7,17,27-trimethyl-2,12,22-tris(2,3,4,5,6-pentafluorophenyl)-7,17,27-triphenyl-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,5,8,10,12,14,16(34),18,20,22,24,26(32),28(31),29-pentadecaene

C69H39F15N6 — CID 139291288

IUPAC7,17,27-trimethyl-2,12,22-tris(2,3,4,5,6-pentafluorophenyl)-7,17,27-triphenyl-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,5,8,10,12,14,16(34),18,20,22,24,26(32),28(31),29-pentadecaene
SMILESCC1(c2ccccc2)C2=NC(=C(c3c(F)c(F)c(F)c(F)c3F)c3ccc([nH]3)C(C)(c3ccccc3)C3=NC(=C(c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)C(C)(c4ccccc4)c4ccc([nH]4)C(c4c(F)c(F)c(F)c(F)c4F)=C4C=CC1=N4)C=C3)C=C2
InChIInChI=1S/C69H39F15N6/c1-67(31-13-7-4-8-14-31)40-25-19-34(85-40)46(49-52(70)58(76)64(82)59(77)53(49)71)36-21-27-42(87-36)68(2,32-15-9-5-10-16-32)44-29-23-38(89-44)48(51-56(74)62(80)66(84)63(81)57(51)75)39-24-30-45(90-39)69(3,33-17-11-6-12-18-33)43-28-22-37(88-43)47(35-20-26-41(67)86-35)50-54(72)60(78)65(83)61(79)55(50)73/h4-30,85-86,89H,1-3H3
InChIKeyZDPXRHAHLGTJQL-UHFFFAOYSA-N
MW1237.08 g/mol
LogP17.40
Rot. Bonds6

About 7,17,27-trimethyl-2,12,22-tris(2,3,4,5,6-pentafluorophenyl)-7,17,27-triphenyl-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,5,8,10,12,14,16(34),18,20,22,24,26(32),28(31),29-pentadecaene

7,17,27-trimethyl-2,12,22-tris(2,3,4,5,6-pentafluorophenyl)-7,17,27-triphenyl-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,5,8,10,12,14,16(34),18,20,22,24,26(32),28(31),29-pentadecaene (PubChem CID 139291288) has the molecular formula C69H39F15N6 and a molecular weight of 1237.08 g/mol. Its IUPAC name is 7,17,27-trimethyl-2,12,22-tris(2,3,4,5,6-pentafluorophenyl)-7,17,27-triphenyl-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,5,8,10,12,14,16(34),18,20,22,24,26(32),28(31),29-pentadecaene.

