 123952986
CID 140687825
CID 140687825
6-tert-butyl-9-[3-(3,5-diphenylphenyl)phenyl]-5,7,15-triazahexacyclo[17.2.2.02,18.04,16.05,14.08,13]tricosa-2,4(16),6,8(13),9,11,14,17-octaene
CID 140756513
6,9,14-tritert-butyl-8,10,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11,13,15-octaene
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CID 118372398
10-[2-[3,5-bis[2-(6-tert-butylbenzimidazolo[1,2-c]quinazolin-10-yl)phenyl]phenyl]phenyl]-6-tert-butylbenzimidazolo[1,2-c]quinazoline
CID 134191334
2-(5-tert-butyl-1-methylbenzimidazol-2-yl)propan-2-amine
CID 84632050
butane;6-tert-butyl-9,10-dimethylbenzimidazolo[1,2-c]quinazoline;ethane
CID 144768129
7-tert-butyl-3-(2,2-dimethylpropyl)-16-methyl-2,6,12,16-tetrazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),3,5(10),6,8,11,14,17,19,21,23-undecaene
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Frequently Asked Questions

What is the IUPAC name of 10,14-ditert-butyl-6,9,13,15-tetrazahexacyclo[17.2.1.02,18.04,16.05,13.07,12]docosa-2(18),3,5,7,9,11,14,16-octaene;9,14-ditert-butyl-6,13,15-triazahexacyclo[17.2.1.02,18.04,16.05,13.07,12]docosa-2(18),3,5,7(12),8,10,14,16-octaene?
The IUPAC name of 10,14-ditert-butyl-6,9,13,15-tetrazahexacyclo[17.2.1.02,18.04,16.05,13.07,12]docosa-2(18),3,5,7,9,11,14,16-octaene;9,14-ditert-butyl-6,13,15-triazahexacyclo[17.2.1.02,18.04,16.05,13.07,12]docosa-2(18),3,5,7(12),8,10,14,16-octaene (CID 160577211) is 10,14-ditert-butyl-6,9,13,15-tetrazahexacyclo[17.2.1.02,18.04,16.05,13.07,12]docosa-2(18),3,5,7,9,11,14,16-octaene;9,14-ditert-butyl-6,13,15-triazahexacyclo[17.2.1.02,18.04,16.05,13.07,12]docosa-2(18),3,5,7(12),8,10,14,16-octaene.
What is the SMILES notation for 10,14-ditert-butyl-6,9,13,15-tetrazahexacyclo[17.2.1.02,18.04,16.05,13.07,12]docosa-2(18),3,5,7,9,11,14,16-octaene;9,14-ditert-butyl-6,13,15-triazahexacyclo[17.2.1.02,18.04,16.05,13.07,12]docosa-2(18),3,5,7(12),8,10,14,16-octaene?
The canonical SMILES for 10,14-ditert-butyl-6,9,13,15-tetrazahexacyclo[17.2.1.02,18.04,16.05,13.07,12]docosa-2(18),3,5,7,9,11,14,16-octaene;9,14-ditert-butyl-6,13,15-triazahexacyclo[17.2.1.02,18.04,16.05,13.07,12]docosa-2(18),3,5,7(12),8,10,14,16-octaene is CC(C)(C)c1cc2c(cn1)nc1c3cc4c(cc3nc(C(C)(C)C)n21)C1CCC4C1.CC(C)(C)c1ccc2c(c1)nc1c3cc4c(cc3nc(C(C)(C)C)n21)C1CCC4C1.
What is the InChIKey of 10,14-ditert-butyl-6,9,13,15-tetrazahexacyclo[17.2.1.02,18.04,16.05,13.07,12]docosa-2(18),3,5,7,9,11,14,16-octaene;9,14-ditert-butyl-6,13,15-triazahexacyclo[17.2.1.02,18.04,16.05,13.07,12]docosa-2(18),3,5,7(12),8,10,14,16-octaene?
The InChIKey is RBHRQRSBGSVEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3.C26H30N4/c1-26(2,3)17-9-10-23-22(12-17)28-24-20-13-18-15-7-8-16(11-15)19(18)14-21(20)29-25(30(23)24)27(4,5)6;1-25(2,3)22-12-21-20(13-27-22)28-23-18-10-16-14-7-8-15(9-14)17(16)11-19(18)29-24(30(21)23)26(4,5)6/h9-10,12-16H,7-8,11H2,1-6H3;10-15H,7-9H2,1-6H3.
What are the key properties of 10,14-ditert-butyl-6,9,13,15-tetrazahexacyclo[17.2.1.02,18.04,16.05,13.07,12]docosa-2(18),3,5,7,9,11,14,16-octaene;9,14-ditert-butyl-6,13,15-triazahexacyclo[17.2.1.02,18.04,16.05,13.07,12]docosa-2(18),3,5,7(12),8,10,14,16-octaene?
10,14-ditert-butyl-6,9,13,15-tetrazahexacyclo[17.2.1.02,18.04,16.05,13.07,12]docosa-2(18),3,5,7,9,11,14,16-octaene;9,14-ditert-butyl-6,13,15-triazahexacyclo[17.2.1.02,18.04,16.05,13.07,12]docosa-2(18),3,5,7(12),8,10,14,16-octaene has a molecular weight of 796.12 g/mol, XLogP of 13.39, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10,14-ditert-butyl-6,9,13,15-tetrazahexacyclo[17.2.1.02,18.04,16.05,13.07,12]docosa-2(18),3,5,7,9,11,14,16-octaene;9,14-ditert-butyl-6,13,15-triazahexacyclo[17.2.1.02,18.04,16.05,13.07,12]docosa-2(18),3,5,7(12),8,10,14,16-octaene is sourced from PubChem (CID 160577211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).