N-(9,9-dioctyl-4b,8a-dihydrofluoren-2-yl)-N-(4-iodophenyl)-9,9-dioctylfluoren-2-amine

C64H88IN — CID 89206978

IUPACN-(9,9-dioctyl-4b,8a-dihydrofluoren-2-yl)-N-(4-iodophenyl)-9,9-dioctylfluoren-2-amine
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(N(c3ccc(I)cc3)c3ccc4c(c3)C(CCCCCCCC)(CCCCCCCC)C3C=CC=CC43)cc21
InChIInChI=1S/C64H88IN/c1-5-9-13-17-21-29-45-63(46-30-22-18-14-10-6-2)59-35-27-25-33-55(59)57-43-41-53(49-61(57)63)66(52-39-37-51(65)38-40-52)54-42-44-58-56-34-26-28-36-60(56)64(62(58)50-54,47-31-23-19-15-11-7-3)48-32-24-20-16-12-8-4/h25-28,33-44,49-50,55,59H,5-24,29-32,45-48H2,1-4H3
InChIKeyBLEBWAIVLIWBLL-UHFFFAOYSA-N
MW998.32 g/mol
LogP21.11
Rot. Bonds31

About N-(9,9-dioctyl-4b,8a-dihydrofluoren-2-yl)-N-(4-iodophenyl)-9,9-dioctylfluoren-2-amine

N-(9,9-dioctyl-4b,8a-dihydrofluoren-2-yl)-N-(4-iodophenyl)-9,9-dioctylfluoren-2-amine (PubChem CID 89206978) has the molecular formula C64H88IN and a molecular weight of 998.32 g/mol. Its IUPAC name is N-(9,9-dioctyl-4b,8a-dihydrofluoren-2-yl)-N-(4-iodophenyl)-9,9-dioctylfluoren-2-amine.

Molecular Properties

Compound NameN-(9,9-dioctyl-4b,8a-dihydrofluoren-2-yl)-N-(4-iodophenyl)-9,9-dioctylfluoren-2-amine
PubChem CID89206978
Molecular FormulaC64H88IN
Molecular Weight998.32 g/mol
Exact Mass997.60
IUPAC NameN-(9,9-dioctyl-4b,8a-dihydrofluoren-2-yl)-N-(4-iodophenyl)-9,9-dioctylfluoren-2-amine
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(N(c3ccc(I)cc3)c3ccc4c(c3)C(CCCCCCCC)(CCCCCCCC)C3C=CC=CC43)cc21
InChIInChI=1S/C64H88IN/c1-5-9-13-17-21-29-45-63(46-30-22-18-14-10-6-2)59-35-27-25-33-55(59)57-43-41-53(49-61(57)63)66(52-39-37-51(65)38-40-52)54-42-44-58-56-34-26-28-36-60(56)64(62(58)50-54,47-31-23-19-15-11-7-3)48-32-24-20-16-12-8-4/h25-28,33-44,49-50,55,59H,5-24,29-32,45-48H2,1-4H3
InChIKeyBLEBWAIVLIWBLL-UHFFFAOYSA-N
XLogP21.11
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds31
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500998.32
LogP ≤ 521.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

9,9-dihexyl-N,N-bis[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]fluoren-2-amine
CID 59470044
9,9-dibutyl-N,N-bis(4-methylphenyl)fluoren-2-amine
CID 86165804
2-N,7-N-bis(3-methylphenyl)-9,9-dioctyl-2-N,7-N-diphenylfluorene-2,7-diamine
CID 102383960
9,9-dioctyl-2-N,7-N-diphenyl-2-N,7-N-bis[4-[4-[4-(3-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]anilino]phenyl]phenyl]fluorene-2,7-diamine
CID 59566452
2-N,7-N-bis(4-bromophenyl)-9,9-dioctyl-2-N,7-N-diphenylfluorene-2,7-diamine
CID 59533074
N-[4-[4-[N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]anilino]phenyl]phenyl]-9,9-dihexyl-N-phenylfluoren-2-amine
CID 58389511
2-N,2-N,7-N,7-N-tetrakis(4-bromophenyl)-9,9-dihexylfluorene-2,7-diamine
CID 134849382
9,9-dibutyl-7-[(E)-2-[4-[(E)-2-(9,9-dibutylfluoren-2-yl)ethenyl]phenyl]ethenyl]-N,N-diphenylfluoren-2-amine
CID 101407197
9,9-didecylfluorene
CID 5135289
9,9-di(docosyl)fluorene
CID 22568526
N-(9,9-dihexylfluoren-2-yl)-9,9-dihexyl-N,7-dimethylfluoren-2-amine
CID 58151400
[4-[4-(N-(9,9-dioctylfluoren-2-yl)-3-methylanilino)phenyl]phenyl]methanol
CID 139983913

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dioctyl-4b,8a-dihydrofluoren-2-yl)-N-(4-iodophenyl)-9,9-dioctylfluoren-2-amine?
The IUPAC name of N-(9,9-dioctyl-4b,8a-dihydrofluoren-2-yl)-N-(4-iodophenyl)-9,9-dioctylfluoren-2-amine (CID 89206978) is N-(9,9-dioctyl-4b,8a-dihydrofluoren-2-yl)-N-(4-iodophenyl)-9,9-dioctylfluoren-2-amine.
What is the SMILES notation for N-(9,9-dioctyl-4b,8a-dihydrofluoren-2-yl)-N-(4-iodophenyl)-9,9-dioctylfluoren-2-amine?
The canonical SMILES for N-(9,9-dioctyl-4b,8a-dihydrofluoren-2-yl)-N-(4-iodophenyl)-9,9-dioctylfluoren-2-amine is CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(N(c3ccc(I)cc3)c3ccc4c(c3)C(CCCCCCCC)(CCCCCCCC)C3C=CC=CC43)cc21.
What is the InChIKey of N-(9,9-dioctyl-4b,8a-dihydrofluoren-2-yl)-N-(4-iodophenyl)-9,9-dioctylfluoren-2-amine?
The InChIKey is BLEBWAIVLIWBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H88IN/c1-5-9-13-17-21-29-45-63(46-30-22-18-14-10-6-2)59-35-27-25-33-55(59)57-43-41-53(49-61(57)63)66(52-39-37-51(65)38-40-52)54-42-44-58-56-34-26-28-36-60(56)64(62(58)50-54,47-31-23-19-15-11-7-3)48-32-24-20-16-12-8-4/h25-28,33-44,49-50,55,59H,5-24,29-32,45-48H2,1-4H3.
What are the key properties of N-(9,9-dioctyl-4b,8a-dihydrofluoren-2-yl)-N-(4-iodophenyl)-9,9-dioctylfluoren-2-amine?
N-(9,9-dioctyl-4b,8a-dihydrofluoren-2-yl)-N-(4-iodophenyl)-9,9-dioctylfluoren-2-amine has a molecular weight of 998.32 g/mol, XLogP of 21.11, 31 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,9-dioctyl-4b,8a-dihydrofluoren-2-yl)-N-(4-iodophenyl)-9,9-dioctylfluoren-2-amine is sourced from PubChem (CID 89206978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).