8,16,34-tritert-butyl-26-(2,6-dimethylphenyl)-3,10,12,21,28,30-hexazaundecacyclo[18.16.1.12,12.03,11.04,9.013,18.021,29.022,27.030,37.031,36.019,38]octatriaconta-1,4,6,8,10,13(18),14,16,19(38),20(37),22,24,26,28,31(36),32,34-heptadecaene

C52H48N6 — CID 166713545

IUPAC8,16,34-tritert-butyl-26-(2,6-dimethylphenyl)-3,10,12,21,28,30-hexazaundecacyclo[18.16.1.12,12.03,11.04,9.013,18.021,29.022,27.030,37.031,36.019,38]octatriaconta-1,4,6,8,10,13(18),14,16,19(38),20(37),22,24,26,28,31(36),32,34-heptadecaene
SMILESCc1cccc(C)c1-c1cccc2c1nc1n2c2c3c4cc(C(C)(C)C)ccc4n4c3c(c3c5cc(C(C)(C)C)ccc5n1c32)n1c2cccc(C(C)(C)C)c2nc14
InChIInChI=1S/C52H48N6/c1-27-15-12-16-28(2)39(27)31-17-13-19-37-42(31)53-48-55-35-23-21-29(50(3,4)5)25-32(35)41-44(55)46(57(37)48)40-33-26-30(51(6,7)8)22-24-36(33)56-45(40)47(41)58-38-20-14-18-34(52(9,10)11)43(38)54-49(56)58/h12-26H,1-11H3
InChIKeyDFPJFUKJWCWPTC-UHFFFAOYSA-N
MW757.00 g/mol
LogP13.46
Rot. Bonds1

About 8,16,34-tritert-butyl-26-(2,6-dimethylphenyl)-3,10,12,21,28,30-hexazaundecacyclo[18.16.1.12,12.03,11.04,9.013,18.021,29.022,27.030,37.031,36.019,38]octatriaconta-1,4,6,8,10,13(18),14,16,19(38),20(37),22,24,26,28,31(36),32,34-heptadecaene

8,16,34-tritert-butyl-26-(2,6-dimethylphenyl)-3,10,12,21,28,30-hexazaundecacyclo[18.16.1.12,12.03,11.04,9.013,18.021,29.022,27.030,37.031,36.019,38]octatriaconta-1,4,6,8,10,13(18),14,16,19(38),20(37),22,24,26,28,31(36),32,34-heptadecaene (PubChem CID 166713545) has the molecular formula C52H48N6 and a molecular weight of 757.00 g/mol. Its IUPAC name is 8,16,34-tritert-butyl-26-(2,6-dimethylphenyl)-3,10,12,21,28,30-hexazaundecacyclo[18.16.1.12,12.03,11.04,9.013,18.021,29.022,27.030,37.031,36.019,38]octatriaconta-1,4,6,8,10,13(18),14,16,19(38),20(37),22,24,26,28,31(36),32,34-heptadecaene.

