N-[3-[4-(2H-benzimidazol-4-yl)phenyl]phenyl]-3-phenylaniline;3-(1,3-benzothiazol-2-yl)-N-phenylaniline;3-(1,3-benzoxazol-2-yl)-N-phenylaniline;N-[4-(1,3-benzoxazol-2-yl)phenyl]dibenzothiophen-2-amine

C94H67N9O2S2 — CID 164991563

IUPACN-[3-[4-(2H-benzimidazol-4-yl)phenyl]phenyl]-3-phenylaniline;3-(1,3-benzothiazol-2-yl)-N-phenylaniline;3-(1,3-benzoxazol-2-yl)-N-phenylaniline;N-[4-(1,3-benzoxazol-2-yl)phenyl]dibenzothiophen-2-amine
SMILESc1ccc(-c2cccc(Nc3cccc(-c4ccc(-c5cccc6c5=NCN=6)cc4)c3)c2)cc1.c1ccc(Nc2cccc(-c3nc4ccccc4o3)c2)cc1.c1ccc(Nc2cccc(-c3nc4ccccc4s3)c2)cc1.c1ccc2oc(-c3ccc(Nc4ccc5sc6ccccc6c5c4)cc3)nc2c1
InChIInChI=1S/C31H23N3.C25H16N2OS.C19H14N2O.C19H14N2S/c1-2-7-22(8-3-1)25-9-4-11-27(19-25)34-28-12-5-10-26(20-28)23-15-17-24(18-16-23)29-13-6-14-30-31(29)33-21-32-30;1-4-8-23-19(5-1)20-15-18(13-14-24(20)29-23)26-17-11-9-16(10-12-17)25-27-21-6-2-3-7-22(21)28-25;2*1-2-8-15(9-3-1)20-16-10-6-7-14(13-16)19-21-17-11-4-5-12-18(17)22-19/h1-20,34H,21H2;1-15,26H;2*1-13,20H
InChIKeyGXWLYWICVYGAAC-UHFFFAOYSA-N
MW1418.76 g/mol
LogP25.19
Rot. Bonds14

About N-[3-[4-(2H-benzimidazol-4-yl)phenyl]phenyl]-3-phenylaniline;3-(1,3-benzothiazol-2-yl)-N-phenylaniline;3-(1,3-benzoxazol-2-yl)-N-phenylaniline;N-[4-(1,3-benzoxazol-2-yl)phenyl]dibenzothiophen-2-amine

N-[3-[4-(2H-benzimidazol-4-yl)phenyl]phenyl]-3-phenylaniline;3-(1,3-benzothiazol-2-yl)-N-phenylaniline;3-(1,3-benzoxazol-2-yl)-N-phenylaniline;N-[4-(1,3-benzoxazol-2-yl)phenyl]dibenzothiophen-2-amine (PubChem CID 164991563) has the molecular formula C94H67N9O2S2 and a molecular weight of 1418.76 g/mol. Its IUPAC name is N-[3-[4-(2H-benzimidazol-4-yl)phenyl]phenyl]-3-phenylaniline;3-(1,3-benzothiazol-2-yl)-N-phenylaniline;3-(1,3-benzoxazol-2-yl)-N-phenylaniline;N-[4-(1,3-benzoxazol-2-yl)phenyl]dibenzothiophen-2-amine.

