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

C55H40N4 — CID 140932860

IUPAC22-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
SMILESCC(C)(C)c1cc2nc(c1)-c1cc(-c3ccccc3)cc(n1)-c1cc(-c3ccccc3)cc3c1[nH]c1c(cc(-c4ccccc4)cc13)-c1cc(-c3ccccc3)cc-2n1
InChIInChI=1S/C55H40N4/c1-55(2,3)42-32-51-49-30-40(36-20-12-6-13-21-36)28-47(56-49)45-26-38(34-16-8-4-9-17-34)24-43-44-25-39(35-18-10-5-11-19-35)27-46(54(44)59-53(43)45)48-29-41(37-22-14-7-15-23-37)31-50(57-48)52(33-42)58-51/h4-33,59H,1-3H3
InChIKeyKKVYWXPCTPJZEN-UHFFFAOYSA-N
MW756.95 g/mol
LogP14.45
Rot. Bonds4

About 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

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 (PubChem CID 140932860) has the molecular formula C55H40N4 and a molecular weight of 756.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name22-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
PubChem CID140932860
Molecular FormulaC55H40N4
Molecular Weight756.95 g/mol
Exact Mass756.33
IUPAC Name22-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
SMILESCC(C)(C)c1cc2nc(c1)-c1cc(-c3ccccc3)cc(n1)-c1cc(-c3ccccc3)cc3c1[nH]c1c(cc(-c4ccccc4)cc13)-c1cc(-c3ccccc3)cc-2n1
InChIInChI=1S/C55H40N4/c1-55(2,3)42-32-51-49-30-40(36-20-12-6-13-21-36)28-47(56-49)45-26-38(34-16-8-4-9-17-34)24-43-44-25-39(35-18-10-5-11-19-35)27-46(54(44)59-53(43)45)48-29-41(37-22-14-7-15-23-37)31-50(57-48)52(33-42)58-51/h4-33,59H,1-3H3
InChIKeyKKVYWXPCTPJZEN-UHFFFAOYSA-N
XLogP14.45
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.95
LogP ≤ 514.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
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
3,6-ditert-butyl-1-[4-(6-phenylnaphthalen-2-yl)-2-pyridinyl]-8-[4-phenyl-6-(3-phenylphenyl)-2-pyridinyl]-9H-carbazole
CID 140902359
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
6-[3,6-ditert-butyl-8-[4-phenyl-6-(3-phenylphenyl)-2-pyridinyl]-9H-carbazol-1-yl]-4-phenylpyridine-3-carbonitrile
CID 140902238
3,6-ditert-butyl-1-(6-phenyl-2-pyridinyl)-8-pyridin-2-yl-9H-carbazole
CID 140902252
3,6-ditert-butyl-1-(6-phenyl-2-pyridinyl)-8-(6-phenylpyrimidin-4-yl)-9H-carbazole
CID 140902431
1-[4-tert-butyl-6-(3-tert-butylphenyl)-2-pyridinyl]-8-(4-tert-butyl-2-pyridinyl)-9H-carbazole
CID 140902425
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cc2nc(c1)-c1cc(-c3ccccc3)cc(n1)-c1cc(-c3ccccc3)cc3c1[nH]c1c(cc(-c4ccccc4)cc13)-c1cc(-c3ccccc3)cc-2n1.
What is the InChIKey of 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?
The InChIKey is KKVYWXPCTPJZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H40N4/c1-55(2,3)42-32-51-49-30-40(36-20-12-6-13-21-36)28-47(56-49)45-26-38(34-16-8-4-9-17-34)24-43-44-25-39(35-18-10-5-11-19-35)27-46(54(44)59-53(43)45)48-29-41(37-22-14-7-15-23-37)31-50(57-48)52(33-42)58-51/h4-33,59H,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 756.95 g/mol, XLogP of 14.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140932860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).