2,4-bis(tert-butylsulfanyl)-6-[4-[2,7-dibromo-9-(4-hexylphenyl)fluoren-9-yl]phenyl]-1,3,5-triazine

C42H45Br2N3S2 — CID 58078182

IUPAC2,4-bis(tert-butylsulfanyl)-6-[4-[2,7-dibromo-9-(4-hexylphenyl)fluoren-9-yl]phenyl]-1,3,5-triazine
SMILESCCCCCCc1ccc(C2(c3ccc(-c4nc(SC(C)(C)C)nc(SC(C)(C)C)n4)cc3)c3cc(Br)ccc3-c3ccc(Br)cc32)cc1
InChIInChI=1S/C42H45Br2N3S2/c1-8-9-10-11-12-27-13-17-29(18-14-27)42(35-25-31(43)21-23-33(35)34-24-22-32(44)26-36(34)42)30-19-15-28(16-20-30)37-45-38(48-40(2,3)4)47-39(46-37)49-41(5,6)7/h13-26H,8-12H2,1-7H3
InChIKeyCVFMRUUEMXZTNO-UHFFFAOYSA-N
MW815.78 g/mol
LogP13.33
Rot. Bonds10

About 2,4-bis(tert-butylsulfanyl)-6-[4-[2,7-dibromo-9-(4-hexylphenyl)fluoren-9-yl]phenyl]-1,3,5-triazine

2,4-bis(tert-butylsulfanyl)-6-[4-[2,7-dibromo-9-(4-hexylphenyl)fluoren-9-yl]phenyl]-1,3,5-triazine (PubChem CID 58078182) has the molecular formula C42H45Br2N3S2 and a molecular weight of 815.78 g/mol. Its IUPAC name is 2,4-bis(tert-butylsulfanyl)-6-[4-[2,7-dibromo-9-(4-hexylphenyl)fluoren-9-yl]phenyl]-1,3,5-triazine.

Molecular Properties

Compound Name2,4-bis(tert-butylsulfanyl)-6-[4-[2,7-dibromo-9-(4-hexylphenyl)fluoren-9-yl]phenyl]-1,3,5-triazine
PubChem CID58078182
Molecular FormulaC42H45Br2N3S2
Molecular Weight815.78 g/mol
Exact Mass813.14
IUPAC Name2,4-bis(tert-butylsulfanyl)-6-[4-[2,7-dibromo-9-(4-hexylphenyl)fluoren-9-yl]phenyl]-1,3,5-triazine
SMILESCCCCCCc1ccc(C2(c3ccc(-c4nc(SC(C)(C)C)nc(SC(C)(C)C)n4)cc3)c3cc(Br)ccc3-c3ccc(Br)cc32)cc1
InChIInChI=1S/C42H45Br2N3S2/c1-8-9-10-11-12-27-13-17-29(18-14-27)42(35-25-31(43)21-23-33(35)34-24-22-32(44)26-36(34)42)30-19-15-28(16-20-30)37-45-38(48-40(2,3)4)47-39(46-37)49-41(5,6)7/h13-26H,8-12H2,1-7H3
InChIKeyCVFMRUUEMXZTNO-UHFFFAOYSA-N
XLogP13.33
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.78
LogP ≤ 513.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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(tert-butylsulfanyl)-6-[4-[2,7-dibromo-9-(4-hexylphenyl)fluoren-9-yl]phenyl]-1,3,5-triazine?
The IUPAC name of 2,4-bis(tert-butylsulfanyl)-6-[4-[2,7-dibromo-9-(4-hexylphenyl)fluoren-9-yl]phenyl]-1,3,5-triazine (CID 58078182) is 2,4-bis(tert-butylsulfanyl)-6-[4-[2,7-dibromo-9-(4-hexylphenyl)fluoren-9-yl]phenyl]-1,3,5-triazine.
What is the SMILES notation for 2,4-bis(tert-butylsulfanyl)-6-[4-[2,7-dibromo-9-(4-hexylphenyl)fluoren-9-yl]phenyl]-1,3,5-triazine?
The canonical SMILES for 2,4-bis(tert-butylsulfanyl)-6-[4-[2,7-dibromo-9-(4-hexylphenyl)fluoren-9-yl]phenyl]-1,3,5-triazine is CCCCCCc1ccc(C2(c3ccc(-c4nc(SC(C)(C)C)nc(SC(C)(C)C)n4)cc3)c3cc(Br)ccc3-c3ccc(Br)cc32)cc1.
What is the InChIKey of 2,4-bis(tert-butylsulfanyl)-6-[4-[2,7-dibromo-9-(4-hexylphenyl)fluoren-9-yl]phenyl]-1,3,5-triazine?
The InChIKey is CVFMRUUEMXZTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45Br2N3S2/c1-8-9-10-11-12-27-13-17-29(18-14-27)42(35-25-31(43)21-23-33(35)34-24-22-32(44)26-36(34)42)30-19-15-28(16-20-30)37-45-38(48-40(2,3)4)47-39(46-37)49-41(5,6)7/h13-26H,8-12H2,1-7H3.
What are the key properties of 2,4-bis(tert-butylsulfanyl)-6-[4-[2,7-dibromo-9-(4-hexylphenyl)fluoren-9-yl]phenyl]-1,3,5-triazine?
2,4-bis(tert-butylsulfanyl)-6-[4-[2,7-dibromo-9-(4-hexylphenyl)fluoren-9-yl]phenyl]-1,3,5-triazine has a molecular weight of 815.78 g/mol, XLogP of 13.33, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(tert-butylsulfanyl)-6-[4-[2,7-dibromo-9-(4-hexylphenyl)fluoren-9-yl]phenyl]-1,3,5-triazine is sourced from PubChem (CID 58078182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).