4-[5-fluoro-6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-3-pyridinyl]-N,N,6-triphenyl-1,3,5-triazin-2-amine

C37H28FN5 — CID 118857387

IUPAC4-[5-fluoro-6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-3-pyridinyl]-N,N,6-triphenyl-1,3,5-triazin-2-amine
SMILESFc1cc(-c2nc(-c3ccccc3)nc(N(c3ccccc3)c3ccccc3)n2)cnc1-c1ccc2c(c1)C1CCC2C1
InChIInChI=1S/C37H28FN5/c38-33-22-28(23-39-34(33)27-18-19-31-25-16-17-26(20-25)32(31)21-27)36-40-35(24-10-4-1-5-11-24)41-37(42-36)43(29-12-6-2-7-13-29)30-14-8-3-9-15-30/h1-15,18-19,21-23,25-26H,16-17,20H2
InChIKeyKTBUWFXBUVWBBV-UHFFFAOYSA-N
MW561.66 g/mol
LogP9.24
Rot. Bonds6

About 4-[5-fluoro-6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-3-pyridinyl]-N,N,6-triphenyl-1,3,5-triazin-2-amine

4-[5-fluoro-6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-3-pyridinyl]-N,N,6-triphenyl-1,3,5-triazin-2-amine (PubChem CID 118857387) has the molecular formula C37H28FN5 and a molecular weight of 561.66 g/mol. Its IUPAC name is 4-[5-fluoro-6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-3-pyridinyl]-N,N,6-triphenyl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[5-fluoro-6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-3-pyridinyl]-N,N,6-triphenyl-1,3,5-triazin-2-amine
PubChem CID118857387
Molecular FormulaC37H28FN5
Molecular Weight561.66 g/mol
Exact Mass561.23
IUPAC Name4-[5-fluoro-6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-3-pyridinyl]-N,N,6-triphenyl-1,3,5-triazin-2-amine
SMILESFc1cc(-c2nc(-c3ccccc3)nc(N(c3ccccc3)c3ccccc3)n2)cnc1-c1ccc2c(c1)C1CCC2C1
InChIInChI=1S/C37H28FN5/c38-33-22-28(23-39-34(33)27-18-19-31-25-16-17-26(20-25)32(31)21-27)36-40-35(24-10-4-1-5-11-24)41-37(42-36)43(29-12-6-2-7-13-29)30-14-8-3-9-15-30/h1-15,18-19,21-23,25-26H,16-17,20H2
InChIKeyKTBUWFXBUVWBBV-UHFFFAOYSA-N
XLogP9.24
TPSA54.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.66
LogP ≤ 59.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[5-fluoro-6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-3-pyridinyl]-N,N,6-triphenyl-1,3,5-triazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-fluoro-6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-3-pyridinyl]-N,N,6-triphenyl-1,3,5-triazin-2-amine?
The IUPAC name of 4-[5-fluoro-6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-3-pyridinyl]-N,N,6-triphenyl-1,3,5-triazin-2-amine (CID 118857387) is 4-[5-fluoro-6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-3-pyridinyl]-N,N,6-triphenyl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[5-fluoro-6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-3-pyridinyl]-N,N,6-triphenyl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[5-fluoro-6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-3-pyridinyl]-N,N,6-triphenyl-1,3,5-triazin-2-amine is Fc1cc(-c2nc(-c3ccccc3)nc(N(c3ccccc3)c3ccccc3)n2)cnc1-c1ccc2c(c1)C1CCC2C1.
What is the InChIKey of 4-[5-fluoro-6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-3-pyridinyl]-N,N,6-triphenyl-1,3,5-triazin-2-amine?
The InChIKey is KTBUWFXBUVWBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28FN5/c38-33-22-28(23-39-34(33)27-18-19-31-25-16-17-26(20-25)32(31)21-27)36-40-35(24-10-4-1-5-11-24)41-37(42-36)43(29-12-6-2-7-13-29)30-14-8-3-9-15-30/h1-15,18-19,21-23,25-26H,16-17,20H2.
What are the key properties of 4-[5-fluoro-6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-3-pyridinyl]-N,N,6-triphenyl-1,3,5-triazin-2-amine?
4-[5-fluoro-6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-3-pyridinyl]-N,N,6-triphenyl-1,3,5-triazin-2-amine has a molecular weight of 561.66 g/mol, XLogP of 9.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-fluoro-6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-3-pyridinyl]-N,N,6-triphenyl-1,3,5-triazin-2-amine is sourced from PubChem (CID 118857387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).