N-[4-(2-phenyl-1,3-benzoxazol-7-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine

C43H28N2OS — CID 176785597

IUPACN-[4-(2-phenyl-1,3-benzoxazol-7-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4cccc5nc(-c6ccccc6)oc45)cc3)c3ccc4c(c3)sc3ccccc34)cc2)cc1
InChIInChI=1S/C43H28N2OS/c1-3-10-29(11-4-1)30-18-22-33(23-19-30)45(35-26-27-38-37-14-7-8-17-40(37)47-41(38)28-35)34-24-20-31(21-25-34)36-15-9-16-39-42(36)46-43(44-39)32-12-5-2-6-13-32/h1-28H
InChIKeyOVGHXVCIAMYVOK-UHFFFAOYSA-N
MW620.78 g/mol
LogP12.67
Rot. Bonds6

About N-[4-(2-phenyl-1,3-benzoxazol-7-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine

N-[4-(2-phenyl-1,3-benzoxazol-7-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine (PubChem CID 176785597) has the molecular formula C43H28N2OS and a molecular weight of 620.78 g/mol. Its IUPAC name is N-[4-(2-phenyl-1,3-benzoxazol-7-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine.

Molecular Properties

Compound NameN-[4-(2-phenyl-1,3-benzoxazol-7-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
PubChem CID176785597
Molecular FormulaC43H28N2OS
Molecular Weight620.78 g/mol
Exact Mass620.19
IUPAC NameN-[4-(2-phenyl-1,3-benzoxazol-7-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4cccc5nc(-c6ccccc6)oc45)cc3)c3ccc4c(c3)sc3ccccc34)cc2)cc1
InChIInChI=1S/C43H28N2OS/c1-3-10-29(11-4-1)30-18-22-33(23-19-30)45(35-26-27-38-37-14-7-8-17-40(37)47-41(38)28-35)34-24-20-31(21-25-34)36-15-9-16-39-42(36)46-43(44-39)32-12-5-2-6-13-32/h1-28H
InChIKeyOVGHXVCIAMYVOK-UHFFFAOYSA-N
XLogP12.67
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.78
LogP ≤ 512.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-7-yl)phenyl]dibenzothiophen-2-amine
CID 170395497
N-dibenzothiophen-3-yl-5-phenyl-N-(4-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-18-amine
CID 176631395
N-dibenzothiophen-3-yl-2-phenyl-N-(4-phenylphenyl)naphtho[2,1-g][1,3]benzoxazol-10-amine
CID 155473862
N-dibenzothiophen-3-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-5-yl)phenyl]dibenzothiophen-3-amine
CID 167123026
N-(4-naphthalen-1-ylphenyl)-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-9-yl)phenyl]dibenzothiophen-3-amine
CID 167124823
N-(4-dibenzothiophen-1-ylphenyl)-N,2-diphenylbenzo[g][1,3]benzoxazol-7-amine
CID 171410430
N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-8-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 167123231
N-phenyl-3-(2-phenyl-1,3-benzoxazol-7-yl)-N-(4-phenylphenyl)aniline
CID 176785674
9-(1,3-benzoxazol-2-yl)-N-dibenzothiophen-3-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-3-amine
CID 177081805
N-phenyl-N-[4-[6-(N-(4-phenylphenyl)anilino)naphthalen-1-yl]phenyl]dibenzothiophen-3-amine
CID 166917554
N-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-9-yl)phenyl]dibenzothiophen-3-amine
CID 167123703
N-phenyl-N-[4-[5-(2-phenyl-1,3-benzoxazol-7-yl)naphtho[1,2-b][1]benzofuran-9-yl]phenyl]dibenzothiophen-2-amine
CID 171754872

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-phenyl-1,3-benzoxazol-7-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine?
The IUPAC name of N-[4-(2-phenyl-1,3-benzoxazol-7-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine (CID 176785597) is N-[4-(2-phenyl-1,3-benzoxazol-7-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine.
What is the SMILES notation for N-[4-(2-phenyl-1,3-benzoxazol-7-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine?
The canonical SMILES for N-[4-(2-phenyl-1,3-benzoxazol-7-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine is c1ccc(-c2ccc(N(c3ccc(-c4cccc5nc(-c6ccccc6)oc45)cc3)c3ccc4c(c3)sc3ccccc34)cc2)cc1.
What is the InChIKey of N-[4-(2-phenyl-1,3-benzoxazol-7-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine?
The InChIKey is OVGHXVCIAMYVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28N2OS/c1-3-10-29(11-4-1)30-18-22-33(23-19-30)45(35-26-27-38-37-14-7-8-17-40(37)47-41(38)28-35)34-24-20-31(21-25-34)36-15-9-16-39-42(36)46-43(44-39)32-12-5-2-6-13-32/h1-28H.
What are the key properties of N-[4-(2-phenyl-1,3-benzoxazol-7-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine?
N-[4-(2-phenyl-1,3-benzoxazol-7-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine has a molecular weight of 620.78 g/mol, XLogP of 12.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-phenyl-1,3-benzoxazol-7-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine is sourced from PubChem (CID 176785597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).