7,18-bis(2,6-difluorophenyl)-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

C34H14F4N4 — CID 51032294

IUPAC7,18-bis(2,6-difluorophenyl)-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
SMILESFc1cccc(F)c1-c1nc2ccc3c4ccc5nc(-c6c(F)cccc6F)nc6ccc(c7ccc(n1)c2c37)c4c56
InChIInChI=1S/C34H14F4N4/c35-19-3-1-4-20(36)29(19)33-39-23-11-7-15-17-9-13-25-32-26(42-34(41-25)30-21(37)5-2-6-22(30)38)14-10-18(28(17)32)16-8-12-24(40-33)31(23)27(15)16/h1-14H
InChIKeyDSDLGASFEDTMJE-UHFFFAOYSA-N
MW554.51 g/mol
LogP8.95
Rot. Bonds2

About 7,18-bis(2,6-difluorophenyl)-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(2,6-difluorophenyl)-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 51032294) has the molecular formula C34H14F4N4 and a molecular weight of 554.51 g/mol. Its IUPAC name is 7,18-bis(2,6-difluorophenyl)-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(2,6-difluorophenyl)-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 CID51032294
Molecular FormulaC34H14F4N4
Molecular Weight554.51 g/mol
Exact Mass554.12
IUPAC Name7,18-bis(2,6-difluorophenyl)-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
SMILESFc1cccc(F)c1-c1nc2ccc3c4ccc5nc(-c6c(F)cccc6F)nc6ccc(c7ccc(n1)c2c37)c4c56
InChIInChI=1S/C34H14F4N4/c35-19-3-1-4-20(36)29(19)33-39-23-11-7-15-17-9-13-25-32-26(42-34(41-25)30-21(37)5-2-6-22(30)38)14-10-18(28(17)32)16-8-12-24(40-33)31(23)27(15)16/h1-14H
InChIKeyDSDLGASFEDTMJE-UHFFFAOYSA-N
XLogP8.95
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.51
LogP ≤ 58.95
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(2,6-difluorophenyl)-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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6-Methyl-7-(2-propan-2-ylphenyl)quinazoline-2,4-diamine
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Frequently Asked Questions

What is the IUPAC name of 7,18-bis(2,6-difluorophenyl)-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(2,6-difluorophenyl)-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 51032294) is 7,18-bis(2,6-difluorophenyl)-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(2,6-difluorophenyl)-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(2,6-difluorophenyl)-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 Fc1cccc(F)c1-c1nc2ccc3c4ccc5nc(-c6c(F)cccc6F)nc6ccc(c7ccc(n1)c2c37)c4c56.
What is the InChIKey of 7,18-bis(2,6-difluorophenyl)-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 DSDLGASFEDTMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H14F4N4/c35-19-3-1-4-20(36)29(19)33-39-23-11-7-15-17-9-13-25-32-26(42-34(41-25)30-21(37)5-2-6-22(30)38)14-10-18(28(17)32)16-8-12-24(40-33)31(23)27(15)16/h1-14H.
What are the key properties of 7,18-bis(2,6-difluorophenyl)-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(2,6-difluorophenyl)-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 554.51 g/mol, XLogP of 8.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,18-bis(2,6-difluorophenyl)-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 51032294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).