4,12-ditert-butyl-22,27-diphenyl-8,29,30-triazaheptacyclo[23.3.1.115,19.120,24.02,7.06,10.09,14]hentriaconta-1(29),2,4,6,9,11,13,15(31),16,18,20(30),21,23,25,27-pentadecaene-23,26-dicarbonitrile

C50H39N5 — CID 140933157

IUPAC4,12-ditert-butyl-22,27-diphenyl-8,29,30-triazaheptacyclo[23.3.1.115,19.120,24.02,7.06,10.09,14]hentriaconta-1(29),2,4,6,9,11,13,15(31),16,18,20(30),21,23,25,27-pentadecaene-23,26-dicarbonitrile
SMILESCC(C)(C)c1cc2c3[nH]c4c(cc(C(C)(C)C)cc4c3c1)-c1cc(-c3ccccc3)c(C#N)c(n1)-c1nc(cc(-c3ccccc3)c1C#N)-c1cccc-2c1
InChIInChI=1S/C50H39N5/c1-49(2,3)33-21-37-31-18-13-19-32(20-31)43-25-35(29-14-9-7-10-15-29)41(27-51)47(53-43)48-42(28-52)36(30-16-11-8-12-17-30)26-44(54-48)40-24-34(50(4,5)6)23-39-38(22-33)45(37)55-46(39)40/h7-26,55H,1-6H3
InChIKeyPXXVGFDMMJAAHT-UHFFFAOYSA-N
MW709.90 g/mol
LogP12.76
Rot. Bonds2

About 4,12-ditert-butyl-22,27-diphenyl-8,29,30-triazaheptacyclo[23.3.1.115,19.120,24.02,7.06,10.09,14]hentriaconta-1(29),2,4,6,9,11,13,15(31),16,18,20(30),21,23,25,27-pentadecaene-23,26-dicarbonitrile

4,12-ditert-butyl-22,27-diphenyl-8,29,30-triazaheptacyclo[23.3.1.115,19.120,24.02,7.06,10.09,14]hentriaconta-1(29),2,4,6,9,11,13,15(31),16,18,20(30),21,23,25,27-pentadecaene-23,26-dicarbonitrile (PubChem CID 140933157) has the molecular formula C50H39N5 and a molecular weight of 709.90 g/mol. Its IUPAC name is 4,12-ditert-butyl-22,27-diphenyl-8,29,30-triazaheptacyclo[23.3.1.115,19.120,24.02,7.06,10.09,14]hentriaconta-1(29),2,4,6,9,11,13,15(31),16,18,20(30),21,23,25,27-pentadecaene-23,26-dicarbonitrile.

Molecular Properties

Compound Name4,12-ditert-butyl-22,27-diphenyl-8,29,30-triazaheptacyclo[23.3.1.115,19.120,24.02,7.06,10.09,14]hentriaconta-1(29),2,4,6,9,11,13,15(31),16,18,20(30),21,23,25,27-pentadecaene-23,26-dicarbonitrile
PubChem CID140933157
Molecular FormulaC50H39N5
Molecular Weight709.90 g/mol
Exact Mass709.32
IUPAC Name4,12-ditert-butyl-22,27-diphenyl-8,29,30-triazaheptacyclo[23.3.1.115,19.120,24.02,7.06,10.09,14]hentriaconta-1(29),2,4,6,9,11,13,15(31),16,18,20(30),21,23,25,27-pentadecaene-23,26-dicarbonitrile
SMILESCC(C)(C)c1cc2c3[nH]c4c(cc(C(C)(C)C)cc4c3c1)-c1cc(-c3ccccc3)c(C#N)c(n1)-c1nc(cc(-c3ccccc3)c1C#N)-c1cccc-2c1
InChIInChI=1S/C50H39N5/c1-49(2,3)33-21-37-31-18-13-19-32(20-31)43-25-35(29-14-9-7-10-15-29)41(27-51)47(53-43)48-42(28-52)36(30-16-11-8-12-17-30)26-44(54-48)40-24-34(50(4,5)6)23-39-38(22-33)45(37)55-46(39)40/h7-26,55H,1-6H3
InChIKeyPXXVGFDMMJAAHT-UHFFFAOYSA-N
XLogP12.76
TPSA89.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.90
LogP ≤ 512.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4,12-ditert-butyl-22,27-diphenyl-8,29,30-triazaheptacyclo[23.3.1.115,19.120,24.02,7.06,10.09,14]hentriaconta-1(29),2,4,6,9,11,13,15(31),16,18,20(30),21,23,25,27-pentadecaene-23,26-dicarbonitrile with MolForge

