2,4-bis[4-[4-(4-bromophenyl)butyl]phenyl]-6-(4-hexylphenyl)-1,3,5-triazine

C47H49Br2N3 — CID 90193784

IUPAC2,4-bis[4-[4-(4-bromophenyl)butyl]phenyl]-6-(4-hexylphenyl)-1,3,5-triazine
SMILESCCCCCCc1ccc(-c2nc(-c3ccc(CCCCc4ccc(Br)cc4)cc3)nc(-c3ccc(CCCCc4ccc(Br)cc4)cc3)n2)cc1
InChIInChI=1S/C47H49Br2N3/c1-2-3-4-5-10-35-15-25-40(26-16-35)45-50-46(41-27-17-36(18-28-41)11-6-8-13-38-21-31-43(48)32-22-38)52-47(51-45)42-29-19-37(20-30-42)12-7-9-14-39-23-33-44(49)34-24-39/h15-34H,2-14H2,1H3
InChIKeyPUDTVCRQCFRSNQ-UHFFFAOYSA-N
MW815.74 g/mol
LogP13.65
Rot. Bonds18

About 2,4-bis[4-[4-(4-bromophenyl)butyl]phenyl]-6-(4-hexylphenyl)-1,3,5-triazine

2,4-bis[4-[4-(4-bromophenyl)butyl]phenyl]-6-(4-hexylphenyl)-1,3,5-triazine (PubChem CID 90193784) has the molecular formula C47H49Br2N3 and a molecular weight of 815.74 g/mol. Its IUPAC name is 2,4-bis[4-[4-(4-bromophenyl)butyl]phenyl]-6-(4-hexylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2,4-bis[4-[4-(4-bromophenyl)butyl]phenyl]-6-(4-hexylphenyl)-1,3,5-triazine
PubChem CID90193784
Molecular FormulaC47H49Br2N3
Molecular Weight815.74 g/mol
Exact Mass813.23
IUPAC Name2,4-bis[4-[4-(4-bromophenyl)butyl]phenyl]-6-(4-hexylphenyl)-1,3,5-triazine
SMILESCCCCCCc1ccc(-c2nc(-c3ccc(CCCCc4ccc(Br)cc4)cc3)nc(-c3ccc(CCCCc4ccc(Br)cc4)cc3)n2)cc1
InChIInChI=1S/C47H49Br2N3/c1-2-3-4-5-10-35-15-25-40(26-16-35)45-50-46(41-27-17-36(18-28-41)11-6-8-13-38-21-31-43(48)32-22-38)52-47(51-45)42-29-19-37(20-30-42)12-7-9-14-39-23-33-44(49)34-24-39/h15-34H,2-14H2,1H3
InChIKeyPUDTVCRQCFRSNQ-UHFFFAOYSA-N
XLogP13.65
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.74
LogP ≤ 513.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis[4-[4-(4-bromophenyl)butyl]phenyl]-6-(4-hexylphenyl)-1,3,5-triazine?
The IUPAC name of 2,4-bis[4-[4-(4-bromophenyl)butyl]phenyl]-6-(4-hexylphenyl)-1,3,5-triazine (CID 90193784) is 2,4-bis[4-[4-(4-bromophenyl)butyl]phenyl]-6-(4-hexylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2,4-bis[4-[4-(4-bromophenyl)butyl]phenyl]-6-(4-hexylphenyl)-1,3,5-triazine?
The canonical SMILES for 2,4-bis[4-[4-(4-bromophenyl)butyl]phenyl]-6-(4-hexylphenyl)-1,3,5-triazine is CCCCCCc1ccc(-c2nc(-c3ccc(CCCCc4ccc(Br)cc4)cc3)nc(-c3ccc(CCCCc4ccc(Br)cc4)cc3)n2)cc1.
What is the InChIKey of 2,4-bis[4-[4-(4-bromophenyl)butyl]phenyl]-6-(4-hexylphenyl)-1,3,5-triazine?
The InChIKey is PUDTVCRQCFRSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H49Br2N3/c1-2-3-4-5-10-35-15-25-40(26-16-35)45-50-46(41-27-17-36(18-28-41)11-6-8-13-38-21-31-43(48)32-22-38)52-47(51-45)42-29-19-37(20-30-42)12-7-9-14-39-23-33-44(49)34-24-39/h15-34H,2-14H2,1H3.
What are the key properties of 2,4-bis[4-[4-(4-bromophenyl)butyl]phenyl]-6-(4-hexylphenyl)-1,3,5-triazine?
2,4-bis[4-[4-(4-bromophenyl)butyl]phenyl]-6-(4-hexylphenyl)-1,3,5-triazine has a molecular weight of 815.74 g/mol, XLogP of 13.65, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[4-[4-(4-bromophenyl)butyl]phenyl]-6-(4-hexylphenyl)-1,3,5-triazine is sourced from PubChem (CID 90193784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).