N,N-bis[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]perylen-3-amine

C48H25F12N — CID 156580224

IUPACN,N-bis[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]perylen-3-amine
SMILESFC(F)(F)c1cc(-c2ccc(N(c3ccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)c3ccc4c5cccc6cccc(c7cccc3c74)c65)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C48H25F12N/c49-45(50,51)31-20-29(21-32(24-31)46(52,53)54)26-10-14-35(15-11-26)61(36-16-12-27(13-17-36)30-22-33(47(55,56)57)25-34(23-30)48(58,59)60)42-19-18-40-38-7-2-5-28-4-1-6-37(43(28)38)39-8-3-9-41(42)44(39)40/h1-25H
InChIKeyJIPNIARUROWJIW-UHFFFAOYSA-N
MW843.71 g/mol
LogP16.62
Rot. Bonds5

About N,N-bis[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]perylen-3-amine

N,N-bis[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]perylen-3-amine (PubChem CID 156580224) has the molecular formula C48H25F12N and a molecular weight of 843.71 g/mol. Its IUPAC name is N,N-bis[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]perylen-3-amine.

Molecular Properties

Compound NameN,N-bis[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]perylen-3-amine
PubChem CID156580224
Molecular FormulaC48H25F12N
Molecular Weight843.71 g/mol
Exact Mass843.18
IUPAC NameN,N-bis[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]perylen-3-amine
SMILESFC(F)(F)c1cc(-c2ccc(N(c3ccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)c3ccc4c5cccc6cccc(c7cccc3c74)c65)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C48H25F12N/c49-45(50,51)31-20-29(21-32(24-31)46(52,53)54)26-10-14-35(15-11-26)61(36-16-12-27(13-17-36)30-22-33(47(55,56)57)25-34(23-30)48(58,59)60)42-19-18-40-38-7-2-5-28-4-1-6-37(43(28)38)39-8-3-9-41(42)44(39)40/h1-25H
InChIKeyJIPNIARUROWJIW-UHFFFAOYSA-N
XLogP16.62
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.71
LogP ≤ 516.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

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CID 22976653
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CID 59029879
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CID 9977215

Frequently Asked Questions

What is the IUPAC name of N,N-bis[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]perylen-3-amine?
The IUPAC name of N,N-bis[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]perylen-3-amine (CID 156580224) is N,N-bis[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]perylen-3-amine.
What is the SMILES notation for N,N-bis[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]perylen-3-amine?
The canonical SMILES for N,N-bis[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]perylen-3-amine is FC(F)(F)c1cc(-c2ccc(N(c3ccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)c3ccc4c5cccc6cccc(c7cccc3c74)c65)cc2)cc(C(F)(F)F)c1.
What is the InChIKey of N,N-bis[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]perylen-3-amine?
The InChIKey is JIPNIARUROWJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H25F12N/c49-45(50,51)31-20-29(21-32(24-31)46(52,53)54)26-10-14-35(15-11-26)61(36-16-12-27(13-17-36)30-22-33(47(55,56)57)25-34(23-30)48(58,59)60)42-19-18-40-38-7-2-5-28-4-1-6-37(43(28)38)39-8-3-9-41(42)44(39)40/h1-25H.
What are the key properties of N,N-bis[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]perylen-3-amine?
N,N-bis[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]perylen-3-amine has a molecular weight of 843.71 g/mol, XLogP of 16.62, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]perylen-3-amine is sourced from PubChem (CID 156580224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).