7,18-bis(4-bromo-2,3,5,6-tetrafluorophenyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene

C34H8Br2F8N4 — CID 51032576

IUPAC7,18-bis(4-bromo-2,3,5,6-tetrafluorophenyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene
SMILESFc1c(F)c(-c2nc3ccc4c5ccc6nc(-c7c(F)c(F)c(Br)c(F)c7F)nc7ccc(c8ccc(n2)c3c48)c5c67)c(F)c(F)c1Br
InChIInChI=1S/C34H8Br2F8N4/c35-23-29(41)25(37)21(26(38)30(23)42)33-45-13-5-1-9-10-2-6-15-20-16(48-34(47-15)22-27(39)31(43)24(36)32(44)28(22)40)8-4-12(18(10)20)11-3-7-14(46-33)19(13)17(9)11/h1-8H
InChIKeyZSTUVFXSIGROIU-UHFFFAOYSA-N
MW784.26 g/mol
LogP11.03
Rot. Bonds2

About 7,18-bis(4-bromo-2,3,5,6-tetrafluorophenyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene

7,18-bis(4-bromo-2,3,5,6-tetrafluorophenyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene (PubChem CID 51032576) has the molecular formula C34H8Br2F8N4 and a molecular weight of 784.26 g/mol. Its IUPAC name is 7,18-bis(4-bromo-2,3,5,6-tetrafluorophenyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene.

Molecular Properties

Compound Name7,18-bis(4-bromo-2,3,5,6-tetrafluorophenyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene
PubChem CID51032576
Molecular FormulaC34H8Br2F8N4
Molecular Weight784.26 g/mol
Exact Mass781.90
IUPAC Name7,18-bis(4-bromo-2,3,5,6-tetrafluorophenyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene
SMILESFc1c(F)c(-c2nc3ccc4c5ccc6nc(-c7c(F)c(F)c(Br)c(F)c7F)nc7ccc(c8ccc(n2)c3c48)c5c67)c(F)c(F)c1Br
InChIInChI=1S/C34H8Br2F8N4/c35-23-29(41)25(37)21(26(38)30(23)42)33-45-13-5-1-9-10-2-6-15-20-16(48-34(47-15)22-27(39)31(43)24(36)32(44)28(22)40)8-4-12(18(10)20)11-3-7-14(46-33)19(13)17(9)11/h1-8H
InChIKeyZSTUVFXSIGROIU-UHFFFAOYSA-N
XLogP11.03
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.26
LogP ≤ 511.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 7,18-bis(4-bromo-2,3,5,6-tetrafluorophenyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene with MolForge

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7,18-Bis[2-(trifluoromethyl)phenyl]-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene
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7,18-Bis(2,3,4,5,6-pentafluorophenyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene
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CID 60202002
7,18-Bis(1,1,2,2,3,3,3-heptafluoropropyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene
CID 101567077
10,15,21,25-Tetrabromo-7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene
CID 122231340
7,18-Bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(trifluoromethyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene
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CID 139091739

Frequently Asked Questions

What is the IUPAC name of 7,18-bis(4-bromo-2,3,5,6-tetrafluorophenyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene?
The IUPAC name of 7,18-bis(4-bromo-2,3,5,6-tetrafluorophenyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene (CID 51032576) is 7,18-bis(4-bromo-2,3,5,6-tetrafluorophenyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene.
What is the SMILES notation for 7,18-bis(4-bromo-2,3,5,6-tetrafluorophenyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene?
The canonical SMILES for 7,18-bis(4-bromo-2,3,5,6-tetrafluorophenyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene is Fc1c(F)c(-c2nc3ccc4c5ccc6nc(-c7c(F)c(F)c(Br)c(F)c7F)nc7ccc(c8ccc(n2)c3c48)c5c67)c(F)c(F)c1Br.
What is the InChIKey of 7,18-bis(4-bromo-2,3,5,6-tetrafluorophenyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene?
The InChIKey is ZSTUVFXSIGROIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H8Br2F8N4/c35-23-29(41)25(37)21(26(38)30(23)42)33-45-13-5-1-9-10-2-6-15-20-16(48-34(47-15)22-27(39)31(43)24(36)32(44)28(22)40)8-4-12(18(10)20)11-3-7-14(46-33)19(13)17(9)11/h1-8H.
What are the key properties of 7,18-bis(4-bromo-2,3,5,6-tetrafluorophenyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene?
7,18-bis(4-bromo-2,3,5,6-tetrafluorophenyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene has a molecular weight of 784.26 g/mol, XLogP of 11.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,18-bis(4-bromo-2,3,5,6-tetrafluorophenyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene is sourced from PubChem (CID 51032576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).