2,4-bis(4-tert-butylphenyl)-6-[6-(7-fluoro-1,1,2,2-tetramethyl-3H-inden-5-yl)-3-pyridinyl]-1,3,5-triazine

C41H45FN4 — CID 138461049

IUPAC2,4-bis(4-tert-butylphenyl)-6-[6-(7-fluoro-1,1,2,2-tetramethyl-3H-inden-5-yl)-3-pyridinyl]-1,3,5-triazine
SMILESCC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4cc(F)c5c(c4)CC(C)(C)C5(C)C)nc3)n2)cc1
InChIInChI=1S/C41H45FN4/c1-38(2,3)30-16-11-25(12-17-30)35-44-36(26-13-18-31(19-14-26)39(4,5)6)46-37(45-35)27-15-20-33(43-24-27)28-21-29-23-40(7,8)41(9,10)34(29)32(42)22-28/h11-22,24H,23H2,1-10H3
InChIKeyYUBZWVFVVQNSJJ-UHFFFAOYSA-N
MW612.84 g/mol
LogP10.53
Rot. Bonds4

About 2,4-bis(4-tert-butylphenyl)-6-[6-(7-fluoro-1,1,2,2-tetramethyl-3H-inden-5-yl)-3-pyridinyl]-1,3,5-triazine

2,4-bis(4-tert-butylphenyl)-6-[6-(7-fluoro-1,1,2,2-tetramethyl-3H-inden-5-yl)-3-pyridinyl]-1,3,5-triazine (PubChem CID 138461049) has the molecular formula C41H45FN4 and a molecular weight of 612.84 g/mol. Its IUPAC name is 2,4-bis(4-tert-butylphenyl)-6-[6-(7-fluoro-1,1,2,2-tetramethyl-3H-inden-5-yl)-3-pyridinyl]-1,3,5-triazine.

Molecular Properties

Compound Name2,4-bis(4-tert-butylphenyl)-6-[6-(7-fluoro-1,1,2,2-tetramethyl-3H-inden-5-yl)-3-pyridinyl]-1,3,5-triazine
PubChem CID138461049
Molecular FormulaC41H45FN4
Molecular Weight612.84 g/mol
Exact Mass612.36
IUPAC Name2,4-bis(4-tert-butylphenyl)-6-[6-(7-fluoro-1,1,2,2-tetramethyl-3H-inden-5-yl)-3-pyridinyl]-1,3,5-triazine
SMILESCC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4cc(F)c5c(c4)CC(C)(C)C5(C)C)nc3)n2)cc1
InChIInChI=1S/C41H45FN4/c1-38(2,3)30-16-11-25(12-17-30)35-44-36(26-13-18-31(19-14-26)39(4,5)6)46-37(45-35)27-15-20-33(43-24-27)28-21-29-23-40(7,8)41(9,10)34(29)32(42)22-28/h11-22,24H,23H2,1-10H3
InChIKeyYUBZWVFVVQNSJJ-UHFFFAOYSA-N
XLogP10.53
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.84
LogP ≤ 510.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(4-tert-butylphenyl)-6-[6-(7-fluoro-1,1,2,2-tetramethyl-3H-inden-5-yl)-3-pyridinyl]-1,3,5-triazine?
The IUPAC name of 2,4-bis(4-tert-butylphenyl)-6-[6-(7-fluoro-1,1,2,2-tetramethyl-3H-inden-5-yl)-3-pyridinyl]-1,3,5-triazine (CID 138461049) is 2,4-bis(4-tert-butylphenyl)-6-[6-(7-fluoro-1,1,2,2-tetramethyl-3H-inden-5-yl)-3-pyridinyl]-1,3,5-triazine.
What is the SMILES notation for 2,4-bis(4-tert-butylphenyl)-6-[6-(7-fluoro-1,1,2,2-tetramethyl-3H-inden-5-yl)-3-pyridinyl]-1,3,5-triazine?
The canonical SMILES for 2,4-bis(4-tert-butylphenyl)-6-[6-(7-fluoro-1,1,2,2-tetramethyl-3H-inden-5-yl)-3-pyridinyl]-1,3,5-triazine is CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4cc(F)c5c(c4)CC(C)(C)C5(C)C)nc3)n2)cc1.
What is the InChIKey of 2,4-bis(4-tert-butylphenyl)-6-[6-(7-fluoro-1,1,2,2-tetramethyl-3H-inden-5-yl)-3-pyridinyl]-1,3,5-triazine?
The InChIKey is YUBZWVFVVQNSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45FN4/c1-38(2,3)30-16-11-25(12-17-30)35-44-36(26-13-18-31(19-14-26)39(4,5)6)46-37(45-35)27-15-20-33(43-24-27)28-21-29-23-40(7,8)41(9,10)34(29)32(42)22-28/h11-22,24H,23H2,1-10H3.
What are the key properties of 2,4-bis(4-tert-butylphenyl)-6-[6-(7-fluoro-1,1,2,2-tetramethyl-3H-inden-5-yl)-3-pyridinyl]-1,3,5-triazine?
2,4-bis(4-tert-butylphenyl)-6-[6-(7-fluoro-1,1,2,2-tetramethyl-3H-inden-5-yl)-3-pyridinyl]-1,3,5-triazine has a molecular weight of 612.84 g/mol, XLogP of 10.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(4-tert-butylphenyl)-6-[6-(7-fluoro-1,1,2,2-tetramethyl-3H-inden-5-yl)-3-pyridinyl]-1,3,5-triazine is sourced from PubChem (CID 138461049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).