N-[2-[3-(3-dibenzothiophen-1-yl-2-methylphenyl)-4-phenylphenyl]phenyl]dibenzofuran-1-amine

C49H33NOS — CID 163843574

IUPACN-[2-[3-(3-dibenzothiophen-1-yl-2-methylphenyl)-4-phenylphenyl]phenyl]dibenzofuran-1-amine
SMILESCc1c(-c2cc(-c3ccccc3Nc3cccc4oc5ccccc5c34)ccc2-c2ccccc2)cccc1-c1cccc2sc3ccccc3c12
InChIInChI=1S/C49H33NOS/c1-31-34(38-21-12-27-47-48(38)40-18-7-10-26-46(40)52-47)19-11-20-35(31)41-30-33(28-29-36(41)32-14-3-2-4-15-32)37-16-5-8-22-42(37)50-43-23-13-25-45-49(43)39-17-6-9-24-44(39)51-45/h2-30,50H,1H3
InChIKeyOODSTIBLMLIDLS-UHFFFAOYSA-N
MW683.88 g/mol
LogP14.67
Rot. Bonds6

About N-[2-[3-(3-dibenzothiophen-1-yl-2-methylphenyl)-4-phenylphenyl]phenyl]dibenzofuran-1-amine

N-[2-[3-(3-dibenzothiophen-1-yl-2-methylphenyl)-4-phenylphenyl]phenyl]dibenzofuran-1-amine (PubChem CID 163843574) has the molecular formula C49H33NOS and a molecular weight of 683.88 g/mol. Its IUPAC name is N-[2-[3-(3-dibenzothiophen-1-yl-2-methylphenyl)-4-phenylphenyl]phenyl]dibenzofuran-1-amine.

Molecular Properties

Compound NameN-[2-[3-(3-dibenzothiophen-1-yl-2-methylphenyl)-4-phenylphenyl]phenyl]dibenzofuran-1-amine
PubChem CID163843574
Molecular FormulaC49H33NOS
Molecular Weight683.88 g/mol
Exact Mass683.23
IUPAC NameN-[2-[3-(3-dibenzothiophen-1-yl-2-methylphenyl)-4-phenylphenyl]phenyl]dibenzofuran-1-amine
SMILESCc1c(-c2cc(-c3ccccc3Nc3cccc4oc5ccccc5c34)ccc2-c2ccccc2)cccc1-c1cccc2sc3ccccc3c12
InChIInChI=1S/C49H33NOS/c1-31-34(38-21-12-27-47-48(38)40-18-7-10-26-46(40)52-47)19-11-20-35(31)41-30-33(28-29-36(41)32-14-3-2-4-15-32)37-16-5-8-22-42(37)50-43-23-13-25-45-49(43)39-17-6-9-24-44(39)51-45/h2-30,50H,1H3
InChIKeyOODSTIBLMLIDLS-UHFFFAOYSA-N
XLogP14.67
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.88
LogP ≤ 514.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,4-diphenylphenyl)dibenzofuran-1-amine
CID 176844480
1-dibenzofuran-1-yl-3-(3,4-diphenylphenyl)dibenzofuran;1-dibenzothiophen-1-yl-3-(2,4-diphenylphenyl)dibenzofuran;1-[3-(3,5-diphenylphenyl)dibenzothiophen-1-yl]dibenzofuran
CID 165081711
8-phenyl-N-[2-(4-phenylnaphthalen-1-yl)phenyl]dibenzofuran-1-amine
CID 176760060
N-(4-dibenzofuran-4-ylphenyl)dibenzothiophen-1-amine
CID 165071492
1-(3-methyl-4-phenylphenyl)dibenzothiophene
CID 146397546
3-dibenzothiophen-1-yl-7-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)dibenzofuran
CID 177298306
2-[4-(4-dibenzothiophen-1-yldibenzofuran-1-yl)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 155079040
2-dibenzofuran-2-yl-4-[4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 155079039
2-(1-dibenzothiophen-1-yldibenzofuran-4-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 155078795
2-dibenzofuran-1-yl-4-phenyl-6-[8-[2-(2-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 140946542
N-(4-dibenzofuran-1-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)-4-[4-(4-phenyldibenzofuran-1-yl)phenyl]aniline
CID 164835646
N-(3-dibenzothiophen-2-ylphenyl)-9-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-amine
CID 163448501

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(3-dibenzothiophen-1-yl-2-methylphenyl)-4-phenylphenyl]phenyl]dibenzofuran-1-amine?
The IUPAC name of N-[2-[3-(3-dibenzothiophen-1-yl-2-methylphenyl)-4-phenylphenyl]phenyl]dibenzofuran-1-amine (CID 163843574) is N-[2-[3-(3-dibenzothiophen-1-yl-2-methylphenyl)-4-phenylphenyl]phenyl]dibenzofuran-1-amine.
What is the SMILES notation for N-[2-[3-(3-dibenzothiophen-1-yl-2-methylphenyl)-4-phenylphenyl]phenyl]dibenzofuran-1-amine?
The canonical SMILES for N-[2-[3-(3-dibenzothiophen-1-yl-2-methylphenyl)-4-phenylphenyl]phenyl]dibenzofuran-1-amine is Cc1c(-c2cc(-c3ccccc3Nc3cccc4oc5ccccc5c34)ccc2-c2ccccc2)cccc1-c1cccc2sc3ccccc3c12.
What is the InChIKey of N-[2-[3-(3-dibenzothiophen-1-yl-2-methylphenyl)-4-phenylphenyl]phenyl]dibenzofuran-1-amine?
The InChIKey is OODSTIBLMLIDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33NOS/c1-31-34(38-21-12-27-47-48(38)40-18-7-10-26-46(40)52-47)19-11-20-35(31)41-30-33(28-29-36(41)32-14-3-2-4-15-32)37-16-5-8-22-42(37)50-43-23-13-25-45-49(43)39-17-6-9-24-44(39)51-45/h2-30,50H,1H3.
What are the key properties of N-[2-[3-(3-dibenzothiophen-1-yl-2-methylphenyl)-4-phenylphenyl]phenyl]dibenzofuran-1-amine?
N-[2-[3-(3-dibenzothiophen-1-yl-2-methylphenyl)-4-phenylphenyl]phenyl]dibenzofuran-1-amine has a molecular weight of 683.88 g/mol, XLogP of 14.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(3-dibenzothiophen-1-yl-2-methylphenyl)-4-phenylphenyl]phenyl]dibenzofuran-1-amine is sourced from PubChem (CID 163843574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).