Molecular Properties

Compound Name7,17,27-trimethyl-2,12,22-tris(2,3,4,5,6-pentafluorophenyl)-7,17,27-triphenyl-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,5,8,10,12,14,16(34),18,20,22,24,26(32),28(31),29-pentadecaene
PubChem CID139291288
Molecular FormulaC69H39F15N6
Molecular Weight1237.08 g/mol
Exact Mass1236.30
IUPAC Name7,17,27-trimethyl-2,12,22-tris(2,3,4,5,6-pentafluorophenyl)-7,17,27-triphenyl-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,5,8,10,12,14,16(34),18,20,22,24,26(32),28(31),29-pentadecaene
SMILESCC1(c2ccccc2)C2=NC(=C(c3c(F)c(F)c(F)c(F)c3F)c3ccc([nH]3)C(C)(c3ccccc3)C3=NC(=C(c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)C(C)(c4ccccc4)c4ccc([nH]4)C(c4c(F)c(F)c(F)c(F)c4F)=C4C=CC1=N4)C=C3)C=C2
InChIInChI=1S/C69H39F15N6/c1-67(31-13-7-4-8-14-31)40-25-19-34(85-40)46(49-52(70)58(76)64(82)59(77)53(49)71)36-21-27-42(87-36)68(2,32-15-9-5-10-16-32)44-29-23-38(89-44)48(51-56(74)62(80)66(84)63(81)57(51)75)39-24-30-45(90-39)69(3,33-17-11-6-12-18-33)43-28-22-37(88-43)47(35-20-26-41(67)86-35)50-54(72)60(78)65(83)61(79)55(50)73/h4-30,85-86,89H,1-3H3
InChIKeyZDPXRHAHLGTJQL-UHFFFAOYSA-N
XLogP17.40
TPSA84.45 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001237.08
LogP ≤ 517.40
H-Bond Donors ≤ 53
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 7,17,27-trimethyl-2,12,22-tris(2,3,4,5,6-pentafluorophenyl)-7,17,27-triphenyl-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,5,8,10,12,14,16(34),18,20,22,24,26(32),28(31),29-pentadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,17,27-trimethyl-2,12,22-tris(2,3,4,5,6-pentafluorophenyl)-7,17,27-triphenyl-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,5,8,10,12,14,16(34),18,20,22,24,26(32),28(31),29-pentadecaene?
The IUPAC name of 7,17,27-trimethyl-2,12,22-tris(2,3,4,5,6-pentafluorophenyl)-7,17,27-triphenyl-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,5,8,10,12,14,16(34),18,20,22,24,26(32),28(31),29-pentadecaene (CID 139291288) is 7,17,27-trimethyl-2,12,22-tris(2,3,4,5,6-pentafluorophenyl)-7,17,27-triphenyl-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,5,8,10,12,14,16(34),18,20,22,24,26(32),28(31),29-pentadecaene.
What is the SMILES notation for 7,17,27-trimethyl-2,12,22-tris(2,3,4,5,6-pentafluorophenyl)-7,17,27-triphenyl-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,5,8,10,12,14,16(34),18,20,22,24,26(32),28(31),29-pentadecaene?
The canonical SMILES for 7,17,27-trimethyl-2,12,22-tris(2,3,4,5,6-pentafluorophenyl)-7,17,27-triphenyl-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,5,8,10,12,14,16(34),18,20,22,24,26(32),28(31),29-pentadecaene is CC1(c2ccccc2)C2=NC(=C(c3c(F)c(F)c(F)c(F)c3F)c3ccc([nH]3)C(C)(c3ccccc3)C3=NC(=C(c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)C(C)(c4ccccc4)c4ccc([nH]4)C(c4c(F)c(F)c(F)c(F)c4F)=C4C=CC1=N4)C=C3)C=C2.
What is the InChIKey of 7,17,27-trimethyl-2,12,22-tris(2,3,4,5,6-pentafluorophenyl)-7,17,27-triphenyl-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,5,8,10,12,14,16(34),18,20,22,24,26(32),28(31),29-pentadecaene?
The InChIKey is ZDPXRHAHLGTJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H39F15N6/c1-67(31-13-7-4-8-14-31)40-25-19-34(85-40)46(49-52(70)58(76)64(82)59(77)53(49)71)36-21-27-42(87-36)68(2,32-15-9-5-10-16-32)44-29-23-38(89-44)48(51-56(74)62(80)66(84)63(81)57(51)75)39-24-30-45(90-39)69(3,33-17-11-6-12-18-33)43-28-22-37(88-43)47(35-20-26-41(67)86-35)50-54(72)60(78)65(83)61(79)55(50)73/h4-30,85-86,89H,1-3H3.
What are the key properties of 7,17,27-trimethyl-2,12,22-tris(2,3,4,5,6-pentafluorophenyl)-7,17,27-triphenyl-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,5,8,10,12,14,16(34),18,20,22,24,26(32),28(31),29-pentadecaene?
7,17,27-trimethyl-2,12,22-tris(2,3,4,5,6-pentafluorophenyl)-7,17,27-triphenyl-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,5,8,10,12,14,16(34),18,20,22,24,26(32),28(31),29-pentadecaene has a molecular weight of 1237.08 g/mol, XLogP of 17.40, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,17,27-trimethyl-2,12,22-tris(2,3,4,5,6-pentafluorophenyl)-7,17,27-triphenyl-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,5,8,10,12,14,16(34),18,20,22,24,26(32),28(31),29-pentadecaene is sourced from PubChem (CID 139291288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).