6-methyl-2,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-6,32,33,34,35-pentazaoctacyclo[19.10.1.13,9.111,14.116,19.04,8.022,31.024,29]pentatriaconta-1,3(35),9,11,13,15,17,19,21(32),24,26,28-dodecaene

C55H25F20N5 — CID 11320757

IUPAC6-methyl-2,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-6,32,33,34,35-pentazaoctacyclo[19.10.1.13,9.111,14.116,19.04,8.022,31.024,29]pentatriaconta-1,3(35),9,11,13,15,17,19,21(32),24,26,28-dodecaene
SMILESCN1CC2c3nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4nc(c3-c3c(F)c(F)c(F)c(F)c3F)C3Cc5ccccc5CC43)C2C1
InChIInChI=1S/C55H25F20N5/c1-80-12-18-19(13-80)55-31(30-38(62)46(70)51(75)47(71)39(30)63)53-17-11-15-5-3-2-4-14(15)10-16(17)52(78-53)25(28-34(58)42(66)49(73)43(67)35(28)59)22-8-6-20(76-22)24(27-32(56)40(64)48(72)41(65)33(27)57)21-7-9-23(77-21)26(54(18)79-55)29-36(60)44(68)50(74)45(69)37(29)61/h2-9,16-19,76-77H,10-13H2,1H3/b24-20+,24-21-,25-22-,26-23-,52-25+,53-31-,54-26+,55-31+
InChIKeyQDCIEUBTYMCONQ-VEBLFCDESA-N
MW1135.80 g/mol
LogP15.24
Rot. Bonds4

About 6-methyl-2,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-6,32,33,34,35-pentazaoctacyclo[19.10.1.13,9.111,14.116,19.04,8.022,31.024,29]pentatriaconta-1,3(35),9,11,13,15,17,19,21(32),24,26,28-dodecaene

6-methyl-2,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-6,32,33,34,35-pentazaoctacyclo[19.10.1.13,9.111,14.116,19.04,8.022,31.024,29]pentatriaconta-1,3(35),9,11,13,15,17,19,21(32),24,26,28-dodecaene (PubChem CID 11320757) has the molecular formula C55H25F20N5 and a molecular weight of 1135.80 g/mol. Its IUPAC name is 6-methyl-2,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-6,32,33,34,35-pentazaoctacyclo[19.10.1.13,9.111,14.116,19.04,8.022,31.024,29]pentatriaconta-1,3(35),9,11,13,15,17,19,21(32),24,26,28-dodecaene.

