2-(9,9-dioctylfluoren-1-yl)-4,5-diphenyl-1H-imidazole

C44H52N2 — CID 141065841

IUPAC2-(9,9-dioctylfluoren-1-yl)-4,5-diphenyl-1H-imidazole
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2cccc(-c3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)c21
InChIInChI=1S/C44H52N2/c1-3-5-7-9-11-21-32-44(33-22-12-10-8-6-4-2)39-31-20-19-28-36(39)37-29-23-30-38(40(37)44)43-45-41(34-24-15-13-16-25-34)42(46-43)35-26-17-14-18-27-35/h13-20,23-31H,3-12,21-22,32-33H2,1-2H3,(H,45,46)
InChIKeyDHCVCBUYUFYECN-UHFFFAOYSA-N
MW608.91 g/mol
LogP13.18
Rot. Bonds17

About 2-(9,9-dioctylfluoren-1-yl)-4,5-diphenyl-1H-imidazole

2-(9,9-dioctylfluoren-1-yl)-4,5-diphenyl-1H-imidazole (PubChem CID 141065841) has the molecular formula C44H52N2 and a molecular weight of 608.91 g/mol. Its IUPAC name is 2-(9,9-dioctylfluoren-1-yl)-4,5-diphenyl-1H-imidazole.

Molecular Properties

Compound Name2-(9,9-dioctylfluoren-1-yl)-4,5-diphenyl-1H-imidazole
PubChem CID141065841
Molecular FormulaC44H52N2
Molecular Weight608.91 g/mol
Exact Mass608.41
IUPAC Name2-(9,9-dioctylfluoren-1-yl)-4,5-diphenyl-1H-imidazole
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2cccc(-c3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)c21
InChIInChI=1S/C44H52N2/c1-3-5-7-9-11-21-32-44(33-22-12-10-8-6-4-2)39-31-20-19-28-36(39)37-29-23-30-38(40(37)44)43-45-41(34-24-15-13-16-25-34)42(46-43)35-26-17-14-18-27-35/h13-20,23-31H,3-12,21-22,32-33H2,1-2H3,(H,45,46)
InChIKeyDHCVCBUYUFYECN-UHFFFAOYSA-N
XLogP13.18
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.91
LogP ≤ 513.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[7-[7-(9,9-dioctylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-4,5-diphenyl-1H-imidazole
CID 101418184
9,9-didecylfluorene
CID 5135289
9,9-di(docosyl)fluorene
CID 22568526
4-(9,9-dihexylfluoren-1-yl)phenol
CID 174851586
2-(9,9-dioctylfluoren-1-yl)-21,22-dihydroporphyrin
CID 150029699
1-(2-ethynylphenyl)-9,9-dihexylfluorene
CID 150376701
9,9-dioctyl-2-(4-phenylphenyl)fluorene
CID 101073015
9,9-dioctylfluorene;2-methylpyrimidine
CID 174872093
2-(4-octoxyphenyl)-4,5-diphenyl-1H-imidazole
CID 4148530
6,7,15,16,24,25,33,34-octakis(9,9-dihexylfluoren-2-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene
CID 177455473
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,12-dipentylindeno[1,2-c]carbazole
CID 66805078
4-(9,9-dihexylfluoren-2-yl)-2-phenyl-6-pyridin-2-ylpyridine
CID 67471921

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dioctylfluoren-1-yl)-4,5-diphenyl-1H-imidazole?
The IUPAC name of 2-(9,9-dioctylfluoren-1-yl)-4,5-diphenyl-1H-imidazole (CID 141065841) is 2-(9,9-dioctylfluoren-1-yl)-4,5-diphenyl-1H-imidazole.
What is the SMILES notation for 2-(9,9-dioctylfluoren-1-yl)-4,5-diphenyl-1H-imidazole?
The canonical SMILES for 2-(9,9-dioctylfluoren-1-yl)-4,5-diphenyl-1H-imidazole is CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2cccc(-c3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)c21.
What is the InChIKey of 2-(9,9-dioctylfluoren-1-yl)-4,5-diphenyl-1H-imidazole?
The InChIKey is DHCVCBUYUFYECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52N2/c1-3-5-7-9-11-21-32-44(33-22-12-10-8-6-4-2)39-31-20-19-28-36(39)37-29-23-30-38(40(37)44)43-45-41(34-24-15-13-16-25-34)42(46-43)35-26-17-14-18-27-35/h13-20,23-31H,3-12,21-22,32-33H2,1-2H3,(H,45,46).
What are the key properties of 2-(9,9-dioctylfluoren-1-yl)-4,5-diphenyl-1H-imidazole?
2-(9,9-dioctylfluoren-1-yl)-4,5-diphenyl-1H-imidazole has a molecular weight of 608.91 g/mol, XLogP of 13.18, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,9-dioctylfluoren-1-yl)-4,5-diphenyl-1H-imidazole is sourced from PubChem (CID 141065841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).