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

C54H45N3 — CID 140933024

IUPAC17,22-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
SMILESCC(C)(C)c1cc2cc(c1)-c1cc(C(C)(C)C)cc(n1)-c1cc(-c3ccccc3)cc3c1[nH]c1c(cc(-c4ccccc4)cc13)-c1cc(-c3ccccc3)cc-2n1
InChIInChI=1S/C54H45N3/c1-53(2,3)41-23-39-22-40(24-41)48-31-42(54(4,5)6)32-50(56-48)46-28-37(34-18-12-8-13-19-34)26-44-43-25-36(33-16-10-7-11-17-33)27-45(51(43)57-52(44)46)49-30-38(29-47(39)55-49)35-20-14-9-15-21-35/h7-32,57H,1-6H3
InChIKeyMKANYSVYIVWPFL-UHFFFAOYSA-N
MW735.98 g/mol
LogP14.69
Rot. Bonds3

About 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

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 (PubChem CID 140933024) has the molecular formula C54H45N3 and a molecular weight of 735.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name17,22-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
PubChem CID140933024
Molecular FormulaC54H45N3
Molecular Weight735.98 g/mol
Exact Mass735.36
IUPAC Name17,22-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
SMILESCC(C)(C)c1cc2cc(c1)-c1cc(C(C)(C)C)cc(n1)-c1cc(-c3ccccc3)cc3c1[nH]c1c(cc(-c4ccccc4)cc13)-c1cc(-c3ccccc3)cc-2n1
InChIInChI=1S/C54H45N3/c1-53(2,3)41-23-39-22-40(24-41)48-31-42(54(4,5)6)32-50(56-48)46-28-37(34-18-12-8-13-19-34)26-44-43-25-36(33-16-10-7-11-17-33)27-45(51(43)57-52(44)46)49-30-38(29-47(39)55-49)35-20-14-9-15-21-35/h7-32,57H,1-6H3
InChIKeyMKANYSVYIVWPFL-UHFFFAOYSA-N
XLogP14.69
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.98
LogP ≤ 514.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Related Compounds

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]-3,6-diphenyl-8-(4-phenyl-2-pyridinyl)-9H-carbazole
CID 140902266
1-[4-tert-butyl-6-(3-tert-butylphenyl)-2-pyridinyl]-8-(4-tert-butyl-2-pyridinyl)-3,6-diphenyl-9H-carbazole
CID 140902310
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
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
1-[4-tert-butyl-6-(3-tert-butylphenyl)-2-pyridinyl]-8-(4-tert-butyl-2-pyridinyl)-9H-carbazole
CID 140902425
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
2,6-bis(3,5-ditert-butylphenyl)-4-[3-(3,5-ditert-butylphenyl)phenyl]pyridine
CID 158776807
3,6-ditert-butyl-1-(6-phenyl-2-pyridinyl)-8-pyridin-2-yl-9H-carbazole
CID 140902252
N-[3-[4-(3,5-ditert-butylphenyl)-6-(3,6-diphenyl-9H-carbazol-1-yl)-2-pyridinyl]phenyl]-N-naphthalen-1-ylpyridin-2-amine
CID 140854187

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cc2cc(c1)-c1cc(C(C)(C)C)cc(n1)-c1cc(-c3ccccc3)cc3c1[nH]c1c(cc(-c4ccccc4)cc13)-c1cc(-c3ccccc3)cc-2n1.
What is the InChIKey of 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?
The InChIKey is MKANYSVYIVWPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H45N3/c1-53(2,3)41-23-39-22-40(24-41)48-31-42(54(4,5)6)32-50(56-48)46-28-37(34-18-12-8-13-19-34)26-44-43-25-36(33-16-10-7-11-17-33)27-45(51(43)57-52(44)46)49-30-38(29-47(39)55-49)35-20-14-9-15-21-35/h7-32,57H,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 735.98 g/mol, XLogP of 14.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140933024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).