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

C73H91N3S2 — CID 58078201

IUPAC2,4-bis(tert-butylsulfanyl)-6-[4-[9-(4-hexylphenyl)-2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluoren-9-yl]phenyl]-1,3,5-triazine
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc4c(c3)C(c3ccc(CCCCCC)cc3)(c3ccc(-c5nc(SC(C)(C)C)nc(SC(C)(C)C)n5)cc3)c3cc(C)ccc3-4)cc21
InChIInChI=1S/C73H91N3S2/c1-12-15-18-21-23-26-45-72(46-27-24-22-19-16-13-2)63-47-51(4)29-41-59(63)60-43-35-55(49-64(60)72)56-36-44-62-61-42-30-52(5)48-65(61)73(66(62)50-56,57-37-31-53(32-38-57)28-25-20-17-14-3)58-39-33-54(34-40-58)67-74-68(77-70(6,7)8)76-69(75-67)78-71(9,10)11/h29-44,47-50H,12-28,45-46H2,1-11H3
InChIKeyMPYGDHKURXRXLE-UHFFFAOYSA-N
MW1074.69 g/mol
LogP21.86
Rot. Bonds25

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

2,4-bis(tert-butylsulfanyl)-6-[4-[9-(4-hexylphenyl)-2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluoren-9-yl]phenyl]-1,3,5-triazine (PubChem CID 58078201) has the molecular formula C73H91N3S2 and a molecular weight of 1074.69 g/mol. Its IUPAC name is 2,4-bis(tert-butylsulfanyl)-6-[4-[9-(4-hexylphenyl)-2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluoren-9-yl]phenyl]-1,3,5-triazine.

Molecular Properties

Compound Name2,4-bis(tert-butylsulfanyl)-6-[4-[9-(4-hexylphenyl)-2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluoren-9-yl]phenyl]-1,3,5-triazine
PubChem CID58078201
Molecular FormulaC73H91N3S2
Molecular Weight1074.69 g/mol
Exact Mass1073.67
IUPAC Name2,4-bis(tert-butylsulfanyl)-6-[4-[9-(4-hexylphenyl)-2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluoren-9-yl]phenyl]-1,3,5-triazine
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc4c(c3)C(c3ccc(CCCCCC)cc3)(c3ccc(-c5nc(SC(C)(C)C)nc(SC(C)(C)C)n5)cc3)c3cc(C)ccc3-4)cc21
InChIInChI=1S/C73H91N3S2/c1-12-15-18-21-23-26-45-72(46-27-24-22-19-16-13-2)63-47-51(4)29-41-59(63)60-43-35-55(49-64(60)72)56-36-44-62-61-42-30-52(5)48-65(61)73(66(62)50-56,57-37-31-53(32-38-57)28-25-20-17-14-3)58-39-33-54(34-40-58)67-74-68(77-70(6,7)8)76-69(75-67)78-71(9,10)11/h29-44,47-50H,12-28,45-46H2,1-11H3
InChIKeyMPYGDHKURXRXLE-UHFFFAOYSA-N
XLogP21.86
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001074.69
LogP ≤ 521.86
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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Related Compounds

