N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-(6,7-difluoronaphthalen-1-yl)naphthalen-2-amine

C46H27F2N3O2 — CID 164939096

IUPACN,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-(6,7-difluoronaphthalen-1-yl)naphthalen-2-amine
SMILESFc1cc2cccc(-c3ccc4cc(N(c5ccc(-c6nc7ccccc7o6)cc5)c5ccc(-c6nc7ccccc7o6)cc5)ccc4c3)c2cc1F
InChIInChI=1S/C46H27F2N3O2/c47-39-26-32-6-5-7-37(38(32)27-40(39)48)33-13-12-31-25-36(23-18-30(31)24-33)51(34-19-14-28(15-20-34)45-49-41-8-1-3-10-43(41)52-45)35-21-16-29(17-22-35)46-50-42-9-2-4-11-44(42)53-46/h1-27H
InChIKeyUXWZFLHUEUDCRE-UHFFFAOYSA-N
MW691.74 g/mol
LogP13.02
Rot. Bonds6

About N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-(6,7-difluoronaphthalen-1-yl)naphthalen-2-amine

N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-(6,7-difluoronaphthalen-1-yl)naphthalen-2-amine (PubChem CID 164939096) has the molecular formula C46H27F2N3O2 and a molecular weight of 691.74 g/mol. Its IUPAC name is N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-(6,7-difluoronaphthalen-1-yl)naphthalen-2-amine.

Molecular Properties

Compound NameN,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-(6,7-difluoronaphthalen-1-yl)naphthalen-2-amine
PubChem CID164939096
Molecular FormulaC46H27F2N3O2
Molecular Weight691.74 g/mol
Exact Mass691.21
IUPAC NameN,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-(6,7-difluoronaphthalen-1-yl)naphthalen-2-amine
SMILESFc1cc2cccc(-c3ccc4cc(N(c5ccc(-c6nc7ccccc7o6)cc5)c5ccc(-c6nc7ccccc7o6)cc5)ccc4c3)c2cc1F
InChIInChI=1S/C46H27F2N3O2/c47-39-26-32-6-5-7-37(38(32)27-40(39)48)33-13-12-31-25-36(23-18-30(31)24-33)51(34-19-14-28(15-20-34)45-49-41-8-1-3-10-43(41)52-45)35-21-16-29(17-22-35)46-50-42-9-2-4-11-44(42)53-46/h1-27H
InChIKeyUXWZFLHUEUDCRE-UHFFFAOYSA-N
XLogP13.02
TPSA55.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.74
LogP ≤ 513.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Fluorescent brightener 367
CID 78769
4,4'-Bis(2-benzoxazolyl)stilbene
CID 73744
N-(p-(2-Benzoxazolyl)phenyl)maleimide
CID 85555
Benzoxazole, 2-(4-(2-(4-(2-benzoxazolyl)phenyl)ethenyl)phenyl)-5-methyl-
CID 5761588
4,4'-Bis(5-methyl-2-benzoxazolyl)stilbene
CID 6436901
N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-fluorobenzamide
CID 1101438
((R)-5-Methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-[2-(2-methyl-benzooxazol-6-yl)-ethyl]-amine
CID 10499020
2-[2-[4-[[4-[5-(Carboxymethyl)-1,3-benzoxazol-2-yl]-2-fluorophenyl]carbamoylamino]-3-fluorophenyl]-1,3-benzoxazol-5-yl]acetic acid
CID 135341099
2-[4-[2-[4-(2-Benzoxazolyl)phenyl]ethenyl]phenyl]-5-methylbenzoxazole
CID 111052
2-(3-Benzooxazol-2-yl-phenyl)-isoindole-1,3-dione
CID 728385
N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]naphthalene-2-carboxamide
CID 1364335
N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-1-naphthamide
CID 15991130

Frequently Asked Questions

What is the IUPAC name of N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-(6,7-difluoronaphthalen-1-yl)naphthalen-2-amine?
The IUPAC name of N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-(6,7-difluoronaphthalen-1-yl)naphthalen-2-amine (CID 164939096) is N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-(6,7-difluoronaphthalen-1-yl)naphthalen-2-amine.
What is the SMILES notation for N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-(6,7-difluoronaphthalen-1-yl)naphthalen-2-amine?
The canonical SMILES for N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-(6,7-difluoronaphthalen-1-yl)naphthalen-2-amine is Fc1cc2cccc(-c3ccc4cc(N(c5ccc(-c6nc7ccccc7o6)cc5)c5ccc(-c6nc7ccccc7o6)cc5)ccc4c3)c2cc1F.
What is the InChIKey of N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-(6,7-difluoronaphthalen-1-yl)naphthalen-2-amine?
The InChIKey is UXWZFLHUEUDCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27F2N3O2/c47-39-26-32-6-5-7-37(38(32)27-40(39)48)33-13-12-31-25-36(23-18-30(31)24-33)51(34-19-14-28(15-20-34)45-49-41-8-1-3-10-43(41)52-45)35-21-16-29(17-22-35)46-50-42-9-2-4-11-44(42)53-46/h1-27H.
What are the key properties of N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-(6,7-difluoronaphthalen-1-yl)naphthalen-2-amine?
N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-(6,7-difluoronaphthalen-1-yl)naphthalen-2-amine has a molecular weight of 691.74 g/mol, XLogP of 13.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-(6,7-difluoronaphthalen-1-yl)naphthalen-2-amine is sourced from PubChem (CID 164939096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).