(4R,8S,12S,16R,25S,29R)-6,14,27-trimethyl-2,10,18,23-tetrakis(2,3,4,5,6-pentafluorophenyl)-6,14,27,30,31,32,33-heptazaoctacyclo[22.5.1.13,9.111,17.119,22.04,8.012,16.025,29]tritriaconta-1(30),2,9(33),10,17,19,21,23-octaene

C53H31F20N7 — CID 135495051

IUPAC(4R,8S,12S,16R,25S,29R)-6,14,27-trimethyl-2,10,18,23-tetrakis(2,3,4,5,6-pentafluorophenyl)-6,14,27,30,31,32,33-heptazaoctacyclo[22.5.1.13,9.111,17.119,22.04,8.012,16.025,29]tritriaconta-1(30),2,9(33),10,17,19,21,23-octaene
SMILESCN1C[C@@H]2c3nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4[nH]c(c(-c5c(F)c(F)c(F)c(F)c5F)c5ccc([nH]5)c(-c5c(F)c(F)c(F)c(F)c5F)c5nc(c3-c3c(F)c(F)c(F)c(F)c3F)[C@H]3CN(C)C[C@@H]53)[C@H]3CN(C)C[C@@H]43)[C@@H]2C1
InChIInChI=1S/C53H31F20N7/c1-78-6-12-14(8-78)50-26(24-32(58)40(66)46(72)41(67)33(24)59)52-16-10-80(3)11-17(16)53(77-52)27(25-34(60)42(68)47(73)43(69)35(25)61)51-15-9-79(2)7-13(15)49(76-51)21(23-30(56)38(64)45(71)39(65)31(23)57)19-5-4-18(74-19)20(48(12)75-50)22-28(54)36(62)44(70)37(63)29(22)55/h4-5,12-17,74-75H,6-11H2,1-3H3/b48-20-,49-21+,50-26+,53-27-/t12-,13+,14+,15-,16+,17-/m0/s1
InChIKeyTZPCEZGHMHBAGO-LTKPFFFHSA-N
MW1145.84 g/mol
LogP12.93
Rot. Bonds4

About (4R,8S,12S,16R,25S,29R)-6,14,27-trimethyl-2,10,18,23-tetrakis(2,3,4,5,6-pentafluorophenyl)-6,14,27,30,31,32,33-heptazaoctacyclo[22.5.1.13,9.111,17.119,22.04,8.012,16.025,29]tritriaconta-1(30),2,9(33),10,17,19,21,23-octaene

(4R,8S,12S,16R,25S,29R)-6,14,27-trimethyl-2,10,18,23-tetrakis(2,3,4,5,6-pentafluorophenyl)-6,14,27,30,31,32,33-heptazaoctacyclo[22.5.1.13,9.111,17.119,22.04,8.012,16.025,29]tritriaconta-1(30),2,9(33),10,17,19,21,23-octaene (PubChem CID 135495051) has the molecular formula C53H31F20N7 and a molecular weight of 1145.84 g/mol. Its IUPAC name is (4R,8S,12S,16R,25S,29R)-6,14,27-trimethyl-2,10,18,23-tetrakis(2,3,4,5,6-pentafluorophenyl)-6,14,27,30,31,32,33-heptazaoctacyclo[22.5.1.13,9.111,17.119,22.04,8.012,16.025,29]tritriaconta-1(30),2,9(33),10,17,19,21,23-octaene.

