7,18-bis(4-bromo-2-fluorophenyl)-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

C34H14Br2F2N4 — CID 51032438

IUPAC7,18-bis(4-bromo-2-fluorophenyl)-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
SMILESFc1cc(Br)ccc1-c1nc2ccc3c4ccc5nc(-c6ccc(Br)cc6F)nc6ccc(c7ccc(n1)c2c37)c4c56
InChIInChI=1S/C34H14Br2F2N4/c35-15-1-3-21(23(37)13-15)33-39-25-9-5-17-19-7-11-27-32-28(42-34(41-27)22-4-2-16(36)14-24(22)38)12-8-20(30(19)32)18-6-10-26(40-33)31(25)29(17)18/h1-14H
InChIKeyDYUZAZBHNTVIPJ-UHFFFAOYSA-N
MW676.32 g/mol
LogP10.20
Rot. Bonds2

About 7,18-bis(4-bromo-2-fluorophenyl)-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-fluorophenyl)-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 51032438) has the molecular formula C34H14Br2F2N4 and a molecular weight of 676.32 g/mol. Its IUPAC name is 7,18-bis(4-bromo-2-fluorophenyl)-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-fluorophenyl)-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 CID51032438
Molecular FormulaC34H14Br2F2N4
Molecular Weight676.32 g/mol
Exact Mass673.96
IUPAC Name7,18-bis(4-bromo-2-fluorophenyl)-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
SMILESFc1cc(Br)ccc1-c1nc2ccc3c4ccc5nc(-c6ccc(Br)cc6F)nc6ccc(c7ccc(n1)c2c37)c4c56
InChIInChI=1S/C34H14Br2F2N4/c35-15-1-3-21(23(37)13-15)33-39-25-9-5-17-19-7-11-27-32-28(42-34(41-27)22-4-2-16(36)14-24(22)38)12-8-20(30(19)32)18-6-10-26(40-33)31(25)29(17)18/h1-14H
InChIKeyDYUZAZBHNTVIPJ-UHFFFAOYSA-N
XLogP10.20
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.32
LogP ≤ 510.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_A(25)', '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-fluorophenyl)-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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Related Compounds

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CID 51032294
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
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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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
CID 139091739

Frequently Asked Questions

What is the IUPAC name of 7,18-bis(4-bromo-2-fluorophenyl)-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-fluorophenyl)-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 51032438) is 7,18-bis(4-bromo-2-fluorophenyl)-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-fluorophenyl)-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-fluorophenyl)-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 Fc1cc(Br)ccc1-c1nc2ccc3c4ccc5nc(-c6ccc(Br)cc6F)nc6ccc(c7ccc(n1)c2c37)c4c56.
What is the InChIKey of 7,18-bis(4-bromo-2-fluorophenyl)-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 DYUZAZBHNTVIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H14Br2F2N4/c35-15-1-3-21(23(37)13-15)33-39-25-9-5-17-19-7-11-27-32-28(42-34(41-27)22-4-2-16(36)14-24(22)38)12-8-20(30(19)32)18-6-10-26(40-33)31(25)29(17)18/h1-14H.
What are the key properties of 7,18-bis(4-bromo-2-fluorophenyl)-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-fluorophenyl)-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 676.32 g/mol, XLogP of 10.20, 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-fluorophenyl)-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 51032438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).