Molecular Properties

Compound Name8,16,34-tritert-butyl-26-(2,6-dimethylphenyl)-3,10,12,21,28,30-hexazaundecacyclo[18.16.1.12,12.03,11.04,9.013,18.021,29.022,27.030,37.031,36.019,38]octatriaconta-1,4,6,8,10,13(18),14,16,19(38),20(37),22,24,26,28,31(36),32,34-heptadecaene
PubChem CID166713545
Molecular FormulaC52H48N6
Molecular Weight757.00 g/mol
Exact Mass756.39
IUPAC Name8,16,34-tritert-butyl-26-(2,6-dimethylphenyl)-3,10,12,21,28,30-hexazaundecacyclo[18.16.1.12,12.03,11.04,9.013,18.021,29.022,27.030,37.031,36.019,38]octatriaconta-1,4,6,8,10,13(18),14,16,19(38),20(37),22,24,26,28,31(36),32,34-heptadecaene
SMILESCc1cccc(C)c1-c1cccc2c1nc1n2c2c3c4cc(C(C)(C)C)ccc4n4c3c(c3c5cc(C(C)(C)C)ccc5n1c32)n1c2cccc(C(C)(C)C)c2nc14
InChIInChI=1S/C52H48N6/c1-27-15-12-16-28(2)39(27)31-17-13-19-37-42(31)53-48-55-35-23-21-29(50(3,4)5)25-32(35)41-44(55)46(57(37)48)40-33-26-30(51(6,7)8)22-24-36(33)56-45(40)47(41)58-38-20-14-18-34(52(9,10)11)43(38)54-49(56)58/h12-26H,1-11H3
InChIKeyDFPJFUKJWCWPTC-UHFFFAOYSA-N
XLogP13.46
TPSA43.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.00
LogP ≤ 513.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8,16,34-tritert-butyl-26-(2,6-dimethylphenyl)-3,10,12,21,28,30-hexazaundecacyclo[18.16.1.12,12.03,11.04,9.013,18.021,29.022,27.030,37.031,36.019,38]octatriaconta-1,4,6,8,10,13(18),14,16,19(38),20(37),22,24,26,28,31(36),32,34-heptadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,16,34-tritert-butyl-26-(2,6-dimethylphenyl)-3,10,12,21,28,30-hexazaundecacyclo[18.16.1.12,12.03,11.04,9.013,18.021,29.022,27.030,37.031,36.019,38]octatriaconta-1,4,6,8,10,13(18),14,16,19(38),20(37),22,24,26,28,31(36),32,34-heptadecaene?
The IUPAC name of 8,16,34-tritert-butyl-26-(2,6-dimethylphenyl)-3,10,12,21,28,30-hexazaundecacyclo[18.16.1.12,12.03,11.04,9.013,18.021,29.022,27.030,37.031,36.019,38]octatriaconta-1,4,6,8,10,13(18),14,16,19(38),20(37),22,24,26,28,31(36),32,34-heptadecaene (CID 166713545) is 8,16,34-tritert-butyl-26-(2,6-dimethylphenyl)-3,10,12,21,28,30-hexazaundecacyclo[18.16.1.12,12.03,11.04,9.013,18.021,29.022,27.030,37.031,36.019,38]octatriaconta-1,4,6,8,10,13(18),14,16,19(38),20(37),22,24,26,28,31(36),32,34-heptadecaene.
What is the SMILES notation for 8,16,34-tritert-butyl-26-(2,6-dimethylphenyl)-3,10,12,21,28,30-hexazaundecacyclo[18.16.1.12,12.03,11.04,9.013,18.021,29.022,27.030,37.031,36.019,38]octatriaconta-1,4,6,8,10,13(18),14,16,19(38),20(37),22,24,26,28,31(36),32,34-heptadecaene?
The canonical SMILES for 8,16,34-tritert-butyl-26-(2,6-dimethylphenyl)-3,10,12,21,28,30-hexazaundecacyclo[18.16.1.12,12.03,11.04,9.013,18.021,29.022,27.030,37.031,36.019,38]octatriaconta-1,4,6,8,10,13(18),14,16,19(38),20(37),22,24,26,28,31(36),32,34-heptadecaene is Cc1cccc(C)c1-c1cccc2c1nc1n2c2c3c4cc(C(C)(C)C)ccc4n4c3c(c3c5cc(C(C)(C)C)ccc5n1c32)n1c2cccc(C(C)(C)C)c2nc14.
What is the InChIKey of 8,16,34-tritert-butyl-26-(2,6-dimethylphenyl)-3,10,12,21,28,30-hexazaundecacyclo[18.16.1.12,12.03,11.04,9.013,18.021,29.022,27.030,37.031,36.019,38]octatriaconta-1,4,6,8,10,13(18),14,16,19(38),20(37),22,24,26,28,31(36),32,34-heptadecaene?
The InChIKey is DFPJFUKJWCWPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H48N6/c1-27-15-12-16-28(2)39(27)31-17-13-19-37-42(31)53-48-55-35-23-21-29(50(3,4)5)25-32(35)41-44(55)46(57(37)48)40-33-26-30(51(6,7)8)22-24-36(33)56-45(40)47(41)58-38-20-14-18-34(52(9,10)11)43(38)54-49(56)58/h12-26H,1-11H3.
What are the key properties of 8,16,34-tritert-butyl-26-(2,6-dimethylphenyl)-3,10,12,21,28,30-hexazaundecacyclo[18.16.1.12,12.03,11.04,9.013,18.021,29.022,27.030,37.031,36.019,38]octatriaconta-1,4,6,8,10,13(18),14,16,19(38),20(37),22,24,26,28,31(36),32,34-heptadecaene?
8,16,34-tritert-butyl-26-(2,6-dimethylphenyl)-3,10,12,21,28,30-hexazaundecacyclo[18.16.1.12,12.03,11.04,9.013,18.021,29.022,27.030,37.031,36.019,38]octatriaconta-1,4,6,8,10,13(18),14,16,19(38),20(37),22,24,26,28,31(36),32,34-heptadecaene has a molecular weight of 757.00 g/mol, XLogP of 13.46, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8,16,34-tritert-butyl-26-(2,6-dimethylphenyl)-3,10,12,21,28,30-hexazaundecacyclo[18.16.1.12,12.03,11.04,9.013,18.021,29.022,27.030,37.031,36.019,38]octatriaconta-1,4,6,8,10,13(18),14,16,19(38),20(37),22,24,26,28,31(36),32,34-heptadecaene is sourced from PubChem (CID 166713545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).