4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-(4-indol-1-ylphenyl)aniline

C40H26N4O2 — CID 166922197

IUPAC4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-(4-indol-1-ylphenyl)aniline
SMILESc1ccc2c(c1)ccn2-c1ccc(N(c2ccc(-c3nc4ccccc4o3)cc2)c2ccc(-c3nc4ccccc4o3)cc2)cc1
InChIInChI=1S/C40H26N4O2/c1-4-10-36-27(7-1)25-26-43(36)30-21-23-33(24-22-30)44(31-17-13-28(14-18-31)39-41-34-8-2-5-11-37(34)45-39)32-19-15-29(16-20-32)40-42-35-9-3-6-12-38(35)46-40/h1-26H
InChIKeyPLFATVMYIFTZTI-UHFFFAOYSA-N
MW594.67 g/mol
LogP10.72
Rot. Bonds6

About 4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-(4-indol-1-ylphenyl)aniline

4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-(4-indol-1-ylphenyl)aniline (PubChem CID 166922197) has the molecular formula C40H26N4O2 and a molecular weight of 594.67 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-(4-indol-1-ylphenyl)aniline.

Molecular Properties

Compound Name4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-(4-indol-1-ylphenyl)aniline
PubChem CID166922197
Molecular FormulaC40H26N4O2
Molecular Weight594.67 g/mol
Exact Mass594.21
IUPAC Name4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-(4-indol-1-ylphenyl)aniline
SMILESc1ccc2c(c1)ccn2-c1ccc(N(c2ccc(-c3nc4ccccc4o3)cc2)c2ccc(-c3nc4ccccc4o3)cc2)cc1
InChIInChI=1S/C40H26N4O2/c1-4-10-36-27(7-1)25-26-43(36)30-21-23-33(24-22-30)44(31-17-13-28(14-18-31)39-41-34-8-2-5-11-37(34)45-39)32-19-15-29(16-20-32)40-42-35-9-3-6-12-38(35)46-40/h1-26H
InChIKeyPLFATVMYIFTZTI-UHFFFAOYSA-N
XLogP10.72
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.67
LogP ≤ 510.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-indol-1-ylphenyl)-1,3-benzoxazole
CID 150646214
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,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-4-(4-phenylphenyl)aniline
CID 155402925
N,N-bis(4-benzo[f][1,3]benzoxazol-2-ylphenyl)-4-(1,3-benzoxazol-2-yl)aniline
CID 163542114
9-[4-(1,3-benzoxazol-2-yl)phenyl]-N-[9-[4-(1,3-benzoxazol-2-yl)phenyl]carbazol-3-yl]-N-phenylcarbazol-3-amine
CID 126585578
4-(1,3-benzoxazol-2-yl)-N-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-N-phenylaniline
CID 59500916
N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-phenyl-9-(4-phenylphenyl)carbazol-3-amine
CID 59500988
2-(4-pyrrol-1-ylphenyl)-1,3-benzoxazole
CID 91677444
N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]phenanthren-2-amine
CID 155402825
N-[4-(4-anthracen-2-ylphenyl)phenyl]-N-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]naphthalen-2-amine
CID 165150218
4-N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-N-naphthalen-1-yl-1-N,1-N-diphenylbenzene-1,4-diamine
CID 59500994
7-(benzotriazol-2-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]phenanthren-2-amine
CID 170404811

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-(4-indol-1-ylphenyl)aniline?
The IUPAC name of 4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-(4-indol-1-ylphenyl)aniline (CID 166922197) is 4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-(4-indol-1-ylphenyl)aniline.
What is the SMILES notation for 4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-(4-indol-1-ylphenyl)aniline?
The canonical SMILES for 4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-(4-indol-1-ylphenyl)aniline is c1ccc2c(c1)ccn2-c1ccc(N(c2ccc(-c3nc4ccccc4o3)cc2)c2ccc(-c3nc4ccccc4o3)cc2)cc1.
What is the InChIKey of 4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-(4-indol-1-ylphenyl)aniline?
The InChIKey is PLFATVMYIFTZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N4O2/c1-4-10-36-27(7-1)25-26-43(36)30-21-23-33(24-22-30)44(31-17-13-28(14-18-31)39-41-34-8-2-5-11-37(34)45-39)32-19-15-29(16-20-32)40-42-35-9-3-6-12-38(35)46-40/h1-26H.
What are the key properties of 4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-(4-indol-1-ylphenyl)aniline?
4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-(4-indol-1-ylphenyl)aniline has a molecular weight of 594.67 g/mol, XLogP of 10.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-(4-indol-1-ylphenyl)aniline is sourced from PubChem (CID 166922197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).