21-methyl-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17-decaene

C47H17F20N5 — CID 74833340

IUPAC21-methyl-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17-decaene
SMILESCN1CC2c3nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4nc(c(-c5c(F)c(F)c(F)c(F)c5F)c5ccc([nH]5)c3-c3c(F)c(F)c(F)c(F)c3F)C=C4)C2C1
InChIInChI=1S/C47H17F20N5/c1-72-8-10-11(9-72)47-21(25-32(54)40(62)45(67)41(63)33(25)55)17-7-5-15(70-17)19(23-28(50)36(58)43(65)37(59)29(23)51)13-3-2-12(68-13)18(22-26(48)34(56)42(64)35(57)27(22)49)14-4-6-16(69-14)20(46(10)71-47)24-30(52)38(60)44(66)39(61)31(24)53/h2-7,10-11,69-70H,8-9H2,1H3/b18-12+,18-14+,19-13+,19-15+,20-16-,21-17-,46-20+,47-21+
InChIKeyIUBWRBLBKHRUHY-BGMJKMIPSA-N
MW1031.65 g/mol
LogP13.75
Rot. Bonds4

About 21-methyl-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17-decaene

21-methyl-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17-decaene (PubChem CID 74833340) has the molecular formula C47H17F20N5 and a molecular weight of 1031.65 g/mol. Its IUPAC name is 21-methyl-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17-decaene.

Molecular Properties

Compound Name21-methyl-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17-decaene
PubChem CID74833340
Molecular FormulaC47H17F20N5
Molecular Weight1031.65 g/mol
Exact Mass1031.12
IUPAC Name21-methyl-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17-decaene
SMILESCN1CC2c3nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4nc(c(-c5c(F)c(F)c(F)c(F)c5F)c5ccc([nH]5)c3-c3c(F)c(F)c(F)c(F)c3F)C=C4)C2C1
InChIInChI=1S/C47H17F20N5/c1-72-8-10-11(9-72)47-21(25-32(54)40(62)45(67)41(63)33(25)55)17-7-5-15(70-17)19(23-28(50)36(58)43(65)37(59)29(23)51)13-3-2-12(68-13)18(22-26(48)34(56)42(64)35(57)27(22)49)14-4-6-16(69-14)20(46(10)71-47)24-30(52)38(60)44(66)39(61)31(24)53/h2-7,10-11,69-70H,8-9H2,1H3/b18-12+,18-14+,19-13+,19-15+,20-16-,21-17-,46-20+,47-21+
InChIKeyIUBWRBLBKHRUHY-BGMJKMIPSA-N
XLogP13.75
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001031.65
LogP ≤ 513.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 21-methyl-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21-methyl-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17-decaene?
The IUPAC name of 21-methyl-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17-decaene (CID 74833340) is 21-methyl-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17-decaene.
What is the SMILES notation for 21-methyl-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17-decaene?
The canonical SMILES for 21-methyl-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17-decaene is CN1CC2c3nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4nc(c(-c5c(F)c(F)c(F)c(F)c5F)c5ccc([nH]5)c3-c3c(F)c(F)c(F)c(F)c3F)C=C4)C2C1.
What is the InChIKey of 21-methyl-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17-decaene?
The InChIKey is IUBWRBLBKHRUHY-BGMJKMIPSA-N. The full InChI is InChI=1S/C47H17F20N5/c1-72-8-10-11(9-72)47-21(25-32(54)40(62)45(67)41(63)33(25)55)17-7-5-15(70-17)19(23-28(50)36(58)43(65)37(59)29(23)51)13-3-2-12(68-13)18(22-26(48)34(56)42(64)35(57)27(22)49)14-4-6-16(69-14)20(46(10)71-47)24-30(52)38(60)44(66)39(61)31(24)53/h2-7,10-11,69-70H,8-9H2,1H3/b18-12+,18-14+,19-13+,19-15+,20-16-,21-17-,46-20+,47-21+.
What are the key properties of 21-methyl-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17-decaene?
21-methyl-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17-decaene has a molecular weight of 1031.65 g/mol, XLogP of 13.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 21-methyl-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17-decaene is sourced from PubChem (CID 74833340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).