2,4-bis(9,9-dimethylfluoren-2-yl)-6-[5-(fluoromethyl)-6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-3-pyridinyl]-1,3,5-triazine

C50H41FN4 — CID 118857404

IUPAC2,4-bis(9,9-dimethylfluoren-2-yl)-6-[5-(fluoromethyl)-6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-3-pyridinyl]-1,3,5-triazine
SMILESCC1(C)c2ccccc2-c2ccc(-c3nc(-c4cnc(-c5ccc6c(c5)C5CCC6C5)c(CF)c4)nc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)n3)cc21
InChIInChI=1S/C50H41FN4/c1-49(2)41-11-7-5-9-36(41)38-19-16-31(24-43(38)49)46-53-47(32-17-20-39-37-10-6-8-12-42(37)50(3,4)44(39)25-32)55-48(54-46)34-22-33(26-51)45(52-27-34)30-15-18-35-28-13-14-29(21-28)40(35)23-30/h5-12,15-20,22-25,27-29H,13-14,21,26H2,1-4H3
InChIKeyUAENRWVEBQFYSI-UHFFFAOYSA-N
MW716.90 g/mol
LogP12.38
Rot. Bonds5

About 2,4-bis(9,9-dimethylfluoren-2-yl)-6-[5-(fluoromethyl)-6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-3-pyridinyl]-1,3,5-triazine

2,4-bis(9,9-dimethylfluoren-2-yl)-6-[5-(fluoromethyl)-6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-3-pyridinyl]-1,3,5-triazine (PubChem CID 118857404) has the molecular formula C50H41FN4 and a molecular weight of 716.90 g/mol. Its IUPAC name is 2,4-bis(9,9-dimethylfluoren-2-yl)-6-[5-(fluoromethyl)-6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-3-pyridinyl]-1,3,5-triazine.

Molecular Properties

Compound Name2,4-bis(9,9-dimethylfluoren-2-yl)-6-[5-(fluoromethyl)-6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-3-pyridinyl]-1,3,5-triazine
PubChem CID118857404
Molecular FormulaC50H41FN4
Molecular Weight716.90 g/mol
Exact Mass716.33
IUPAC Name2,4-bis(9,9-dimethylfluoren-2-yl)-6-[5-(fluoromethyl)-6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-3-pyridinyl]-1,3,5-triazine
SMILESCC1(C)c2ccccc2-c2ccc(-c3nc(-c4cnc(-c5ccc6c(c5)C5CCC6C5)c(CF)c4)nc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)n3)cc21
InChIInChI=1S/C50H41FN4/c1-49(2)41-11-7-5-9-36(41)38-19-16-31(24-43(38)49)46-53-47(32-17-20-39-37-10-6-8-12-42(37)50(3,4)44(39)25-32)55-48(54-46)34-22-33(26-51)45(52-27-34)30-15-18-35-28-13-14-29(21-28)40(35)23-30/h5-12,15-20,22-25,27-29H,13-14,21,26H2,1-4H3
InChIKeyUAENRWVEBQFYSI-UHFFFAOYSA-N
XLogP12.38
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.90
LogP ≤ 512.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,4-bis(9,9-dimethylfluoren-2-yl)-6-[5-(fluoromethyl)-6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-3-pyridinyl]-1,3,5-triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(9,9-dimethylfluoren-2-yl)-6-[5-(fluoromethyl)-6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-3-pyridinyl]-1,3,5-triazine?
The IUPAC name of 2,4-bis(9,9-dimethylfluoren-2-yl)-6-[5-(fluoromethyl)-6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-3-pyridinyl]-1,3,5-triazine (CID 118857404) is 2,4-bis(9,9-dimethylfluoren-2-yl)-6-[5-(fluoromethyl)-6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-3-pyridinyl]-1,3,5-triazine.
What is the SMILES notation for 2,4-bis(9,9-dimethylfluoren-2-yl)-6-[5-(fluoromethyl)-6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-3-pyridinyl]-1,3,5-triazine?
The canonical SMILES for 2,4-bis(9,9-dimethylfluoren-2-yl)-6-[5-(fluoromethyl)-6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-3-pyridinyl]-1,3,5-triazine is CC1(C)c2ccccc2-c2ccc(-c3nc(-c4cnc(-c5ccc6c(c5)C5CCC6C5)c(CF)c4)nc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)n3)cc21.
What is the InChIKey of 2,4-bis(9,9-dimethylfluoren-2-yl)-6-[5-(fluoromethyl)-6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-3-pyridinyl]-1,3,5-triazine?
The InChIKey is UAENRWVEBQFYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H41FN4/c1-49(2)41-11-7-5-9-36(41)38-19-16-31(24-43(38)49)46-53-47(32-17-20-39-37-10-6-8-12-42(37)50(3,4)44(39)25-32)55-48(54-46)34-22-33(26-51)45(52-27-34)30-15-18-35-28-13-14-29(21-28)40(35)23-30/h5-12,15-20,22-25,27-29H,13-14,21,26H2,1-4H3.
What are the key properties of 2,4-bis(9,9-dimethylfluoren-2-yl)-6-[5-(fluoromethyl)-6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-3-pyridinyl]-1,3,5-triazine?
2,4-bis(9,9-dimethylfluoren-2-yl)-6-[5-(fluoromethyl)-6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-3-pyridinyl]-1,3,5-triazine has a molecular weight of 716.90 g/mol, XLogP of 12.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(9,9-dimethylfluoren-2-yl)-6-[5-(fluoromethyl)-6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-3-pyridinyl]-1,3,5-triazine is sourced from PubChem (CID 118857404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).