N,N-bis(4-methoxyphenyl)-4-[3-[4-(trifluoromethyl)phenyl]phenanthro[9,10-d]imidazol-2-yl]aniline

C42H30F3N3O2 — CID 171770846

IUPACN,N-bis(4-methoxyphenyl)-4-[3-[4-(trifluoromethyl)phenyl]phenanthro[9,10-d]imidazol-2-yl]aniline
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3nc4c5ccccc5c5ccccc5c4n3-c3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C42H30F3N3O2/c1-49-33-23-19-30(20-24-33)47(31-21-25-34(50-2)26-22-31)29-15-11-27(12-16-29)41-46-39-37-9-5-3-7-35(37)36-8-4-6-10-38(36)40(39)48(41)32-17-13-28(14-18-32)42(43,44)45/h3-26H,1-2H3
InChIKeySZTKCKYDFRGTCJ-UHFFFAOYSA-N
MW665.72 g/mol
LogP11.50
Rot. Bonds7

About N,N-bis(4-methoxyphenyl)-4-[3-[4-(trifluoromethyl)phenyl]phenanthro[9,10-d]imidazol-2-yl]aniline

N,N-bis(4-methoxyphenyl)-4-[3-[4-(trifluoromethyl)phenyl]phenanthro[9,10-d]imidazol-2-yl]aniline (PubChem CID 171770846) has the molecular formula C42H30F3N3O2 and a molecular weight of 665.72 g/mol. Its IUPAC name is N,N-bis(4-methoxyphenyl)-4-[3-[4-(trifluoromethyl)phenyl]phenanthro[9,10-d]imidazol-2-yl]aniline.

Molecular Properties

Compound NameN,N-bis(4-methoxyphenyl)-4-[3-[4-(trifluoromethyl)phenyl]phenanthro[9,10-d]imidazol-2-yl]aniline
PubChem CID171770846
Molecular FormulaC42H30F3N3O2
Molecular Weight665.72 g/mol
Exact Mass665.23
IUPAC NameN,N-bis(4-methoxyphenyl)-4-[3-[4-(trifluoromethyl)phenyl]phenanthro[9,10-d]imidazol-2-yl]aniline
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3nc4c5ccccc5c5ccccc5c4n3-c3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C42H30F3N3O2/c1-49-33-23-19-30(20-24-33)47(31-21-25-34(50-2)26-22-31)29-15-11-27(12-16-29)41-46-39-37-9-5-3-7-35(37)36-8-4-6-10-38(36)40(39)48(41)32-17-13-28(14-18-32)42(43,44)45/h3-26H,1-2H3
InChIKeySZTKCKYDFRGTCJ-UHFFFAOYSA-N
XLogP11.50
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.72
LogP ≤ 511.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-methoxyphenyl)-4-[3-[4-(trifluoromethyl)phenyl]phenanthro[9,10-d]imidazol-2-yl]aniline?
The IUPAC name of N,N-bis(4-methoxyphenyl)-4-[3-[4-(trifluoromethyl)phenyl]phenanthro[9,10-d]imidazol-2-yl]aniline (CID 171770846) is N,N-bis(4-methoxyphenyl)-4-[3-[4-(trifluoromethyl)phenyl]phenanthro[9,10-d]imidazol-2-yl]aniline.
What is the SMILES notation for N,N-bis(4-methoxyphenyl)-4-[3-[4-(trifluoromethyl)phenyl]phenanthro[9,10-d]imidazol-2-yl]aniline?
The canonical SMILES for N,N-bis(4-methoxyphenyl)-4-[3-[4-(trifluoromethyl)phenyl]phenanthro[9,10-d]imidazol-2-yl]aniline is COc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3nc4c5ccccc5c5ccccc5c4n3-c3ccc(C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of N,N-bis(4-methoxyphenyl)-4-[3-[4-(trifluoromethyl)phenyl]phenanthro[9,10-d]imidazol-2-yl]aniline?
The InChIKey is SZTKCKYDFRGTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30F3N3O2/c1-49-33-23-19-30(20-24-33)47(31-21-25-34(50-2)26-22-31)29-15-11-27(12-16-29)41-46-39-37-9-5-3-7-35(37)36-8-4-6-10-38(36)40(39)48(41)32-17-13-28(14-18-32)42(43,44)45/h3-26H,1-2H3.
What are the key properties of N,N-bis(4-methoxyphenyl)-4-[3-[4-(trifluoromethyl)phenyl]phenanthro[9,10-d]imidazol-2-yl]aniline?
N,N-bis(4-methoxyphenyl)-4-[3-[4-(trifluoromethyl)phenyl]phenanthro[9,10-d]imidazol-2-yl]aniline has a molecular weight of 665.72 g/mol, XLogP of 11.50, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(4-methoxyphenyl)-4-[3-[4-(trifluoromethyl)phenyl]phenanthro[9,10-d]imidazol-2-yl]aniline is sourced from PubChem (CID 171770846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).