N,N-dibenzyl-9,9-didodecyl-7-(5-methylthiophen-2-yl)fluoren-2-amine

C56H75NS — CID 118066966

IUPACN,N-dibenzyl-9,9-didodecyl-7-(5-methylthiophen-2-yl)fluoren-2-amine
SMILESCCCCCCCCCCCCC1(CCCCCCCCCCCC)c2cc(-c3ccc(C)s3)ccc2-c2ccc(N(Cc3ccccc3)Cc3ccccc3)cc21
InChIInChI=1S/C56H75NS/c1-4-6-8-10-12-14-16-18-20-28-40-56(41-29-21-19-17-15-13-11-9-7-5-2)53-42-49(55-39-34-46(3)58-55)35-37-51(53)52-38-36-50(43-54(52)56)57(44-47-30-24-22-25-31-47)45-48-32-26-23-27-33-48/h22-27,30-39,42-43H,4-21,28-29,40-41,44-45H2,1-3H3
InChIKeyCRRSZMHNEBHCHU-UHFFFAOYSA-N
MW794.29 g/mol
LogP17.82
Rot. Bonds28

About N,N-dibenzyl-9,9-didodecyl-7-(5-methylthiophen-2-yl)fluoren-2-amine

N,N-dibenzyl-9,9-didodecyl-7-(5-methylthiophen-2-yl)fluoren-2-amine (PubChem CID 118066966) has the molecular formula C56H75NS and a molecular weight of 794.29 g/mol. Its IUPAC name is N,N-dibenzyl-9,9-didodecyl-7-(5-methylthiophen-2-yl)fluoren-2-amine.

Molecular Properties

Compound NameN,N-dibenzyl-9,9-didodecyl-7-(5-methylthiophen-2-yl)fluoren-2-amine
PubChem CID118066966
Molecular FormulaC56H75NS
Molecular Weight794.29 g/mol
Exact Mass793.56
IUPAC NameN,N-dibenzyl-9,9-didodecyl-7-(5-methylthiophen-2-yl)fluoren-2-amine
SMILESCCCCCCCCCCCCC1(CCCCCCCCCCCC)c2cc(-c3ccc(C)s3)ccc2-c2ccc(N(Cc3ccccc3)Cc3ccccc3)cc21
InChIInChI=1S/C56H75NS/c1-4-6-8-10-12-14-16-18-20-28-40-56(41-29-21-19-17-15-13-11-9-7-5-2)53-42-49(55-39-34-46(3)58-55)35-37-51(53)52-38-36-50(43-54(52)56)57(44-47-30-24-22-25-31-47)45-48-32-26-23-27-33-48/h22-27,30-39,42-43H,4-21,28-29,40-41,44-45H2,1-3H3
InChIKeyCRRSZMHNEBHCHU-UHFFFAOYSA-N
XLogP17.82
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.29
LogP ≤ 517.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[9,9-didecyl-7-(5-methylthiophen-2-yl)fluoren-2-yl]-5-methylthiophene
CID 21350992
2-[9,9-dihexyl-7-[5-(4-methylphenyl)thiophen-2-yl]fluoren-2-yl]-5-phenylthiophene
CID 132550965
2,5-bis(9,9-dioctylfluoren-2-yl)thiophene
CID 122383258
2-(5-hexylthiophen-2-yl)-5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophene;2-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5-[5-[5-[7-(5-methylthiophen-2-yl)-9,9-dioctylfluoren-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 159312204
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
N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-N-[4-(5-methylthiophen-2-yl)phenyl]naphthalen-1-amine
CID 58793307
N-[4-[9,9-dihexyl-7-[4-(N-(4-methylphenyl)anilino)phenyl]fluoren-2-yl]phenyl]-4-methyl-N-phenylaniline
CID 58251082
5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-dipentylquinoxaline
CID 58500683
9,9-didodecyl-2,7-diphenylfluorene
CID 139911375
2-bromo-5-[5-[5-[7-[5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-9,9-dihexylfluoren-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 102154439
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

Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-9,9-didodecyl-7-(5-methylthiophen-2-yl)fluoren-2-amine?
The IUPAC name of N,N-dibenzyl-9,9-didodecyl-7-(5-methylthiophen-2-yl)fluoren-2-amine (CID 118066966) is N,N-dibenzyl-9,9-didodecyl-7-(5-methylthiophen-2-yl)fluoren-2-amine.
What is the SMILES notation for N,N-dibenzyl-9,9-didodecyl-7-(5-methylthiophen-2-yl)fluoren-2-amine?
The canonical SMILES for N,N-dibenzyl-9,9-didodecyl-7-(5-methylthiophen-2-yl)fluoren-2-amine is CCCCCCCCCCCCC1(CCCCCCCCCCCC)c2cc(-c3ccc(C)s3)ccc2-c2ccc(N(Cc3ccccc3)Cc3ccccc3)cc21.
What is the InChIKey of N,N-dibenzyl-9,9-didodecyl-7-(5-methylthiophen-2-yl)fluoren-2-amine?
The InChIKey is CRRSZMHNEBHCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H75NS/c1-4-6-8-10-12-14-16-18-20-28-40-56(41-29-21-19-17-15-13-11-9-7-5-2)53-42-49(55-39-34-46(3)58-55)35-37-51(53)52-38-36-50(43-54(52)56)57(44-47-30-24-22-25-31-47)45-48-32-26-23-27-33-48/h22-27,30-39,42-43H,4-21,28-29,40-41,44-45H2,1-3H3.
What are the key properties of N,N-dibenzyl-9,9-didodecyl-7-(5-methylthiophen-2-yl)fluoren-2-amine?
N,N-dibenzyl-9,9-didodecyl-7-(5-methylthiophen-2-yl)fluoren-2-amine has a molecular weight of 794.29 g/mol, XLogP of 17.82, 28 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-9,9-didodecyl-7-(5-methylthiophen-2-yl)fluoren-2-amine is sourced from PubChem (CID 118066966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).