N,N-bis(4-benzo[f][1,3]benzoxazol-2-ylphenyl)-4-(1,3-benzoxazol-2-yl)aniline

C47H28N4O3 — CID 163542114

IUPACN,N-bis(4-benzo[f][1,3]benzoxazol-2-ylphenyl)-4-(1,3-benzoxazol-2-yl)aniline
SMILESc1ccc2cc3oc(-c4ccc(N(c5ccc(-c6nc7ccccc7o6)cc5)c5ccc(-c6nc7cc8ccccc8cc7o6)cc5)cc4)nc3cc2c1
InChIInChI=1S/C47H28N4O3/c1-3-9-34-27-43-40(25-32(34)7-1)49-46(53-43)30-15-21-37(22-16-30)51(36-19-13-29(14-20-36)45-48-39-11-5-6-12-42(39)52-45)38-23-17-31(18-24-38)47-50-41-26-33-8-2-4-10-35(33)28-44(41)54-47/h1-28H
InChIKeyFBYWKPDSYPOMMM-UHFFFAOYSA-N
MW696.77 g/mol
LogP12.89
Rot. Bonds6

About N,N-bis(4-benzo[f][1,3]benzoxazol-2-ylphenyl)-4-(1,3-benzoxazol-2-yl)aniline

N,N-bis(4-benzo[f][1,3]benzoxazol-2-ylphenyl)-4-(1,3-benzoxazol-2-yl)aniline (PubChem CID 163542114) has the molecular formula C47H28N4O3 and a molecular weight of 696.77 g/mol. Its IUPAC name is N,N-bis(4-benzo[f][1,3]benzoxazol-2-ylphenyl)-4-(1,3-benzoxazol-2-yl)aniline.

Molecular Properties

Compound NameN,N-bis(4-benzo[f][1,3]benzoxazol-2-ylphenyl)-4-(1,3-benzoxazol-2-yl)aniline
PubChem CID163542114
Molecular FormulaC47H28N4O3
Molecular Weight696.77 g/mol
Exact Mass696.22
IUPAC NameN,N-bis(4-benzo[f][1,3]benzoxazol-2-ylphenyl)-4-(1,3-benzoxazol-2-yl)aniline
SMILESc1ccc2cc3oc(-c4ccc(N(c5ccc(-c6nc7ccccc7o6)cc5)c5ccc(-c6nc7cc8ccccc8cc7o6)cc5)cc4)nc3cc2c1
InChIInChI=1S/C47H28N4O3/c1-3-9-34-27-43-40(25-32(34)7-1)49-46(53-43)30-15-21-37(22-16-30)51(36-19-13-29(14-20-36)45-48-39-11-5-6-12-42(39)52-45)38-23-17-31(18-24-38)47-50-41-26-33-8-2-4-10-35(33)28-44(41)54-47/h1-28H
InChIKeyFBYWKPDSYPOMMM-UHFFFAOYSA-N
XLogP12.89
TPSA81.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.77
LogP ≤ 512.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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-(4-anthracen-2-ylphenyl)phenyl]-N-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]naphthalen-2-amine
CID 165150218
N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]phenanthren-2-amine
CID 155402825
2-phenyl-N-(2-phenyl-1,3-benzoxazol-6-yl)-N-[4-(2-phenyl-1,3-benzoxazol-5-yl)phenyl]-1,3-benzoxazol-6-amine
CID 163575240
N-phenyl-N-(4-phenylphenyl)-2-[4-(N-(4-phenylphenyl)anilino)phenyl]-1,3-benzoxazol-5-amine
CID 153395125
4-N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-N-naphthalen-1-yl-1-N,1-N-diphenylbenzene-1,4-diamine
CID 59500994
6-naphthalen-2-yl-N,N-bis(4-naphtho[2,1-f][1,3]benzoxazol-9-ylphenyl)naphthalen-2-amine
CID 164939320
N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-phenyl-4-pyrido[2,3-g]quinolin-2-ylaniline
CID 165150202
4-anthracen-2-yl-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-3-isocyanoaniline
CID 165150291
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-[4-[7-(1,3-benzoxazol-2-yl)dibenzofuran-3-yl]phenyl]-N,N-diphenylaniline
CID 171755146

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-benzo[f][1,3]benzoxazol-2-ylphenyl)-4-(1,3-benzoxazol-2-yl)aniline?
The IUPAC name of N,N-bis(4-benzo[f][1,3]benzoxazol-2-ylphenyl)-4-(1,3-benzoxazol-2-yl)aniline (CID 163542114) is N,N-bis(4-benzo[f][1,3]benzoxazol-2-ylphenyl)-4-(1,3-benzoxazol-2-yl)aniline.
What is the SMILES notation for N,N-bis(4-benzo[f][1,3]benzoxazol-2-ylphenyl)-4-(1,3-benzoxazol-2-yl)aniline?
The canonical SMILES for N,N-bis(4-benzo[f][1,3]benzoxazol-2-ylphenyl)-4-(1,3-benzoxazol-2-yl)aniline is c1ccc2cc3oc(-c4ccc(N(c5ccc(-c6nc7ccccc7o6)cc5)c5ccc(-c6nc7cc8ccccc8cc7o6)cc5)cc4)nc3cc2c1.
What is the InChIKey of N,N-bis(4-benzo[f][1,3]benzoxazol-2-ylphenyl)-4-(1,3-benzoxazol-2-yl)aniline?
The InChIKey is FBYWKPDSYPOMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28N4O3/c1-3-9-34-27-43-40(25-32(34)7-1)49-46(53-43)30-15-21-37(22-16-30)51(36-19-13-29(14-20-36)45-48-39-11-5-6-12-42(39)52-45)38-23-17-31(18-24-38)47-50-41-26-33-8-2-4-10-35(33)28-44(41)54-47/h1-28H.
What are the key properties of N,N-bis(4-benzo[f][1,3]benzoxazol-2-ylphenyl)-4-(1,3-benzoxazol-2-yl)aniline?
N,N-bis(4-benzo[f][1,3]benzoxazol-2-ylphenyl)-4-(1,3-benzoxazol-2-yl)aniline has a molecular weight of 696.77 g/mol, XLogP of 12.89, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(4-benzo[f][1,3]benzoxazol-2-ylphenyl)-4-(1,3-benzoxazol-2-yl)aniline is sourced from PubChem (CID 163542114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).