5,7,27,29-tetrafluoro-10-methyl-2-[2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)pyridin-1-ium-1-yl]-10,32-diazoniaheptacyclo[20.9.2.29,12.115,19.03,8.025,32.026,31]hexatriaconta-3(8),4,6,9,11,15(34),16,18,22(33),23,25(32),26(31),27,29,35-pentadecaene

C49H39F4N6+3 — CID 123366473

IUPAC5,7,27,29-tetrafluoro-10-methyl-2-[2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)pyridin-1-ium-1-yl]-10,32-diazoniaheptacyclo[20.9.2.29,12.115,19.03,8.025,32.026,31]hexatriaconta-3(8),4,6,9,11,15(34),16,18,22(33),23,25(32),26(31),27,29,35-pentadecaene
SMILESCn1nc(-c2ccccc2)nc1-c1cccc[n+]1C1c2cc(F)cc(F)c2-c2ccc(c[n+]2C)CCc2cccc(c2)CCc2ccc3[n+](c2)C1c1cc(F)cc(F)c1-3
InChIInChI=1S/C49H39F4N6/c1-56-28-32-16-14-30-9-8-10-31(23-30)15-17-33-19-21-42-45-38(25-36(51)27-40(45)53)47(59(42)29-33)46(37-24-35(50)26-39(52)44(37)41(56)20-18-32)58-22-7-6-13-43(58)49-54-48(55-57(49)2)34-11-4-3-5-12-34/h3-13,18-29,46-47H,14-17H2,1-2H3/q+3
InChIKeyRDQGJNLDEASKSK-UHFFFAOYSA-N
MW787.89 g/mol
LogP8.52
Rot. Bonds3

About 5,7,27,29-tetrafluoro-10-methyl-2-[2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)pyridin-1-ium-1-yl]-10,32-diazoniaheptacyclo[20.9.2.29,12.115,19.03,8.025,32.026,31]hexatriaconta-3(8),4,6,9,11,15(34),16,18,22(33),23,25(32),26(31),27,29,35-pentadecaene

5,7,27,29-tetrafluoro-10-methyl-2-[2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)pyridin-1-ium-1-yl]-10,32-diazoniaheptacyclo[20.9.2.29,12.115,19.03,8.025,32.026,31]hexatriaconta-3(8),4,6,9,11,15(34),16,18,22(33),23,25(32),26(31),27,29,35-pentadecaene (PubChem CID 123366473) has the molecular formula C49H39F4N6+3 and a molecular weight of 787.89 g/mol. Its IUPAC name is 5,7,27,29-tetrafluoro-10-methyl-2-[2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)pyridin-1-ium-1-yl]-10,32-diazoniaheptacyclo[20.9.2.29,12.115,19.03,8.025,32.026,31]hexatriaconta-3(8),4,6,9,11,15(34),16,18,22(33),23,25(32),26(31),27,29,35-pentadecaene.

