3-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline;3-[3-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]isoquinoline;ethane

C58H52F2N8 — CID 144987688

IUPAC3-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline;3-[3-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]isoquinoline;ethane
SMILESCC.CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3cccc(-c4cc5ccccc5cn4)c3)n2)cc1.Fc1nc(F)nc(-c2cccc(-c3cc4ccccc4cn3)c2)n1
InChIInChI=1S/C38H36N4.C18H10F2N4.C2H6/c1-37(2,3)31-18-14-25(15-19-31)34-40-35(26-16-20-32(21-17-26)38(4,5)6)42-36(41-34)29-13-9-12-28(22-29)33-23-27-10-7-8-11-30(27)24-39-33;19-17-22-16(23-18(20)24-17)13-7-3-6-12(8-13)15-9-11-4-1-2-5-14(11)10-21-15;1-2/h7-24H,1-6H3;1-10H;1-2H3
InChIKeyFDNJKVWFHTUXHM-UHFFFAOYSA-N
MW899.11 g/mol
LogP14.74
Rot. Bonds6

About 3-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline;3-[3-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]isoquinoline;ethane

3-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline;3-[3-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]isoquinoline;ethane (PubChem CID 144987688) has the molecular formula C58H52F2N8 and a molecular weight of 899.11 g/mol. Its IUPAC name is 3-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline;3-[3-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]isoquinoline;ethane.

Molecular Properties

Compound Name3-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline;3-[3-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]isoquinoline;ethane
PubChem CID144987688
Molecular FormulaC58H52F2N8
Molecular Weight899.11 g/mol
Exact Mass898.43
IUPAC Name3-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline;3-[3-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]isoquinoline;ethane
SMILESCC.CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3cccc(-c4cc5ccccc5cn4)c3)n2)cc1.Fc1nc(F)nc(-c2cccc(-c3cc4ccccc4cn3)c2)n1
InChIInChI=1S/C38H36N4.C18H10F2N4.C2H6/c1-37(2,3)31-18-14-25(15-19-31)34-40-35(26-16-20-32(21-17-26)38(4,5)6)42-36(41-34)29-13-9-12-28(22-29)33-23-27-10-7-8-11-30(27)24-39-33;19-17-22-16(23-18(20)24-17)13-7-3-6-12(8-13)15-9-11-4-1-2-5-14(11)10-21-15;1-2/h7-24H,1-6H3;1-10H;1-2H3
InChIKeyFDNJKVWFHTUXHM-UHFFFAOYSA-N
XLogP14.74
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.11
LogP ≤ 514.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline;3-[3-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]isoquinoline;ethane with MolForge

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Related Compounds

3-[3-(4,6-ditert-butylpyrimidin-2-yl)phenyl]isoquinoline
CID 118642270
3-[3-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline
CID 140786454
4-(4-tert-butylphenyl)-14-phenyl-3,5,13,15,28,30-hexazahexacyclo[20.3.1.12,6.17,11.112,16.117,21]triaconta-1(25),2(30),3,5,7,9,11(29),12,14,16(28),17,19,21(27),22(26),23-pentadecaene
CID 134507698
3-[3-[4-[3-(3,5-diphenylphenyl)-5-phenylphenyl]-6-[3-phenyl-5-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]isoquinoline
CID 140786256
3-[3-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]phenyl]isoquinoline
CID 140786223
3-[3-(2-phenylpropan-2-yl)phenyl]isoquinoline
CID 162707825
3-[4-[2,6-bis(3-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 122427585
3-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-5-isoquinolin-3-ylphenyl]isoquinoline
CID 118582488
2,4-bis(4-tert-butylphenyl)-6-[4-[4-(5-phenyl-2-pyridinyl)phenyl]phenyl]-1,3,5-triazine
CID 67334150
3-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]isoquinoline
CID 118543537
3-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]isoquinoline
CID 118543541
3-(7-tert-butyl-9,9-dimethylfluoren-2-yl)isoquinoline
CID 59798576

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline;3-[3-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]isoquinoline;ethane?
The IUPAC name of 3-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline;3-[3-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]isoquinoline;ethane (CID 144987688) is 3-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline;3-[3-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]isoquinoline;ethane.
What is the SMILES notation for 3-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline;3-[3-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]isoquinoline;ethane?
The canonical SMILES for 3-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline;3-[3-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]isoquinoline;ethane is CC.CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3cccc(-c4cc5ccccc5cn4)c3)n2)cc1.Fc1nc(F)nc(-c2cccc(-c3cc4ccccc4cn3)c2)n1.
What is the InChIKey of 3-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline;3-[3-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]isoquinoline;ethane?
The InChIKey is FDNJKVWFHTUXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N4.C18H10F2N4.C2H6/c1-37(2,3)31-18-14-25(15-19-31)34-40-35(26-16-20-32(21-17-26)38(4,5)6)42-36(41-34)29-13-9-12-28(22-29)33-23-27-10-7-8-11-30(27)24-39-33;19-17-22-16(23-18(20)24-17)13-7-3-6-12(8-13)15-9-11-4-1-2-5-14(11)10-21-15;1-2/h7-24H,1-6H3;1-10H;1-2H3.
What are the key properties of 3-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline;3-[3-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]isoquinoline;ethane?
3-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline;3-[3-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]isoquinoline;ethane has a molecular weight of 899.11 g/mol, XLogP of 14.74, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline;3-[3-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]isoquinoline;ethane is sourced from PubChem (CID 144987688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).