3-N,3-N-bis(4-methylphenyl)-9-N,9-N-bis[4-(trifluoromethoxy)phenyl]perylene-3,9-diamine

C48H32F6N2O2 — CID 20710057

IUPAC3-N,3-N-bis(4-methylphenyl)-9-N,9-N-bis[4-(trifluoromethoxy)phenyl]perylene-3,9-diamine
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc3c4cccc5c(N(c6ccc(OC(F)(F)F)cc6)c6ccc(OC(F)(F)F)cc6)ccc(c6cccc2c63)c54)cc1
InChIInChI=1S/C48H32F6N2O2/c1-29-9-13-31(14-10-29)55(32-15-11-30(2)12-16-32)43-27-25-39-38-6-4-8-42-44(28-26-40(46(38)42)37-5-3-7-41(43)45(37)39)56(33-17-21-35(22-18-33)57-47(49,50)51)34-19-23-36(24-20-34)58-48(52,53)54/h3-28H,1-2H3
InChIKeyQFSPQEYQCWDZMG-UHFFFAOYSA-N
MW782.78 g/mol
LogP15.09
Rot. Bonds8

About 3-N,3-N-bis(4-methylphenyl)-9-N,9-N-bis[4-(trifluoromethoxy)phenyl]perylene-3,9-diamine

3-N,3-N-bis(4-methylphenyl)-9-N,9-N-bis[4-(trifluoromethoxy)phenyl]perylene-3,9-diamine (PubChem CID 20710057) has the molecular formula C48H32F6N2O2 and a molecular weight of 782.78 g/mol. Its IUPAC name is 3-N,3-N-bis(4-methylphenyl)-9-N,9-N-bis[4-(trifluoromethoxy)phenyl]perylene-3,9-diamine.

Molecular Properties

Compound Name3-N,3-N-bis(4-methylphenyl)-9-N,9-N-bis[4-(trifluoromethoxy)phenyl]perylene-3,9-diamine
PubChem CID20710057
Molecular FormulaC48H32F6N2O2
Molecular Weight782.78 g/mol
Exact Mass782.24
IUPAC Name3-N,3-N-bis(4-methylphenyl)-9-N,9-N-bis[4-(trifluoromethoxy)phenyl]perylene-3,9-diamine
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc3c4cccc5c(N(c6ccc(OC(F)(F)F)cc6)c6ccc(OC(F)(F)F)cc6)ccc(c6cccc2c63)c54)cc1
InChIInChI=1S/C48H32F6N2O2/c1-29-9-13-31(14-10-29)55(32-15-11-30(2)12-16-32)43-27-25-39-38-6-4-8-42-44(28-26-40(46(38)42)37-5-3-7-41(43)45(37)39)56(33-17-21-35(22-18-33)57-47(49,50)51)34-19-23-36(24-20-34)58-48(52,53)54/h3-28H,1-2H3
InChIKeyQFSPQEYQCWDZMG-UHFFFAOYSA-N
XLogP15.09
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.78
LogP ≤ 515.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(1,1'-Biphenyl)-4,4'-diamine, N4,N4,N4',N4'-tetrakis(4-methoxyphenyl)-
CID 23069933
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(S)-4'-(3,5-Di-tert-butyl-4-methoxyphenyl)-2,6-bis{3,3'',5,5''-tetrakis(trifluoromethyl)-[1,1':3',1''-terphenyl]-5'-yl}-3,5-dihydrospiro[dinaphtho-[2,1-c:1',2'-e]azepine-4,1'-piperazin]-1'-ium bromide
CID 70680531
N,N-bis(4-methoxyphenyl)-4-(2,4,6-tritert-butylphenyl)phosphanylidenephosphanyl-3,5-bis(2,4,6-trimethylphenyl)aniline
CID 15441201
4-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-N,N-bis(4-methoxyphenyl)aniline
CID 18996630
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CID 20665545
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CID 22973981
N,N'-[Ethene-1,2-diyldi(4,1-phenylene)]bis[4-methoxy-N-(4-methoxyphenyl)aniline]
CID 53867559
1,4-Bis[4-[bis(4-methoxyphenyl)amino]styryl]benzene
CID 54000014
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CID 58883931
2-N,7-N-bis(4-methoxyphenyl)-2-N,7-N-diphenylpyrene-2,7-diamine
CID 59260442

Frequently Asked Questions

What is the IUPAC name of 3-N,3-N-bis(4-methylphenyl)-9-N,9-N-bis[4-(trifluoromethoxy)phenyl]perylene-3,9-diamine?
The IUPAC name of 3-N,3-N-bis(4-methylphenyl)-9-N,9-N-bis[4-(trifluoromethoxy)phenyl]perylene-3,9-diamine (CID 20710057) is 3-N,3-N-bis(4-methylphenyl)-9-N,9-N-bis[4-(trifluoromethoxy)phenyl]perylene-3,9-diamine.
What is the SMILES notation for 3-N,3-N-bis(4-methylphenyl)-9-N,9-N-bis[4-(trifluoromethoxy)phenyl]perylene-3,9-diamine?
The canonical SMILES for 3-N,3-N-bis(4-methylphenyl)-9-N,9-N-bis[4-(trifluoromethoxy)phenyl]perylene-3,9-diamine is Cc1ccc(N(c2ccc(C)cc2)c2ccc3c4cccc5c(N(c6ccc(OC(F)(F)F)cc6)c6ccc(OC(F)(F)F)cc6)ccc(c6cccc2c63)c54)cc1.
What is the InChIKey of 3-N,3-N-bis(4-methylphenyl)-9-N,9-N-bis[4-(trifluoromethoxy)phenyl]perylene-3,9-diamine?
The InChIKey is QFSPQEYQCWDZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32F6N2O2/c1-29-9-13-31(14-10-29)55(32-15-11-30(2)12-16-32)43-27-25-39-38-6-4-8-42-44(28-26-40(46(38)42)37-5-3-7-41(43)45(37)39)56(33-17-21-35(22-18-33)57-47(49,50)51)34-19-23-36(24-20-34)58-48(52,53)54/h3-28H,1-2H3.
What are the key properties of 3-N,3-N-bis(4-methylphenyl)-9-N,9-N-bis[4-(trifluoromethoxy)phenyl]perylene-3,9-diamine?
3-N,3-N-bis(4-methylphenyl)-9-N,9-N-bis[4-(trifluoromethoxy)phenyl]perylene-3,9-diamine has a molecular weight of 782.78 g/mol, XLogP of 15.09, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,3-N-bis(4-methylphenyl)-9-N,9-N-bis[4-(trifluoromethoxy)phenyl]perylene-3,9-diamine is sourced from PubChem (CID 20710057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).