Molecular Properties

Compound Name(4R,8S,12S,16R,25S,29R)-6,14,27-trimethyl-2,10,18,23-tetrakis(2,3,4,5,6-pentafluorophenyl)-6,14,27,30,31,32,33-heptazaoctacyclo[22.5.1.13,9.111,17.119,22.04,8.012,16.025,29]tritriaconta-1(30),2,9(33),10,17,19,21,23-octaene
PubChem CID135495051
Molecular FormulaC53H31F20N7
Molecular Weight1145.84 g/mol
Exact Mass1145.23
IUPAC Name(4R,8S,12S,16R,25S,29R)-6,14,27-trimethyl-2,10,18,23-tetrakis(2,3,4,5,6-pentafluorophenyl)-6,14,27,30,31,32,33-heptazaoctacyclo[22.5.1.13,9.111,17.119,22.04,8.012,16.025,29]tritriaconta-1(30),2,9(33),10,17,19,21,23-octaene
SMILESCN1C[C@@H]2c3nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4[nH]c(c(-c5c(F)c(F)c(F)c(F)c5F)c5ccc([nH]5)c(-c5c(F)c(F)c(F)c(F)c5F)c5nc(c3-c3c(F)c(F)c(F)c(F)c3F)[C@H]3CN(C)C[C@@H]53)[C@H]3CN(C)C[C@@H]43)[C@@H]2C1
InChIInChI=1S/C53H31F20N7/c1-78-6-12-14(8-78)50-26(24-32(58)40(66)46(72)41(67)33(24)59)52-16-10-80(3)11-17(16)53(77-52)27(25-34(60)42(68)47(73)43(69)35(25)61)51-15-9-79(2)7-13(15)49(76-51)21(23-30(56)38(64)45(71)39(65)31(23)57)19-5-4-18(74-19)20(48(12)75-50)22-28(54)36(62)44(70)37(63)29(22)55/h4-5,12-17,74-75H,6-11H2,1-3H3/b48-20-,49-21+,50-26+,53-27-/t12-,13+,14+,15-,16+,17-/m0/s1
InChIKeyTZPCEZGHMHBAGO-LTKPFFFHSA-N
XLogP12.93
TPSA67.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001145.84
LogP ≤ 512.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4R,8S,12S,16R,25S,29R)-6,14,27-trimethyl-2,10,18,23-tetrakis(2,3,4,5,6-pentafluorophenyl)-6,14,27,30,31,32,33-heptazaoctacyclo[22.5.1.13,9.111,17.119,22.04,8.012,16.025,29]tritriaconta-1(30),2,9(33),10,17,19,21,23-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,8S,12S,16R,25S,29R)-6,14,27-trimethyl-2,10,18,23-tetrakis(2,3,4,5,6-pentafluorophenyl)-6,14,27,30,31,32,33-heptazaoctacyclo[22.5.1.13,9.111,17.119,22.04,8.012,16.025,29]tritriaconta-1(30),2,9(33),10,17,19,21,23-octaene?
The IUPAC name of (4R,8S,12S,16R,25S,29R)-6,14,27-trimethyl-2,10,18,23-tetrakis(2,3,4,5,6-pentafluorophenyl)-6,14,27,30,31,32,33-heptazaoctacyclo[22.5.1.13,9.111,17.119,22.04,8.012,16.025,29]tritriaconta-1(30),2,9(33),10,17,19,21,23-octaene (CID 135495051) is (4R,8S,12S,16R,25S,29R)-6,14,27-trimethyl-2,10,18,23-tetrakis(2,3,4,5,6-pentafluorophenyl)-6,14,27,30,31,32,33-heptazaoctacyclo[22.5.1.13,9.111,17.119,22.04,8.012,16.025,29]tritriaconta-1(30),2,9(33),10,17,19,21,23-octaene.
What is the SMILES notation for (4R,8S,12S,16R,25S,29R)-6,14,27-trimethyl-2,10,18,23-tetrakis(2,3,4,5,6-pentafluorophenyl)-6,14,27,30,31,32,33-heptazaoctacyclo[22.5.1.13,9.111,17.119,22.04,8.012,16.025,29]tritriaconta-1(30),2,9(33),10,17,19,21,23-octaene?
The canonical SMILES for (4R,8S,12S,16R,25S,29R)-6,14,27-trimethyl-2,10,18,23-tetrakis(2,3,4,5,6-pentafluorophenyl)-6,14,27,30,31,32,33-heptazaoctacyclo[22.5.1.13,9.111,17.119,22.04,8.012,16.025,29]tritriaconta-1(30),2,9(33),10,17,19,21,23-octaene is CN1C[C@@H]2c3nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4[nH]c(c(-c5c(F)c(F)c(F)c(F)c5F)c5ccc([nH]5)c(-c5c(F)c(F)c(F)c(F)c5F)c5nc(c3-c3c(F)c(F)c(F)c(F)c3F)[C@H]3CN(C)C[C@@H]53)[C@H]3CN(C)C[C@@H]43)[C@@H]2C1.
What is the InChIKey of (4R,8S,12S,16R,25S,29R)-6,14,27-trimethyl-2,10,18,23-tetrakis(2,3,4,5,6-pentafluorophenyl)-6,14,27,30,31,32,33-heptazaoctacyclo[22.5.1.13,9.111,17.119,22.04,8.012,16.025,29]tritriaconta-1(30),2,9(33),10,17,19,21,23-octaene?
The InChIKey is TZPCEZGHMHBAGO-LTKPFFFHSA-N. The full InChI is InChI=1S/C53H31F20N7/c1-78-6-12-14(8-78)50-26(24-32(58)40(66)46(72)41(67)33(24)59)52-16-10-80(3)11-17(16)53(77-52)27(25-34(60)42(68)47(73)43(69)35(25)61)51-15-9-79(2)7-13(15)49(76-51)21(23-30(56)38(64)45(71)39(65)31(23)57)19-5-4-18(74-19)20(48(12)75-50)22-28(54)36(62)44(70)37(63)29(22)55/h4-5,12-17,74-75H,6-11H2,1-3H3/b48-20-,49-21+,50-26+,53-27-/t12-,13+,14+,15-,16+,17-/m0/s1.
What are the key properties of (4R,8S,12S,16R,25S,29R)-6,14,27-trimethyl-2,10,18,23-tetrakis(2,3,4,5,6-pentafluorophenyl)-6,14,27,30,31,32,33-heptazaoctacyclo[22.5.1.13,9.111,17.119,22.04,8.012,16.025,29]tritriaconta-1(30),2,9(33),10,17,19,21,23-octaene?
(4R,8S,12S,16R,25S,29R)-6,14,27-trimethyl-2,10,18,23-tetrakis(2,3,4,5,6-pentafluorophenyl)-6,14,27,30,31,32,33-heptazaoctacyclo[22.5.1.13,9.111,17.119,22.04,8.012,16.025,29]tritriaconta-1(30),2,9(33),10,17,19,21,23-octaene has a molecular weight of 1145.84 g/mol, XLogP of 12.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,8S,12S,16R,25S,29R)-6,14,27-trimethyl-2,10,18,23-tetrakis(2,3,4,5,6-pentafluorophenyl)-6,14,27,30,31,32,33-heptazaoctacyclo[22.5.1.13,9.111,17.119,22.04,8.012,16.025,29]tritriaconta-1(30),2,9(33),10,17,19,21,23-octaene is sourced from PubChem (CID 135495051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).