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

C47H38F2N4 — CID 140932947

IUPAC4,12-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
SMILESCC(C)(C)c1cc2c3[nH]c4c(cc(C(C)(C)C)cc4c3c1)-c1cc(-c3ccccc3)c(F)c(n1)-c1cccc(n1)-c1nc-2cc(-c2ccccc2)c1F
InChIInChI=1S/C47H38F2N4/c1-46(2,3)28-20-32-33-21-29(47(4,5)6)23-35-39-25-31(27-16-11-8-12-17-27)41(49)45(52-39)37-19-13-18-36(50-37)44-40(48)30(26-14-9-7-10-15-26)24-38(51-44)34(22-28)42(32)53-43(33)35/h7-25,53H,1-6H3
InChIKeyOAPQJBMCEAIAIT-UHFFFAOYSA-N
MW696.85 g/mol
LogP12.69
Rot. Bonds2

About 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

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 (PubChem CID 140932947) has the molecular formula C47H38F2N4 and a molecular weight of 696.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,12-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
PubChem CID140932947
Molecular FormulaC47H38F2N4
Molecular Weight696.85 g/mol
Exact Mass696.31
IUPAC Name4,12-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
SMILESCC(C)(C)c1cc2c3[nH]c4c(cc(C(C)(C)C)cc4c3c1)-c1cc(-c3ccccc3)c(F)c(n1)-c1cccc(n1)-c1nc-2cc(-c2ccccc2)c1F
InChIInChI=1S/C47H38F2N4/c1-46(2,3)28-20-32-33-21-29(47(4,5)6)23-35-39-25-31(27-16-11-8-12-17-27)41(49)45(52-39)37-19-13-18-36(50-37)44-40(48)30(26-14-9-7-10-15-26)24-38(51-44)34(22-28)42(32)53-43(33)35/h7-25,53H,1-6H3
InChIKeyOAPQJBMCEAIAIT-UHFFFAOYSA-N
XLogP12.69
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.85
LogP ≤ 512.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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-(6-phenyl-2-pyridinyl)-8-pyridin-2-yl-9H-carbazole
CID 140902252
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-ditert-butyl-1-(6-phenyl-2-pyridinyl)-8-(6-phenylpyrimidin-4-yl)-9H-carbazole
CID 140902431
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
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
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]-8-(4-tert-butyl-2-pyridinyl)-3,6-diphenyl-9H-carbazole
CID 140902310
1-[4-tert-butyl-6-(3-tert-butylphenyl)-2-pyridinyl]-3,6-diphenyl-8-(4-phenyl-2-pyridinyl)-9H-carbazole
CID 140902266
3,6-ditert-butyl-1-[6-(2H-isoindol-1-yl)-2-pyridinyl]-8-pyridin-2-yl-9H-carbazole
CID 140902473
3,6-difluoro-1-(6-phenyl-2-pyridinyl)-8-pyridin-2-yl-9H-carbazole
CID 140902302

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cc2c3[nH]c4c(cc(C(C)(C)C)cc4c3c1)-c1cc(-c3ccccc3)c(F)c(n1)-c1cccc(n1)-c1nc-2cc(-c2ccccc2)c1F.
What is the InChIKey of 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?
The InChIKey is OAPQJBMCEAIAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H38F2N4/c1-46(2,3)28-20-32-33-21-29(47(4,5)6)23-35-39-25-31(27-16-11-8-12-17-27)41(49)45(52-39)37-19-13-18-36(50-37)44-40(48)30(26-14-9-7-10-15-26)24-38(51-44)34(22-28)42(32)53-43(33)35/h7-25,53H,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 696.85 g/mol, XLogP of 12.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140932947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).