Molecular Properties

Compound Name6-methyl-2,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-6,32,33,34,35-pentazaoctacyclo[19.10.1.13,9.111,14.116,19.04,8.022,31.024,29]pentatriaconta-1,3(35),9,11,13,15,17,19,21(32),24,26,28-dodecaene
PubChem CID11320757
Molecular FormulaC55H25F20N5
Molecular Weight1135.80 g/mol
Exact Mass1135.18
IUPAC Name6-methyl-2,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-6,32,33,34,35-pentazaoctacyclo[19.10.1.13,9.111,14.116,19.04,8.022,31.024,29]pentatriaconta-1,3(35),9,11,13,15,17,19,21(32),24,26,28-dodecaene
SMILESCN1CC2c3nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4nc(c3-c3c(F)c(F)c(F)c(F)c3F)C3Cc5ccccc5CC43)C2C1
InChIInChI=1S/C55H25F20N5/c1-80-12-18-19(13-80)55-31(30-38(62)46(70)51(75)47(71)39(30)63)53-17-11-15-5-3-2-4-14(15)10-16(17)52(78-53)25(28-34(58)42(66)49(73)43(67)35(28)59)22-8-6-20(76-22)24(27-32(56)40(64)48(72)41(65)33(27)57)21-7-9-23(77-21)26(54(18)79-55)29-36(60)44(68)50(74)45(69)37(29)61/h2-9,16-19,76-77H,10-13H2,1H3/b24-20+,24-21-,25-22-,26-23-,52-25+,53-31-,54-26+,55-31+
InChIKeyQDCIEUBTYMCONQ-VEBLFCDESA-N
XLogP15.24
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001135.80
LogP ≤ 515.24
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 6-methyl-2,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-6,32,33,34,35-pentazaoctacyclo[19.10.1.13,9.111,14.116,19.04,8.022,31.024,29]pentatriaconta-1,3(35),9,11,13,15,17,19,21(32),24,26,28-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-6,32,33,34,35-pentazaoctacyclo[19.10.1.13,9.111,14.116,19.04,8.022,31.024,29]pentatriaconta-1,3(35),9,11,13,15,17,19,21(32),24,26,28-dodecaene?
The IUPAC name of 6-methyl-2,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-6,32,33,34,35-pentazaoctacyclo[19.10.1.13,9.111,14.116,19.04,8.022,31.024,29]pentatriaconta-1,3(35),9,11,13,15,17,19,21(32),24,26,28-dodecaene (CID 11320757) is 6-methyl-2,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-6,32,33,34,35-pentazaoctacyclo[19.10.1.13,9.111,14.116,19.04,8.022,31.024,29]pentatriaconta-1,3(35),9,11,13,15,17,19,21(32),24,26,28-dodecaene.
What is the SMILES notation for 6-methyl-2,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-6,32,33,34,35-pentazaoctacyclo[19.10.1.13,9.111,14.116,19.04,8.022,31.024,29]pentatriaconta-1,3(35),9,11,13,15,17,19,21(32),24,26,28-dodecaene?
The canonical SMILES for 6-methyl-2,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-6,32,33,34,35-pentazaoctacyclo[19.10.1.13,9.111,14.116,19.04,8.022,31.024,29]pentatriaconta-1,3(35),9,11,13,15,17,19,21(32),24,26,28-dodecaene 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)c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4nc(c3-c3c(F)c(F)c(F)c(F)c3F)C3Cc5ccccc5CC43)C2C1.
What is the InChIKey of 6-methyl-2,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-6,32,33,34,35-pentazaoctacyclo[19.10.1.13,9.111,14.116,19.04,8.022,31.024,29]pentatriaconta-1,3(35),9,11,13,15,17,19,21(32),24,26,28-dodecaene?
The InChIKey is QDCIEUBTYMCONQ-VEBLFCDESA-N. The full InChI is InChI=1S/C55H25F20N5/c1-80-12-18-19(13-80)55-31(30-38(62)46(70)51(75)47(71)39(30)63)53-17-11-15-5-3-2-4-14(15)10-16(17)52(78-53)25(28-34(58)42(66)49(73)43(67)35(28)59)22-8-6-20(76-22)24(27-32(56)40(64)48(72)41(65)33(27)57)21-7-9-23(77-21)26(54(18)79-55)29-36(60)44(68)50(74)45(69)37(29)61/h2-9,16-19,76-77H,10-13H2,1H3/b24-20+,24-21-,25-22-,26-23-,52-25+,53-31-,54-26+,55-31+.
What are the key properties of 6-methyl-2,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-6,32,33,34,35-pentazaoctacyclo[19.10.1.13,9.111,14.116,19.04,8.022,31.024,29]pentatriaconta-1,3(35),9,11,13,15,17,19,21(32),24,26,28-dodecaene?
6-methyl-2,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-6,32,33,34,35-pentazaoctacyclo[19.10.1.13,9.111,14.116,19.04,8.022,31.024,29]pentatriaconta-1,3(35),9,11,13,15,17,19,21(32),24,26,28-dodecaene has a molecular weight of 1135.80 g/mol, XLogP of 15.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-6,32,33,34,35-pentazaoctacyclo[19.10.1.13,9.111,14.116,19.04,8.022,31.024,29]pentatriaconta-1,3(35),9,11,13,15,17,19,21(32),24,26,28-dodecaene is sourced from PubChem (CID 11320757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).