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

C41H36N4 — CID 140932974

IUPAC4,12-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
SMILESCC(C)(C)c1cc2c3[nH]c4c(cc(C(C)(C)C)cc4c3c1)-c1cccc(n1)-c1cc(-c3ccccc3)cc(n1)-c1cccc-2n1
InChIInChI=1S/C41H36N4/c1-40(2,3)26-20-28-29-21-27(41(4,5)6)23-31-33-15-11-17-35(43-33)37-19-25(24-12-8-7-9-13-24)18-36(44-37)34-16-10-14-32(42-34)30(22-26)38(28)45-39(29)31/h7-23,45H,1-6H3
InChIKeyFLMIQVIUXAQHCP-UHFFFAOYSA-N
MW584.77 g/mol
LogP10.75
Rot. Bonds1

About 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

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 (PubChem CID 140932974) has the molecular formula C41H36N4 and a molecular weight of 584.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,12-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
PubChem CID140932974
Molecular FormulaC41H36N4
Molecular Weight584.77 g/mol
Exact Mass584.29
IUPAC Name4,12-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
SMILESCC(C)(C)c1cc2c3[nH]c4c(cc(C(C)(C)C)cc4c3c1)-c1cccc(n1)-c1cc(-c3ccccc3)cc(n1)-c1cccc-2n1
InChIInChI=1S/C41H36N4/c1-40(2,3)26-20-28-29-21-27(41(4,5)6)23-31-33-15-11-17-35(43-33)37-19-25(24-12-8-7-9-13-24)18-36(44-37)34-16-10-14-32(42-34)30(22-26)38(28)45-39(29)31/h7-23,45H,1-6H3
InChIKeyFLMIQVIUXAQHCP-UHFFFAOYSA-N
XLogP10.75
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.77
LogP ≤ 510.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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 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
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
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-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
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
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-[6-(2H-isoindol-1-yl)-2-pyridinyl]-8-pyridin-2-yl-9H-carbazole
CID 140902473
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
3,6-dimethyl-1-phenyl-8-(6-pyridin-2-yl-2-pyridinyl)-9H-carbazole
CID 140902282

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cc2c3[nH]c4c(cc(C(C)(C)C)cc4c3c1)-c1cccc(n1)-c1cc(-c3ccccc3)cc(n1)-c1cccc-2n1.
What is the InChIKey of 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?
The InChIKey is FLMIQVIUXAQHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36N4/c1-40(2,3)26-20-28-29-21-27(41(4,5)6)23-31-33-15-11-17-35(43-33)37-19-25(24-12-8-7-9-13-24)18-36(44-37)34-16-10-14-32(42-34)30(22-26)38(28)45-39(29)31/h7-23,45H,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 584.77 g/mol, XLogP of 10.75, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140932974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).