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

C34H8F10N4 — CID 51032293

IUPAC7,18-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
SMILESFc1c(F)c(F)c(-c2nc3ccc4c5ccc6nc(-c7c(F)c(F)c(F)c(F)c7F)nc7ccc(c8ccc(n2)c3c48)c5c67)c(F)c1F
InChIInChI=1S/C34H8F10N4/c35-23-21(24(36)28(40)31(43)27(23)39)33-45-13-5-1-9-10-2-6-15-20-16(48-34(47-15)22-25(37)29(41)32(44)30(42)26(22)38)8-4-12(18(10)20)11-3-7-14(46-33)19(13)17(9)11/h1-8H
InChIKeyXEAPQJXUZADHCL-UHFFFAOYSA-N
MW662.45 g/mol
LogP9.79
Rot. Bonds2

About 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

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 (PubChem CID 51032293) has the molecular formula C34H8F10N4 and a molecular weight of 662.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7,18-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
PubChem CID51032293
Molecular FormulaC34H8F10N4
Molecular Weight662.45 g/mol
Exact Mass662.06
IUPAC Name7,18-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
SMILESFc1c(F)c(F)c(-c2nc3ccc4c5ccc6nc(-c7c(F)c(F)c(F)c(F)c7F)nc7ccc(c8ccc(n2)c3c48)c5c67)c(F)c1F
InChIInChI=1S/C34H8F10N4/c35-23-21(24(36)28(40)31(43)27(23)39)33-45-13-5-1-9-10-2-6-15-20-16(48-34(47-15)22-25(37)29(41)32(44)30(42)26(22)38)8-4-12(18(10)20)11-3-7-14(46-33)19(13)17(9)11/h1-8H
InChIKeyXEAPQJXUZADHCL-UHFFFAOYSA-N
XLogP9.79
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.45
LogP ≤ 59.79
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(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 with MolForge

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Related Compounds

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2,4-Diamino-5-[2-[2-naphthyl]ethyl]quinazoline
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CID 22643188
1,3-Diamino-8-methylbenzo(f)quinazoline
CID 283018
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CID 621415

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 51032293) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Fc1c(F)c(F)c(-c2nc3ccc4c5ccc6nc(-c7c(F)c(F)c(F)c(F)c7F)nc7ccc(c8ccc(n2)c3c48)c5c67)c(F)c1F.
What is the InChIKey of 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?
The InChIKey is XEAPQJXUZADHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H8F10N4/c35-23-21(24(36)28(40)31(43)27(23)39)33-45-13-5-1-9-10-2-6-15-20-16(48-34(47-15)22-25(37)29(41)32(44)30(42)26(22)38)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(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?
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 has a molecular weight of 662.45 g/mol, XLogP of 9.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 51032293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).