N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(6-bromo-2-phenyldibenzofuran-4-yl)-N-phenylaniline

C43H27BrN2O2 — CID 169040076

IUPACN-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(6-bromo-2-phenyldibenzofuran-4-yl)-N-phenylaniline
SMILESBrc1cccc2c1oc1c(-c3cccc(N(c4ccccc4)c4ccc(-c5nc6ccccc6o5)cc4)c3)cc(-c3ccccc3)cc12
InChIInChI=1S/C43H27BrN2O2/c44-38-18-10-17-35-37-27-31(28-11-3-1-4-12-28)26-36(41(37)48-42(35)38)30-13-9-16-34(25-30)46(32-14-5-2-6-15-32)33-23-21-29(22-24-33)43-45-39-19-7-8-20-40(39)47-43/h1-27H
InChIKeyPALHPWPPKCRGIZ-UHFFFAOYSA-N
MW683.61 g/mol
LogP12.96
Rot. Bonds6

About N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(6-bromo-2-phenyldibenzofuran-4-yl)-N-phenylaniline

N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(6-bromo-2-phenyldibenzofuran-4-yl)-N-phenylaniline (PubChem CID 169040076) has the molecular formula C43H27BrN2O2 and a molecular weight of 683.61 g/mol. Its IUPAC name is N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(6-bromo-2-phenyldibenzofuran-4-yl)-N-phenylaniline.

Molecular Properties

Compound NameN-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(6-bromo-2-phenyldibenzofuran-4-yl)-N-phenylaniline
PubChem CID169040076
Molecular FormulaC43H27BrN2O2
Molecular Weight683.61 g/mol
Exact Mass682.13
IUPAC NameN-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(6-bromo-2-phenyldibenzofuran-4-yl)-N-phenylaniline
SMILESBrc1cccc2c1oc1c(-c3cccc(N(c4ccccc4)c4ccc(-c5nc6ccccc6o5)cc4)c3)cc(-c3ccccc3)cc12
InChIInChI=1S/C43H27BrN2O2/c44-38-18-10-17-35-37-27-31(28-11-3-1-4-12-28)26-36(41(37)48-42(35)38)30-13-9-16-34(25-30)46(32-14-5-2-6-15-32)33-23-21-29(22-24-33)43-45-39-19-7-8-20-40(39)47-43/h1-27H
InChIKeyPALHPWPPKCRGIZ-UHFFFAOYSA-N
XLogP12.96
TPSA42.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.61
LogP ≤ 512.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzoxazol-2-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)dibenzofuran-4-amine
CID 175613378
N-phenyl-3-(2-phenyl-1,3-benzoxazol-7-yl)-N-(4-phenylphenyl)aniline
CID 176785674
N-[4-[9-[4-(1,3-benzoxazol-2-yl)phenyl]naphtho[1,2-b][1]benzofuran-5-yl]phenyl]-N,4-diphenylaniline
CID 171754798
N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-4-(4-phenylphenyl)aniline
CID 155402925
N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-[4-(N-[4-(1,3-benzoxazol-2-yl)phenyl]anilino)phenyl]-N-phenylaniline
CID 59707538
N-[4-[5-(1,3-benzoxazol-2-yl)naphtho[1,2-b][1]benzofuran-9-yl]phenyl]-N,4-diphenylaniline
CID 171754887
N-[4-[4-[4-(1,3-benzoxazol-2-yl)-N-naphthalen-1-ylanilino]phenyl]phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]naphthalen-1-amine;N-[4-[4-[4-[4-(1,3-benzoxazol-2-yl)-N-naphthalen-2-ylanilino]phenyl]phenyl]phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]naphthalen-2-amine;4-[4-(1,3-benzoxazol-2-yl)phenyl]-N-[4-[4-(N-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 159976801
4-N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-N-naphthalen-1-yl-1-N,1-N-diphenylbenzene-1,4-diamine
CID 59500994
9-[4-(1,3-benzoxazol-2-yl)phenyl]-N,N-bis(4-phenylphenyl)dibenzofuran-3-amine
CID 171754195
N-[4-[8-(1,3-benzoxazol-2-yl)naphtho[1,2-b][1]benzofuran-5-yl]phenyl]-N-(4-phenylphenyl)naphthalen-2-amine
CID 171755363
N-phenyl-N-(4-phenylphenyl)-2-[4-(N-(4-phenylphenyl)anilino)phenyl]-1,3-benzoxazol-5-amine
CID 153395125
9-(1,3-benzoxazol-2-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)dibenzofuran-2-amine
CID 177081472

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(6-bromo-2-phenyldibenzofuran-4-yl)-N-phenylaniline?
The IUPAC name of N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(6-bromo-2-phenyldibenzofuran-4-yl)-N-phenylaniline (CID 169040076) is N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(6-bromo-2-phenyldibenzofuran-4-yl)-N-phenylaniline.
What is the SMILES notation for N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(6-bromo-2-phenyldibenzofuran-4-yl)-N-phenylaniline?
The canonical SMILES for N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(6-bromo-2-phenyldibenzofuran-4-yl)-N-phenylaniline is Brc1cccc2c1oc1c(-c3cccc(N(c4ccccc4)c4ccc(-c5nc6ccccc6o5)cc4)c3)cc(-c3ccccc3)cc12.
What is the InChIKey of N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(6-bromo-2-phenyldibenzofuran-4-yl)-N-phenylaniline?
The InChIKey is PALHPWPPKCRGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27BrN2O2/c44-38-18-10-17-35-37-27-31(28-11-3-1-4-12-28)26-36(41(37)48-42(35)38)30-13-9-16-34(25-30)46(32-14-5-2-6-15-32)33-23-21-29(22-24-33)43-45-39-19-7-8-20-40(39)47-43/h1-27H.
What are the key properties of N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(6-bromo-2-phenyldibenzofuran-4-yl)-N-phenylaniline?
N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(6-bromo-2-phenyldibenzofuran-4-yl)-N-phenylaniline has a molecular weight of 683.61 g/mol, XLogP of 12.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(6-bromo-2-phenyldibenzofuran-4-yl)-N-phenylaniline is sourced from PubChem (CID 169040076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).