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Related Compounds

6-[3,6-ditert-butyl-8-[4-phenyl-6-(3-phenylphenyl)-2-pyridinyl]-9H-carbazol-1-yl]-4-phenylpyridine-3-carbonitrile
CID 140902238
4,12-ditert-butyl-18,26-difluoro-17,27-diphenyl-8,29,30,31-tetrazaheptacyclo[23.3.1.115,19.120,24.02,7.06,10.09,14]hentriaconta-1(29),2,4,6,9,11,13,15(31),16,18,20,22,24(30),25,27-pentadecaene
CID 140932947
4-(4-tert-butylphenyl)-6-[4-[4-(4-tert-butylphenyl)-5-cyano-6-phenyl-2-pyridinyl]phenyl]-2-phenylpyridine-3-carbonitrile
CID 66676027
17,22-ditert-butyl-4,12,27-triphenyl-8,29,31-triazaheptacyclo[23.3.1.115,19.120,24.02,7.06,10.09,14]hentriaconta-1(28),2,4,6,9,11,13,15,17,19(31),20,22,24(30),25(29),26-pentadecaene
CID 140933024
4,12-ditert-butyl-22-phenyl-8,29,30,31-tetrazaheptacyclo[23.3.1.115,19.120,24.02,7.06,10.09,14]hentriaconta-1(29),2,4,6,9,11,13,15(31),16,18,20(30),21,23,25,27-pentadecaene
CID 140932974
3,6-ditert-butyl-1-[4-(6-phenylnaphthalen-2-yl)-2-pyridinyl]-8-[4-phenyl-6-(3-phenylphenyl)-2-pyridinyl]-9H-carbazole
CID 140902359
3,6-ditert-butyl-1-(6-phenyl-2-pyridinyl)-8-(6-phenylpyrimidin-4-yl)-9H-carbazole
CID 140902431
3,6-ditert-butyl-1-(6-phenyl-2-pyridinyl)-8-pyridin-2-yl-9H-carbazole
CID 140902252
22-tert-butyl-4,12,17,27-tetraphenyl-8,29,30,31-tetrazaheptacyclo[23.3.1.115,19.120,24.02,7.06,10.09,14]hentriaconta-1(29),2,4,6,9,11,13,15(31),16,18,20(30),21,23,25,27-pentadecaene
CID 140932860
1-[4-tert-butyl-6-(3-tert-butylphenyl)-2-pyridinyl]-8-(4-tert-butyl-2-pyridinyl)-3,6-diphenyl-9H-carbazole
CID 140902310
6-(4-methylphenyl)-2,4-diphenylpyridine-3-carbonitrile
CID 12575122
2-amino-4-(4-tert-butylphenyl)-6-phenylpyridine-3-carbonitrile
CID 3350002

Frequently Asked Questions

What is the IUPAC name of 4,12-ditert-butyl-22,27-diphenyl-8,29,30-triazaheptacyclo[23.3.1.115,19.120,24.02,7.06,10.09,14]hentriaconta-1(29),2,4,6,9,11,13,15(31),16,18,20(30),21,23,25,27-pentadecaene-23,26-dicarbonitrile?
The IUPAC name of 4,12-ditert-butyl-22,27-diphenyl-8,29,30-triazaheptacyclo[23.3.1.115,19.120,24.02,7.06,10.09,14]hentriaconta-1(29),2,4,6,9,11,13,15(31),16,18,20(30),21,23,25,27-pentadecaene-23,26-dicarbonitrile (CID 140933157) is 4,12-ditert-butyl-22,27-diphenyl-8,29,30-triazaheptacyclo[23.3.1.115,19.120,24.02,7.06,10.09,14]hentriaconta-1(29),2,4,6,9,11,13,15(31),16,18,20(30),21,23,25,27-pentadecaene-23,26-dicarbonitrile.
What is the SMILES notation for 4,12-ditert-butyl-22,27-diphenyl-8,29,30-triazaheptacyclo[23.3.1.115,19.120,24.02,7.06,10.09,14]hentriaconta-1(29),2,4,6,9,11,13,15(31),16,18,20(30),21,23,25,27-pentadecaene-23,26-dicarbonitrile?
The canonical SMILES for 4,12-ditert-butyl-22,27-diphenyl-8,29,30-triazaheptacyclo[23.3.1.115,19.120,24.02,7.06,10.09,14]hentriaconta-1(29),2,4,6,9,11,13,15(31),16,18,20(30),21,23,25,27-pentadecaene-23,26-dicarbonitrile is CC(C)(C)c1cc2c3[nH]c4c(cc(C(C)(C)C)cc4c3c1)-c1cc(-c3ccccc3)c(C#N)c(n1)-c1nc(cc(-c3ccccc3)c1C#N)-c1cccc-2c1.
What is the InChIKey of 4,12-ditert-butyl-22,27-diphenyl-8,29,30-triazaheptacyclo[23.3.1.115,19.120,24.02,7.06,10.09,14]hentriaconta-1(29),2,4,6,9,11,13,15(31),16,18,20(30),21,23,25,27-pentadecaene-23,26-dicarbonitrile?
The InChIKey is PXXVGFDMMJAAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H39N5/c1-49(2,3)33-21-37-31-18-13-19-32(20-31)43-25-35(29-14-9-7-10-15-29)41(27-51)47(53-43)48-42(28-52)36(30-16-11-8-12-17-30)26-44(54-48)40-24-34(50(4,5)6)23-39-38(22-33)45(37)55-46(39)40/h7-26,55H,1-6H3.
What are the key properties of 4,12-ditert-butyl-22,27-diphenyl-8,29,30-triazaheptacyclo[23.3.1.115,19.120,24.02,7.06,10.09,14]hentriaconta-1(29),2,4,6,9,11,13,15(31),16,18,20(30),21,23,25,27-pentadecaene-23,26-dicarbonitrile?
4,12-ditert-butyl-22,27-diphenyl-8,29,30-triazaheptacyclo[23.3.1.115,19.120,24.02,7.06,10.09,14]hentriaconta-1(29),2,4,6,9,11,13,15(31),16,18,20(30),21,23,25,27-pentadecaene-23,26-dicarbonitrile has a molecular weight of 709.90 g/mol, XLogP of 12.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,12-ditert-butyl-22,27-diphenyl-8,29,30-triazaheptacyclo[23.3.1.115,19.120,24.02,7.06,10.09,14]hentriaconta-1(29),2,4,6,9,11,13,15(31),16,18,20(30),21,23,25,27-pentadecaene-23,26-dicarbonitrile is sourced from PubChem (CID 140933157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).