Molecular Properties

Compound NameN-[3-[4-(2H-benzimidazol-4-yl)phenyl]phenyl]-3-phenylaniline;3-(1,3-benzothiazol-2-yl)-N-phenylaniline;3-(1,3-benzoxazol-2-yl)-N-phenylaniline;N-[4-(1,3-benzoxazol-2-yl)phenyl]dibenzothiophen-2-amine
PubChem CID164991563
Molecular FormulaC94H67N9O2S2
Molecular Weight1418.76 g/mol
Exact Mass1417.49
IUPAC NameN-[3-[4-(2H-benzimidazol-4-yl)phenyl]phenyl]-3-phenylaniline;3-(1,3-benzothiazol-2-yl)-N-phenylaniline;3-(1,3-benzoxazol-2-yl)-N-phenylaniline;N-[4-(1,3-benzoxazol-2-yl)phenyl]dibenzothiophen-2-amine
SMILESc1ccc(-c2cccc(Nc3cccc(-c4ccc(-c5cccc6c5=NCN=6)cc4)c3)c2)cc1.c1ccc(Nc2cccc(-c3nc4ccccc4o3)c2)cc1.c1ccc(Nc2cccc(-c3nc4ccccc4s3)c2)cc1.c1ccc2oc(-c3ccc(Nc4ccc5sc6ccccc6c5c4)cc3)nc2c1
InChIInChI=1S/C31H23N3.C25H16N2OS.C19H14N2O.C19H14N2S/c1-2-7-22(8-3-1)25-9-4-11-27(19-25)34-28-12-5-10-26(20-28)23-15-17-24(18-16-23)29-13-6-14-30-31(29)33-21-32-30;1-4-8-23-19(5-1)20-15-18(13-14-24(20)29-23)26-17-11-9-16(10-12-17)25-27-21-6-2-3-7-22(21)28-25;2*1-2-8-15(9-3-1)20-16-10-6-7-14(13-16)19-21-17-11-4-5-12-18(17)22-19/h1-20,34H,21H2;1-15,26H;2*1-13,20H
InChIKeyGXWLYWICVYGAAC-UHFFFAOYSA-N
XLogP25.19
TPSA137.79 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001418.76
LogP ≤ 525.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze N-[3-[4-(2H-benzimidazol-4-yl)phenyl]phenyl]-3-phenylaniline;3-(1,3-benzothiazol-2-yl)-N-phenylaniline;3-(1,3-benzoxazol-2-yl)-N-phenylaniline;N-[4-(1,3-benzoxazol-2-yl)phenyl]dibenzothiophen-2-amine with MolForge

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Related Compounds

N-(4-naphthalen-1-ylphenyl)dibenzothiophen-2-amine;N-(3-phenylphenyl)dibenzothiophen-2-amine;N-(4-phenylphenyl)dibenzothiophen-2-amine;N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 164973575
2-[3-[6-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole
CID 155357093
2-[4-[3-(1,3-benzothiazol-2-yl)-5-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
CID 167017597
3-N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-N,6-N,6-N,8-tetraphenyldibenzothiophene-3,6-diamine;2-N,2-N,6-N,6-N-tetrakis[4-(1,3-benzoxazol-2-yl)phenyl]-8-dibenzofuran-1-yldibenzothiophene-2,6-diamine
CID 165091402
N-[4-(1,3-benzothiazol-2-yl)phenyl]dibenzothiophen-3-amine
CID 166918168
2-[4-(2,8-diphenyldibenzothiophen-4-yl)phenyl]-1,3-benzoxazole
CID 67608627
2-[4-[6-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole
CID 155356881
N-(3-dibenzothiophen-2-ylphenyl)-9-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-amine
CID 163448501
2-[3-[9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole
CID 153029194
2-[4-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole
CID 148923539
2-[6-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]-6-phenyl-1,3-benzoxazole
CID 155357200
N-phenyl-4-[4-(2-phenyl-1,3-benzoxazol-6-yl)phenyl]aniline
CID 170716724

