9-[3-[2-(7-methyl-9,9-dioctylfluoren-2-yl)pyrimidin-5-yl]-5-(2-methylpyrimidin-5-yl)phenyl]carbazole

C57H61N5 — CID 118345688

IUPAC9-[3-[2-(7-methyl-9,9-dioctylfluoren-2-yl)pyrimidin-5-yl]-5-(2-methylpyrimidin-5-yl)phenyl]carbazole
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ncc(-c4cc(-c5cnc(C)nc5)cc(-n5c6ccccc6c6ccccc65)c4)cn3)cc21
InChIInChI=1S/C57H61N5/c1-5-7-9-11-13-19-29-57(30-20-14-12-10-8-6-2)52-31-40(3)25-27-48(52)49-28-26-42(35-53(49)57)56-60-38-46(39-61-56)44-32-43(45-36-58-41(4)59-37-45)33-47(34-44)62-54-23-17-15-21-50(54)51-22-16-18-24-55(51)62/h15-18,21-28,31-39H,5-14,19-20,29-30H2,1-4H3
InChIKeyBCUQOCYDHZSYQU-UHFFFAOYSA-N
MW816.15 g/mol
LogP15.75
Rot. Bonds18

About 9-[3-[2-(7-methyl-9,9-dioctylfluoren-2-yl)pyrimidin-5-yl]-5-(2-methylpyrimidin-5-yl)phenyl]carbazole

9-[3-[2-(7-methyl-9,9-dioctylfluoren-2-yl)pyrimidin-5-yl]-5-(2-methylpyrimidin-5-yl)phenyl]carbazole (PubChem CID 118345688) has the molecular formula C57H61N5 and a molecular weight of 816.15 g/mol. Its IUPAC name is 9-[3-[2-(7-methyl-9,9-dioctylfluoren-2-yl)pyrimidin-5-yl]-5-(2-methylpyrimidin-5-yl)phenyl]carbazole.

Molecular Properties

Compound Name9-[3-[2-(7-methyl-9,9-dioctylfluoren-2-yl)pyrimidin-5-yl]-5-(2-methylpyrimidin-5-yl)phenyl]carbazole
PubChem CID118345688
Molecular FormulaC57H61N5
Molecular Weight816.15 g/mol
Exact Mass815.49
IUPAC Name9-[3-[2-(7-methyl-9,9-dioctylfluoren-2-yl)pyrimidin-5-yl]-5-(2-methylpyrimidin-5-yl)phenyl]carbazole
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ncc(-c4cc(-c5cnc(C)nc5)cc(-n5c6ccccc6c6ccccc65)c4)cn3)cc21
InChIInChI=1S/C57H61N5/c1-5-7-9-11-13-19-29-57(30-20-14-12-10-8-6-2)52-31-40(3)25-27-48(52)49-28-26-42(35-53(49)57)56-60-38-46(39-61-56)44-32-43(45-36-58-41(4)59-37-45)33-47(34-44)62-54-23-17-15-21-50(54)51-22-16-18-24-55(51)62/h15-18,21-28,31-39H,5-14,19-20,29-30H2,1-4H3
InChIKeyBCUQOCYDHZSYQU-UHFFFAOYSA-N
XLogP15.75
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.15
LogP ≤ 515.75
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