2,4-bis(4-tert-butylphenyl)-6-[4-[9-(4-hexylphenyl)-2,7-dimethylfluoren-9-yl]phenyl]-1,3,5-triazine
CID 58412099
2-[9,9-bis(4-hexylphenyl)-7-methylfluoren-2-yl]-9,9-bis(3-hexylphenyl)-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluorene
CID 140591814
2,8-dimethyl-12,12-dioctyl-6,6-bis(4-octylphenyl)indeno[1,2-b]fluorene;1-N,1-N,4-N,4-N-tetrakis(4-methylphenyl)benzene-1,4-diamine
CID 91342827
9,9-bis(3-hexylphenyl)-2,7-dimethylfluorene;9,9-bis(4-hexylphenyl)-2,7-dimethylfluorene;2,7-dimethyl-9,9-dioctylfluorene
CID 158736272
6,6-bis(4-tert-butylphenyl)-8-methyl-2-(6-methylanthracen-2-yl)-12,12-dioctylindeno[1,2-b]fluorene
CID 123860863
4-(4-tert-butylphenyl)-N-[4-[9-(4-hexylphenyl)-2,7-dimethylfluoren-9-yl]phenyl]-N-[4-[7,9,9-tris(4-hexylphenyl)fluoren-2-yl]phenyl]aniline
CID 58556150
2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene
CID 155791402
4-tert-butyl-N-[4-[4-[N-(4-tert-butyl-2,6-dimethylphenyl)-4-[7-methyl-9,9-bis(4-octylphenyl)fluoren-2-yl]anilino]phenyl]phenyl]-2,6-dimethyl-N-(4-methylphenyl)aniline
CID 88862267
4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-N-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]phenyl]-N-[4-[2,7-dimethyl-9-(4-methylphenyl)fluoren-9-yl]phenyl]aniline;2,7-dimethyl-9,9-dioctylfluorene
CID 157085258
5-[5-(9,9-dihexyl-7-methylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-bis(4-propylphenyl)quinoxaline
CID 58500668
1,4-dihexyl-2,5-dimethylbenzene;2,7-dimethyl-9,9-bis(4-octylphenyl)fluorene
CID 159632047
1-N,4-N-bis(4-butylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;2,7-dimethyl-9,9-dioctylfluorene
CID 90971481

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(tert-butylsulfanyl)-6-[4-[9-(4-hexylphenyl)-2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluoren-9-yl]phenyl]-1,3,5-triazine?
The IUPAC name of 2,4-bis(tert-butylsulfanyl)-6-[4-[9-(4-hexylphenyl)-2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluoren-9-yl]phenyl]-1,3,5-triazine (CID 58078201) is 2,4-bis(tert-butylsulfanyl)-6-[4-[9-(4-hexylphenyl)-2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluoren-9-yl]phenyl]-1,3,5-triazine.
What is the SMILES notation for 2,4-bis(tert-butylsulfanyl)-6-[4-[9-(4-hexylphenyl)-2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluoren-9-yl]phenyl]-1,3,5-triazine?
The canonical SMILES for 2,4-bis(tert-butylsulfanyl)-6-[4-[9-(4-hexylphenyl)-2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluoren-9-yl]phenyl]-1,3,5-triazine is CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc4c(c3)C(c3ccc(CCCCCC)cc3)(c3ccc(-c5nc(SC(C)(C)C)nc(SC(C)(C)C)n5)cc3)c3cc(C)ccc3-4)cc21.
What is the InChIKey of 2,4-bis(tert-butylsulfanyl)-6-[4-[9-(4-hexylphenyl)-2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluoren-9-yl]phenyl]-1,3,5-triazine?
The InChIKey is MPYGDHKURXRXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H91N3S2/c1-12-15-18-21-23-26-45-72(46-27-24-22-19-16-13-2)63-47-51(4)29-41-59(63)60-43-35-55(49-64(60)72)56-36-44-62-61-42-30-52(5)48-65(61)73(66(62)50-56,57-37-31-53(32-38-57)28-25-20-17-14-3)58-39-33-54(34-40-58)67-74-68(77-70(6,7)8)76-69(75-67)78-71(9,10)11/h29-44,47-50H,12-28,45-46H2,1-11H3.
What are the key properties of 2,4-bis(tert-butylsulfanyl)-6-[4-[9-(4-hexylphenyl)-2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluoren-9-yl]phenyl]-1,3,5-triazine?
2,4-bis(tert-butylsulfanyl)-6-[4-[9-(4-hexylphenyl)-2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluoren-9-yl]phenyl]-1,3,5-triazine has a molecular weight of 1074.69 g/mol, XLogP of 21.86, 25 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-[9-(4-hexylphenyl)-2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluoren-9-yl]phenyl]-1,3,5-triazine is sourced from PubChem (CID 58078201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).