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2H-benzimidazol-4-yl)phenyl]phenyl]-3-phenylaniline;3-(1,3-benzothiazol-2-yl)-N-phenylaniline;3-(1,3-benzoxazol-2-yl)-N-phenylaniline;N-[4-(1,3-benzoxazol-2-yl)phenyl]dibenzothiophen-2-amine?
The IUPAC name of N-[3-[4-(2H-benzimidazol-4-yl)phenyl]phenyl]-3-phenylaniline;3-(1,3-benzothiazol-2-yl)-N-phenylaniline;3-(1,3-benzoxazol-2-yl)-N-phenylaniline;N-[4-(1,3-benzoxazol-2-yl)phenyl]dibenzothiophen-2-amine (CID 164991563) is N-[3-[4-(2H-benzimidazol-4-yl)phenyl]phenyl]-3-phenylaniline;3-(1,3-benzothiazol-2-yl)-N-phenylaniline;3-(1,3-benzoxazol-2-yl)-N-phenylaniline;N-[4-(1,3-benzoxazol-2-yl)phenyl]dibenzothiophen-2-amine.
What is the SMILES notation for N-[3-[4-(2H-benzimidazol-4-yl)phenyl]phenyl]-3-phenylaniline;3-(1,3-benzothiazol-2-yl)-N-phenylaniline;3-(1,3-benzoxazol-2-yl)-N-phenylaniline;N-[4-(1,3-benzoxazol-2-yl)phenyl]dibenzothiophen-2-amine?
The canonical SMILES for N-[3-[4-(2H-benzimidazol-4-yl)phenyl]phenyl]-3-phenylaniline;3-(1,3-benzothiazol-2-yl)-N-phenylaniline;3-(1,3-benzoxazol-2-yl)-N-phenylaniline;N-[4-(1,3-benzoxazol-2-yl)phenyl]dibenzothiophen-2-amine is c1ccc(-c2cccc(Nc3cccc(-c4ccc(-c5cccc6c5=NCN=6)cc4)c3)c2)cc1.c1ccc(Nc2cccc(-c3nc4ccccc4o3)c2)cc1.c1ccc(Nc2cccc(-c3nc4ccccc4s3)c2)cc1.c1ccc2oc(-c3ccc(Nc4ccc5sc6ccccc6c5c4)cc3)nc2c1.
What is the InChIKey of N-[3-[4-(2H-benzimidazol-4-yl)phenyl]phenyl]-3-phenylaniline;3-(1,3-benzothiazol-2-yl)-N-phenylaniline;3-(1,3-benzoxazol-2-yl)-N-phenylaniline;N-[4-(1,3-benzoxazol-2-yl)phenyl]dibenzothiophen-2-amine?
The InChIKey is GXWLYWICVYGAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23N3.C25H16N2OS.C19H14N2O.C19H14N2S/c1-2-7-22(8-3-1)25-9-4-11-27(19-25)34-28-12-5-10-26(20-28)23-15-17-24(18-16-23)29-13-6-14-30-31(29)33-21-32-30;1-4-8-23-19(5-1)20-15-18(13-14-24(20)29-23)26-17-11-9-16(10-12-17)25-27-21-6-2-3-7-22(21)28-25;2*1-2-8-15(9-3-1)20-16-10-6-7-14(13-16)19-21-17-11-4-5-12-18(17)22-19/h1-20,34H,21H2;1-15,26H;2*1-13,20H.
What are the key properties of N-[3-[4-(2H-benzimidazol-4-yl)phenyl]phenyl]-3-phenylaniline;3-(1,3-benzothiazol-2-yl)-N-phenylaniline;3-(1,3-benzoxazol-2-yl)-N-phenylaniline;N-[4-(1,3-benzoxazol-2-yl)phenyl]dibenzothiophen-2-amine?
N-[3-[4-(2H-benzimidazol-4-yl)phenyl]phenyl]-3-phenylaniline;3-(1,3-benzothiazol-2-yl)-N-phenylaniline;3-(1,3-benzoxazol-2-yl)-N-phenylaniline;N-[4-(1,3-benzoxazol-2-yl)phenyl]dibenzothiophen-2-amine has a molecular weight of 1418.76 g/mol, XLogP of 25.19, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2H-benzimidazol-4-yl)phenyl]phenyl]-3-phenylaniline;3-(1,3-benzothiazol-2-yl)-N-phenylaniline;3-(1,3-benzoxazol-2-yl)-N-phenylaniline;N-[4-(1,3-benzoxazol-2-yl)phenyl]dibenzothiophen-2-amine is sourced from PubChem (CID 164991563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).