9-[3-[2-(7-methyl-9,9-dioctylfluoren-2-yl)pyrimidin-5-yl]-5-[2-[7-[6-(5-methyl-2-pyridinyl)-3-pyridinyl]-9,9-dioctylfluoren-2-yl]pyrimidin-5-yl]phenyl]carbazole
CID 118345689
2-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-9-[3-methyl-5-[7-[4-(4-methylphenyl)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]carbazole
CID 118345900
(4-methylphenyl)-[4-[7-[4-(4-methylphenyl)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-phenyl-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]silane
CID 123637096
N-[4-(9,9-didodecyl-7-methylfluoren-2-yl)phenyl]-N-[4-[9-[3-[4-(4-hexylphenyl)phenyl]phenyl]carbazol-3-yl]phenyl]-4-methylaniline
CID 170261213
9-[4-[9,9-dibutyl-7-(4-carbazol-9-ylphenyl)fluoren-2-yl]phenyl]-3-[3-[3-(3-methylphenyl)phenyl]phenyl]carbazole
CID 139501194
9-[4-[(E)-2-[7-[7-[7-[7-[7-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluoren-2-yl]ethenyl]phenyl]carbazole
CID 164784808
2-(9,9-dihexylfluoren-2-yl)-7-(9,9-dihexyl-7-methylfluoren-2-yl)-9,9-dihexylfluorene
CID 59512955
9-[5-[7-(5-carbazol-9-ylthiophen-2-yl)-9,9-dihexylfluoren-2-yl]thiophen-2-yl]carbazole
CID 102154441
2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene
CID 155791402
7-carbazol-9-yl-9,9-dihexylfluoren-2-amine
CID 144690373
9-[7-[2-[9,9-dibutyl-7-[2-(7-carbazol-9-yl-9,9-dihexylfluoren-2-yl)ethynyl]fluoren-2-yl]ethynyl]-9,9-dihexylfluoren-2-yl]carbazole
CID 122203380
N-[4-(6,7-dimethyl-9,9-dioctylfluoren-2-yl)phenyl]-4-methyl-N-[4-[9-[4-[4-(N-phenylanilino)phenyl]phenyl]carbazol-2-yl]phenyl]aniline
CID 177287476

Frequently Asked Questions

What is the IUPAC name of 9-[3-[2-(7-methyl-9,9-dioctylfluoren-2-yl)pyrimidin-5-yl]-5-(2-methylpyrimidin-5-yl)phenyl]carbazole?
The IUPAC name of 9-[3-[2-(7-methyl-9,9-dioctylfluoren-2-yl)pyrimidin-5-yl]-5-(2-methylpyrimidin-5-yl)phenyl]carbazole (CID 118345688) is 9-[3-[2-(7-methyl-9,9-dioctylfluoren-2-yl)pyrimidin-5-yl]-5-(2-methylpyrimidin-5-yl)phenyl]carbazole.
What is the SMILES notation for 9-[3-[2-(7-methyl-9,9-dioctylfluoren-2-yl)pyrimidin-5-yl]-5-(2-methylpyrimidin-5-yl)phenyl]carbazole?
The canonical SMILES for 9-[3-[2-(7-methyl-9,9-dioctylfluoren-2-yl)pyrimidin-5-yl]-5-(2-methylpyrimidin-5-yl)phenyl]carbazole is CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ncc(-c4cc(-c5cnc(C)nc5)cc(-n5c6ccccc6c6ccccc65)c4)cn3)cc21.
What is the InChIKey of 9-[3-[2-(7-methyl-9,9-dioctylfluoren-2-yl)pyrimidin-5-yl]-5-(2-methylpyrimidin-5-yl)phenyl]carbazole?
The InChIKey is BCUQOCYDHZSYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H61N5/c1-5-7-9-11-13-19-29-57(30-20-14-12-10-8-6-2)52-31-40(3)25-27-48(52)49-28-26-42(35-53(49)57)56-60-38-46(39-61-56)44-32-43(45-36-58-41(4)59-37-45)33-47(34-44)62-54-23-17-15-21-50(54)51-22-16-18-24-55(51)62/h15-18,21-28,31-39H,5-14,19-20,29-30H2,1-4H3.
What are the key properties of 9-[3-[2-(7-methyl-9,9-dioctylfluoren-2-yl)pyrimidin-5-yl]-5-(2-methylpyrimidin-5-yl)phenyl]carbazole?
9-[3-[2-(7-methyl-9,9-dioctylfluoren-2-yl)pyrimidin-5-yl]-5-(2-methylpyrimidin-5-yl)phenyl]carbazole has a molecular weight of 816.15 g/mol, XLogP of 15.75, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[2-(7-methyl-9,9-dioctylfluoren-2-yl)pyrimidin-5-yl]-5-(2-methylpyrimidin-5-yl)phenyl]carbazole is sourced from PubChem (CID 118345688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).