2-[(E)-but-2-en-2-yl]-4-[3-(3,5-ditert-butylphenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-1,3,5-triazine

C48H46N6 — CID 164834086

IUPAC2-[(E)-but-2-en-2-yl]-4-[3-(3,5-ditert-butylphenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-1,3,5-triazine
SMILESC/C=C(\C)c1nc(-c2ccccc2)nc(-c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)n1
InChIInChI=1S/C48H46N6/c1-9-31(2)41-49-42(32-19-13-10-14-20-32)52-45(50-41)37-25-35(36-28-39(47(3,4)5)30-40(29-36)48(6,7)8)26-38(27-37)46-53-43(33-21-15-11-16-22-33)51-44(54-46)34-23-17-12-18-24-34/h9-30H,1-8H3/b31-9+
InChIKeyAJMXQIWHICGPKQ-LODFRUGASA-N
MW706.94 g/mol
LogP12.08
Rot. Bonds7

About 2-[(E)-but-2-en-2-yl]-4-[3-(3,5-ditert-butylphenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-1,3,5-triazine

2-[(E)-but-2-en-2-yl]-4-[3-(3,5-ditert-butylphenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-1,3,5-triazine (PubChem CID 164834086) has the molecular formula C48H46N6 and a molecular weight of 706.94 g/mol. Its IUPAC name is 2-[(E)-but-2-en-2-yl]-4-[3-(3,5-ditert-butylphenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[(E)-but-2-en-2-yl]-4-[3-(3,5-ditert-butylphenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-1,3,5-triazine
PubChem CID164834086
Molecular FormulaC48H46N6
Molecular Weight706.94 g/mol
Exact Mass706.38
IUPAC Name2-[(E)-but-2-en-2-yl]-4-[3-(3,5-ditert-butylphenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-1,3,5-triazine
SMILESC/C=C(\C)c1nc(-c2ccccc2)nc(-c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)n1
InChIInChI=1S/C48H46N6/c1-9-31(2)41-49-42(32-19-13-10-14-20-32)52-45(50-41)37-25-35(36-28-39(47(3,4)5)30-40(29-36)48(6,7)8)26-38(27-37)46-53-43(33-21-15-11-16-22-33)51-44(54-46)34-23-17-12-18-24-34/h9-30H,1-8H3/b31-9+
InChIKeyAJMXQIWHICGPKQ-LODFRUGASA-N
XLogP12.08
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.94
LogP ≤ 512.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(E)-but-2-en-2-yl]-4-[3-(3,5-ditert-butylphenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-1,3,5-triazine with MolForge

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Related Compounds

2-[3-chloro-5-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 160958371
2,4-bis(3,5-ditert-butylphenyl)-6-[3-(3,5-ditert-butylphenyl)phenyl]-1,3,5-triazine
CID 157308201
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
2-(4-tert-butylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 134252303
2,4-diphenyl-6-[3-phenyl-5-[3-[3-phenyl-5-(3-phenylphenyl)phenyl]phenyl]phenyl]-1,3,5-triazine
CID 126704955
2-[4-[3-(3,5-diphenylphenyl)-5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 58943623
2-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenylphenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 58943296
2-tert-butyl-4-(3,5-diphenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 177113619
2-[3-tert-butyl-5-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-tert-butyl-5-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-chloro-4,6-diphenyl-1,3,5-triazine
CID 158198185
1,8-bis[4-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3,6-ditert-butyl-9-methylcarbazole
CID 139312676
2-(3,5-diphenylphenyl)-4-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-6-phenyl-1,3,5-triazine;2-(3,5-diphenylphenyl)-4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 160680702
2-(3,5-diphenylphenyl)-4-phenyl-6-[3-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 122606668

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-but-2-en-2-yl]-4-[3-(3,5-ditert-butylphenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-[(E)-but-2-en-2-yl]-4-[3-(3,5-ditert-butylphenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-1,3,5-triazine (CID 164834086) is 2-[(E)-but-2-en-2-yl]-4-[3-(3,5-ditert-butylphenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-[(E)-but-2-en-2-yl]-4-[3-(3,5-ditert-butylphenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-[(E)-but-2-en-2-yl]-4-[3-(3,5-ditert-butylphenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-1,3,5-triazine is C/C=C(\C)c1nc(-c2ccccc2)nc(-c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)n1.
What is the InChIKey of 2-[(E)-but-2-en-2-yl]-4-[3-(3,5-ditert-butylphenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-1,3,5-triazine?
The InChIKey is AJMXQIWHICGPKQ-LODFRUGASA-N. The full InChI is InChI=1S/C48H46N6/c1-9-31(2)41-49-42(32-19-13-10-14-20-32)52-45(50-41)37-25-35(36-28-39(47(3,4)5)30-40(29-36)48(6,7)8)26-38(27-37)46-53-43(33-21-15-11-16-22-33)51-44(54-46)34-23-17-12-18-24-34/h9-30H,1-8H3/b31-9+.
What are the key properties of 2-[(E)-but-2-en-2-yl]-4-[3-(3,5-ditert-butylphenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-1,3,5-triazine?
2-[(E)-but-2-en-2-yl]-4-[3-(3,5-ditert-butylphenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-1,3,5-triazine has a molecular weight of 706.94 g/mol, XLogP of 12.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-but-2-en-2-yl]-4-[3-(3,5-ditert-butylphenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 164834086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).