24-[(2S)-2-methylbutyl]-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene

C49H40N4 — CID 136748858

IUPAC24-[(2S)-2-methylbutyl]-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene
SMILESCC[C@H](C)CC1C2=CN=C1/C(c1ccccc1)=C1/C=CC(=N1)/C(c1ccccc1)=c1/cc/c([nH]1)=C(\c1ccccc1)C1=N/C(=C\2c2ccccc2)C=C1
InChIInChI=1S/C49H40N4/c1-3-32(2)30-37-38-31-50-49(37)48(36-22-14-7-15-23-36)44-29-28-43(53-44)47(35-20-12-6-13-21-35)42-27-26-41(52-42)46(34-18-10-5-11-19-34)40-25-24-39(51-40)45(38)33-16-8-4-9-17-33/h4-29,31-32,37,52H,3,30H2,1-2H3/b45-38-,45-39-,46-40-,46-41-,47-42-,47-43-,48-44-,49-48+/t32-,37?/m0/s1
InChIKeyKARPIYKOIHQGRU-MKZZKOGBSA-N
MW684.89 g/mol
LogP9.66
Rot. Bonds7

About 24-[(2S)-2-methylbutyl]-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene

24-[(2S)-2-methylbutyl]-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene (PubChem CID 136748858) has the molecular formula C49H40N4 and a molecular weight of 684.89 g/mol. Its IUPAC name is 24-[(2S)-2-methylbutyl]-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene.

Molecular Properties

Compound Name24-[(2S)-2-methylbutyl]-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene
PubChem CID136748858
Molecular FormulaC49H40N4
Molecular Weight684.89 g/mol
Exact Mass684.33
IUPAC Name24-[(2S)-2-methylbutyl]-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene
SMILESCC[C@H](C)CC1C2=CN=C1/C(c1ccccc1)=C1/C=CC(=N1)/C(c1ccccc1)=c1/cc/c([nH]1)=C(\c1ccccc1)C1=N/C(=C\2c2ccccc2)C=C1
InChIInChI=1S/C49H40N4/c1-3-32(2)30-37-38-31-50-49(37)48(36-22-14-7-15-23-36)44-29-28-43(53-44)47(35-20-12-6-13-21-35)42-27-26-41(52-42)46(34-18-10-5-11-19-34)40-25-24-39(51-40)45(38)33-16-8-4-9-17-33/h4-29,31-32,37,52H,3,30H2,1-2H3/b45-38-,45-39-,46-40-,46-41-,47-42-,47-43-,48-44-,49-48+/t32-,37?/m0/s1
InChIKeyKARPIYKOIHQGRU-MKZZKOGBSA-N
XLogP9.66
TPSA52.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.89
LogP ≤ 59.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 24-[(2S)-2-methylbutyl]-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene with MolForge

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Related Compounds

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25-Methyl-2,13,24-tris(2,3,4,5,6-pentafluorophenyl)-7,8,18,19,28,29-hexakis-phenyl-26,33,34,35,36,37-hexazahexacyclo[28.2.1.13,6.19,12.114,17.120,23]heptatriaconta-1,3(37),4,6,8,10,12(36),13,15,17,19,21,23,25,27,29,31-heptadecaene
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2,13,24,35-Tetrakis(2,3,4,5,6-pentafluorophenyl)-7,8,18,19,29,30,40,41-octakis-phenyl-45,46,47,48,49,50,51,52-octazanonacyclo[40.2.1.13,6.19,12.114,17.120,23.125,28.131,34.136,39]dopentaconta-1(45),2,4,6,8,10,12(51),13,15,17,19,21,23(49),24,26,28,30,32,34(47),35,37,39,41,43-tetracosaene
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CID 518895
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5,10,15,20-Tetrakis(2,3,4,5,6-pentafluorophenyl)-2-phenyl-1,2,3,23-tetrahydroporphyrin
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(1Z,6Z,11Z)-17-iodo-6,11,16-triphenyl-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.17,10.112,15]tetracosa-1,3,5(24),6,8,10(23),11,13,15,18(21),19-undecaene
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Frequently Asked Questions

What is the IUPAC name of 24-[(2S)-2-methylbutyl]-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene?
The IUPAC name of 24-[(2S)-2-methylbutyl]-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene (CID 136748858) is 24-[(2S)-2-methylbutyl]-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene.
What is the SMILES notation for 24-[(2S)-2-methylbutyl]-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene?
The canonical SMILES for 24-[(2S)-2-methylbutyl]-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene is CC[C@H](C)CC1C2=CN=C1/C(c1ccccc1)=C1/C=CC(=N1)/C(c1ccccc1)=c1/cc/c([nH]1)=C(\c1ccccc1)C1=N/C(=C\2c2ccccc2)C=C1.
What is the InChIKey of 24-[(2S)-2-methylbutyl]-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene?
The InChIKey is KARPIYKOIHQGRU-MKZZKOGBSA-N. The full InChI is InChI=1S/C49H40N4/c1-3-32(2)30-37-38-31-50-49(37)48(36-22-14-7-15-23-36)44-29-28-43(53-44)47(35-20-12-6-13-21-35)42-27-26-41(52-42)46(34-18-10-5-11-19-34)40-25-24-39(51-40)45(38)33-16-8-4-9-17-33/h4-29,31-32,37,52H,3,30H2,1-2H3/b45-38-,45-39-,46-40-,46-41-,47-42-,47-43-,48-44-,49-48+/t32-,37?/m0/s1.
What are the key properties of 24-[(2S)-2-methylbutyl]-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene?
24-[(2S)-2-methylbutyl]-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene has a molecular weight of 684.89 g/mol, XLogP of 9.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 24-[(2S)-2-methylbutyl]-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene is sourced from PubChem (CID 136748858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).