3-methyl-N-[4-[4-(4-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline

C68H74N2 — CID 23530066

IUPAC3-methyl-N-[4-[4-(4-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(N(c4ccc(C)cc4)c4ccc(-c5ccc(N(c6ccccc6)c6cccc(C)c6)cc5)cc4)cc3)cc21
InChIInChI=1S/C68H74N2/c1-6-8-10-12-14-19-46-68(47-20-15-13-11-9-7-2)66-49-53(5)28-44-64(66)65-45-35-57(50-67(65)68)56-33-42-61(43-34-56)69(59-36-26-51(3)27-37-59)60-38-29-54(30-39-60)55-31-40-62(41-32-55)70(58-23-17-16-18-24-58)63-25-21-22-52(4)48-63/h16-18,21-45,48-50H,6-15,19-20,46-47H2,1-5H3
InChIKeyQHQIQHANLBQSCJ-UHFFFAOYSA-N
MW919.35 g/mol
LogP20.65
Rot. Bonds22

About 3-methyl-N-[4-[4-(4-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline

3-methyl-N-[4-[4-(4-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline (PubChem CID 23530066) has the molecular formula C68H74N2 and a molecular weight of 919.35 g/mol. Its IUPAC name is 3-methyl-N-[4-[4-(4-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline.

Molecular Properties

Compound Name3-methyl-N-[4-[4-(4-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline
PubChem CID23530066
Molecular FormulaC68H74N2
Molecular Weight919.35 g/mol
Exact Mass918.59
IUPAC Name3-methyl-N-[4-[4-(4-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(N(c4ccc(C)cc4)c4ccc(-c5ccc(N(c6ccccc6)c6cccc(C)c6)cc5)cc4)cc3)cc21
InChIInChI=1S/C68H74N2/c1-6-8-10-12-14-19-46-68(47-20-15-13-11-9-7-2)66-49-53(5)28-44-64(66)65-45-35-57(50-67(65)68)56-33-42-61(43-34-56)69(59-36-26-51(3)27-37-59)60-38-29-54(30-39-60)55-31-40-62(41-32-55)70(58-23-17-16-18-24-58)63-25-21-22-52(4)48-63/h16-18,21-45,48-50H,6-15,19-20,46-47H2,1-5H3
InChIKeyQHQIQHANLBQSCJ-UHFFFAOYSA-N
XLogP20.65
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.35
LogP ≤ 520.65
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

N-[4-[9,9-dihexyl-7-[4-(N-(4-methylphenyl)anilino)phenyl]fluoren-2-yl]phenyl]-4-methyl-N-phenylaniline
CID 58251082
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
N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-6,6,12,12-tetrahexyl-8-methyl-N-phenylindeno[1,2-b]fluoren-2-amine
CID 71009487
[4-[4-(N-(9,9-dioctylfluoren-2-yl)-3-methylanilino)phenyl]phenyl]methanol
CID 139983913
ethyl 3-(N-[4-[4-[N-(3-ethoxycarbonylphenyl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)anilino]phenyl]phenyl]-4-methylanilino)benzoate;vanadium
CID 157127023
2-(9,9-dihexylfluoren-2-yl)-7-(9,9-dihexyl-7-methylfluoren-2-yl)-9,9-dihexylfluorene
CID 59512955
2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene
CID 155791402
4-[9,9-dihexyl-7-(4-methylphenyl)fluoren-2-yl]-N,N-dimethylaniline
CID 143848347
4-(4-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]anilino)benzoic acid;6-methyl-2-[4-(N-(3-methylphenyl)anilino)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 91467704
9,9-didodecyl-2,7-diphenylfluorene
CID 139911375
9,9-dihexyl-N,7-dimethyl-N-phenylfluoren-2-amine
CID 58151350

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-[4-(4-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline?
The IUPAC name of 3-methyl-N-[4-[4-(4-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline (CID 23530066) is 3-methyl-N-[4-[4-(4-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline.
What is the SMILES notation for 3-methyl-N-[4-[4-(4-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline?
The canonical SMILES for 3-methyl-N-[4-[4-(4-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline is CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(N(c4ccc(C)cc4)c4ccc(-c5ccc(N(c6ccccc6)c6cccc(C)c6)cc5)cc4)cc3)cc21.
What is the InChIKey of 3-methyl-N-[4-[4-(4-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline?
The InChIKey is QHQIQHANLBQSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H74N2/c1-6-8-10-12-14-19-46-68(47-20-15-13-11-9-7-2)66-49-53(5)28-44-64(66)65-45-35-57(50-67(65)68)56-33-42-61(43-34-56)69(59-36-26-51(3)27-37-59)60-38-29-54(30-39-60)55-31-40-62(41-32-55)70(58-23-17-16-18-24-58)63-25-21-22-52(4)48-63/h16-18,21-45,48-50H,6-15,19-20,46-47H2,1-5H3.
What are the key properties of 3-methyl-N-[4-[4-(4-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline?
3-methyl-N-[4-[4-(4-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline has a molecular weight of 919.35 g/mol, XLogP of 20.65, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-[4-(4-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline is sourced from PubChem (CID 23530066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).