Molecular Properties

Compound Name5,7,27,29-tetrafluoro-10-methyl-2-[2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)pyridin-1-ium-1-yl]-10,32-diazoniaheptacyclo[20.9.2.29,12.115,19.03,8.025,32.026,31]hexatriaconta-3(8),4,6,9,11,15(34),16,18,22(33),23,25(32),26(31),27,29,35-pentadecaene
PubChem CID123366473
Molecular FormulaC49H39F4N6+3
Molecular Weight787.89 g/mol
Exact Mass787.32
IUPAC Name5,7,27,29-tetrafluoro-10-methyl-2-[2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)pyridin-1-ium-1-yl]-10,32-diazoniaheptacyclo[20.9.2.29,12.115,19.03,8.025,32.026,31]hexatriaconta-3(8),4,6,9,11,15(34),16,18,22(33),23,25(32),26(31),27,29,35-pentadecaene
SMILESCn1nc(-c2ccccc2)nc1-c1cccc[n+]1C1c2cc(F)cc(F)c2-c2ccc(c[n+]2C)CCc2cccc(c2)CCc2ccc3[n+](c2)C1c1cc(F)cc(F)c1-3
InChIInChI=1S/C49H39F4N6/c1-56-28-32-16-14-30-9-8-10-31(23-30)15-17-33-19-21-42-45-38(25-36(51)27-40(45)53)47(59(42)29-33)46(37-24-35(50)26-39(52)44(37)41(56)20-18-32)58-22-7-6-13-43(58)49-54-48(55-57(49)2)34-11-4-3-5-12-34/h3-13,18-29,46-47H,14-17H2,1-2H3/q+3
InChIKeyRDQGJNLDEASKSK-UHFFFAOYSA-N
XLogP8.52
TPSA42.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.89
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5,7,27,29-tetrafluoro-10-methyl-2-[2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)pyridin-1-ium-1-yl]-10,32-diazoniaheptacyclo[20.9.2.29,12.115,19.03,8.025,32.026,31]hexatriaconta-3(8),4,6,9,11,15(34),16,18,22(33),23,25(32),26(31),27,29,35-pentadecaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5,7,27,29-tetrafluoro-10-methyl-2-[2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)pyridin-1-ium-1-yl]-10,32-diazoniaheptacyclo[20.9.2.29,12.115,19.03,8.025,32.026,31]hexatriaconta-3(8),4,6,9,11,15(34),16,18,22(33),23,25(32),26(31),27,29,35-pentadecaene?
The IUPAC name of 5,7,27,29-tetrafluoro-10-methyl-2-[2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)pyridin-1-ium-1-yl]-10,32-diazoniaheptacyclo[20.9.2.29,12.115,19.03,8.025,32.026,31]hexatriaconta-3(8),4,6,9,11,15(34),16,18,22(33),23,25(32),26(31),27,29,35-pentadecaene (CID 123366473) is 5,7,27,29-tetrafluoro-10-methyl-2-[2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)pyridin-1-ium-1-yl]-10,32-diazoniaheptacyclo[20.9.2.29,12.115,19.03,8.025,32.026,31]hexatriaconta-3(8),4,6,9,11,15(34),16,18,22(33),23,25(32),26(31),27,29,35-pentadecaene.
What is the SMILES notation for 5,7,27,29-tetrafluoro-10-methyl-2-[2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)pyridin-1-ium-1-yl]-10,32-diazoniaheptacyclo[20.9.2.29,12.115,19.03,8.025,32.026,31]hexatriaconta-3(8),4,6,9,11,15(34),16,18,22(33),23,25(32),26(31),27,29,35-pentadecaene?
The canonical SMILES for 5,7,27,29-tetrafluoro-10-methyl-2-[2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)pyridin-1-ium-1-yl]-10,32-diazoniaheptacyclo[20.9.2.29,12.115,19.03,8.025,32.026,31]hexatriaconta-3(8),4,6,9,11,15(34),16,18,22(33),23,25(32),26(31),27,29,35-pentadecaene is Cn1nc(-c2ccccc2)nc1-c1cccc[n+]1C1c2cc(F)cc(F)c2-c2ccc(c[n+]2C)CCc2cccc(c2)CCc2ccc3[n+](c2)C1c1cc(F)cc(F)c1-3.
What is the InChIKey of 5,7,27,29-tetrafluoro-10-methyl-2-[2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)pyridin-1-ium-1-yl]-10,32-diazoniaheptacyclo[20.9.2.29,12.115,19.03,8.025,32.026,31]hexatriaconta-3(8),4,6,9,11,15(34),16,18,22(33),23,25(32),26(31),27,29,35-pentadecaene?
The InChIKey is RDQGJNLDEASKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H39F4N6/c1-56-28-32-16-14-30-9-8-10-31(23-30)15-17-33-19-21-42-45-38(25-36(51)27-40(45)53)47(59(42)29-33)46(37-24-35(50)26-39(52)44(37)41(56)20-18-32)58-22-7-6-13-43(58)49-54-48(55-57(49)2)34-11-4-3-5-12-34/h3-13,18-29,46-47H,14-17H2,1-2H3/q+3.
What are the key properties of 5,7,27,29-tetrafluoro-10-methyl-2-[2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)pyridin-1-ium-1-yl]-10,32-diazoniaheptacyclo[20.9.2.29,12.115,19.03,8.025,32.026,31]hexatriaconta-3(8),4,6,9,11,15(34),16,18,22(33),23,25(32),26(31),27,29,35-pentadecaene?
5,7,27,29-tetrafluoro-10-methyl-2-[2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)pyridin-1-ium-1-yl]-10,32-diazoniaheptacyclo[20.9.2.29,12.115,19.03,8.025,32.026,31]hexatriaconta-3(8),4,6,9,11,15(34),16,18,22(33),23,25(32),26(31),27,29,35-pentadecaene has a molecular weight of 787.89 g/mol, XLogP of 8.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,27,29-tetrafluoro-10-methyl-2-[2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)pyridin-1-ium-1-yl]-10,32-diazoniaheptacyclo[20.9.2.29,12.115,19.03,8.025,32.026,31]hexatriaconta-3(8),4,6,9,11,15(34),16,18,22(33),23,25(32),26(31),27,29,35-pentadecaene is sourced from PubChem (CID 123366473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).