4-(3,5-ditert-butylphenyl)-2-(9,9-dihexylfluoren-2-yl)-6-phenylpyridine

C50H61N — CID 102582736

IUPAC4-(3,5-ditert-butylphenyl)-2-(9,9-dihexylfluoren-2-yl)-6-phenylpyridine
SMILESCCCCCCC1(CCCCCC)c2ccccc2-c2ccc(-c3cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc(-c4ccccc4)n3)cc21
InChIInChI=1S/C50H61N/c1-9-11-13-20-28-50(29-21-14-12-10-2)44-25-19-18-24-42(44)43-27-26-37(32-45(43)50)47-34-39(33-46(51-47)36-22-16-15-17-23-36)38-30-40(48(3,4)5)35-41(31-38)49(6,7)8/h15-19,22-27,30-35H,9-14,20-21,28-29H2,1-8H3
InChIKeyWOGWOIGHZQFWMP-UHFFFAOYSA-N
MW676.05 g/mol
LogP14.88
Rot. Bonds13

About 4-(3,5-ditert-butylphenyl)-2-(9,9-dihexylfluoren-2-yl)-6-phenylpyridine

4-(3,5-ditert-butylphenyl)-2-(9,9-dihexylfluoren-2-yl)-6-phenylpyridine (PubChem CID 102582736) has the molecular formula C50H61N and a molecular weight of 676.05 g/mol. Its IUPAC name is 4-(3,5-ditert-butylphenyl)-2-(9,9-dihexylfluoren-2-yl)-6-phenylpyridine.

Molecular Properties

Compound Name4-(3,5-ditert-butylphenyl)-2-(9,9-dihexylfluoren-2-yl)-6-phenylpyridine
PubChem CID102582736
Molecular FormulaC50H61N
Molecular Weight676.05 g/mol
Exact Mass675.48
IUPAC Name4-(3,5-ditert-butylphenyl)-2-(9,9-dihexylfluoren-2-yl)-6-phenylpyridine
SMILESCCCCCCC1(CCCCCC)c2ccccc2-c2ccc(-c3cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc(-c4ccccc4)n3)cc21
InChIInChI=1S/C50H61N/c1-9-11-13-20-28-50(29-21-14-12-10-2)44-25-19-18-24-42(44)43-27-26-37(32-45(43)50)47-34-39(33-46(51-47)36-22-16-15-17-23-36)38-30-40(48(3,4)5)35-41(31-38)49(6,7)8/h15-19,22-27,30-35H,9-14,20-21,28-29H2,1-8H3
InChIKeyWOGWOIGHZQFWMP-UHFFFAOYSA-N
XLogP14.88
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.05
LogP ≤ 514.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(9,9-dihexylfluoren-2-yl)-2-phenyl-6-pyridin-2-ylpyridine
CID 67471921
9,9-dioctyl-2-(4-phenylphenyl)fluorene
CID 101073015
2-(4-tert-butylphenyl)-5-(9,9-dihexylfluoren-2-yl)pyridine
CID 122395424
2-(9,9-diethylfluoren-2-yl)-4,6-diphenylpyridine
CID 102582737
9,9-didodecyl-2,7-diphenylfluorene
CID 139911375
2-(4,6-diphenylpyrimidin-2-yl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[4-(4-methylphenyl)phenyl]pyrimidine
CID 118345693
2-(4,6-diphenylpyrimidin-2-yl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[7-[4-(4-methylphenyl)phenyl]-9,9-dioctylfluoren-2-yl]pyrimidine
CID 118345393
2,5-bis(9,9-dioctylfluoren-2-yl)thiophene
CID 122383258
2-(9,9-dihexylfluoren-2-yl)-5-[5-[5-[5-[5-[5-(9,9-dihexylfluoren-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 102074609
2,5-bis[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]thiophene
CID 71413070
9-(9,9-dioctylfluoren-2-yl)-10-(9-heptyl-9-octylfluoren-2-yl)anthracene
CID 142821206
6-[9-(6-aminohexyl)-2,7-bis(9,9-dihexylfluoren-2-yl)fluoren-9-yl]hexan-1-amine
CID 101479425

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-ditert-butylphenyl)-2-(9,9-dihexylfluoren-2-yl)-6-phenylpyridine?
The IUPAC name of 4-(3,5-ditert-butylphenyl)-2-(9,9-dihexylfluoren-2-yl)-6-phenylpyridine (CID 102582736) is 4-(3,5-ditert-butylphenyl)-2-(9,9-dihexylfluoren-2-yl)-6-phenylpyridine.
What is the SMILES notation for 4-(3,5-ditert-butylphenyl)-2-(9,9-dihexylfluoren-2-yl)-6-phenylpyridine?
The canonical SMILES for 4-(3,5-ditert-butylphenyl)-2-(9,9-dihexylfluoren-2-yl)-6-phenylpyridine is CCCCCCC1(CCCCCC)c2ccccc2-c2ccc(-c3cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc(-c4ccccc4)n3)cc21.
What is the InChIKey of 4-(3,5-ditert-butylphenyl)-2-(9,9-dihexylfluoren-2-yl)-6-phenylpyridine?
The InChIKey is WOGWOIGHZQFWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H61N/c1-9-11-13-20-28-50(29-21-14-12-10-2)44-25-19-18-24-42(44)43-27-26-37(32-45(43)50)47-34-39(33-46(51-47)36-22-16-15-17-23-36)38-30-40(48(3,4)5)35-41(31-38)49(6,7)8/h15-19,22-27,30-35H,9-14,20-21,28-29H2,1-8H3.
What are the key properties of 4-(3,5-ditert-butylphenyl)-2-(9,9-dihexylfluoren-2-yl)-6-phenylpyridine?
4-(3,5-ditert-butylphenyl)-2-(9,9-dihexylfluoren-2-yl)-6-phenylpyridine has a molecular weight of 676.05 g/mol, XLogP of 14.88, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-ditert-butylphenyl)-2-(9,9-dihexylfluoren-2-yl)-6-phenylpyridine is sourced from PubChem (CID 102582736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).