N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]-2,3-dihydro-1-benzofuran-6-amine

C50H33NO2S — CID 168804567

IUPACN-(4-dibenzothiophen-4-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]-2,3-dihydro-1-benzofuran-6-amine
SMILESc1ccc(-c2cccc3c2oc2ccc(-c4ccc(N(c5ccc(-c6cccc7c6sc6ccccc67)cc5)c5ccc6c(c5)OCC6)cc4)cc23)cc1
InChIInChI=1S/C50H33NO2S/c1-2-8-33(9-3-1)40-11-6-13-43-45-30-36(21-27-46(45)53-49(40)43)32-16-22-37(23-17-32)51(39-26-20-35-28-29-52-47(35)31-39)38-24-18-34(19-25-38)41-12-7-14-44-42-10-4-5-15-48(42)54-50(41)44/h1-27,30-31H,28-29H2
InChIKeyLQRWHRITQCWADU-UHFFFAOYSA-N
MW711.89 g/mol
LogP14.36
Rot. Bonds6

About N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]-2,3-dihydro-1-benzofuran-6-amine

N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]-2,3-dihydro-1-benzofuran-6-amine (PubChem CID 168804567) has the molecular formula C50H33NO2S and a molecular weight of 711.89 g/mol. Its IUPAC name is N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]-2,3-dihydro-1-benzofuran-6-amine.

Molecular Properties

Compound NameN-(4-dibenzothiophen-4-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]-2,3-dihydro-1-benzofuran-6-amine
PubChem CID168804567
Molecular FormulaC50H33NO2S
Molecular Weight711.89 g/mol
Exact Mass711.22
IUPAC NameN-(4-dibenzothiophen-4-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]-2,3-dihydro-1-benzofuran-6-amine
SMILESc1ccc(-c2cccc3c2oc2ccc(-c4ccc(N(c5ccc(-c6cccc7c6sc6ccccc67)cc5)c5ccc6c(c5)OCC6)cc4)cc23)cc1
InChIInChI=1S/C50H33NO2S/c1-2-8-33(9-3-1)40-11-6-13-43-45-30-36(21-27-46(45)53-49(40)43)32-16-22-37(23-17-32)51(39-26-20-35-28-29-52-47(35)31-39)38-24-18-34(19-25-38)41-12-7-14-44-42-10-4-5-15-48(42)54-50(41)44/h1-27,30-31H,28-29H2
InChIKeyLQRWHRITQCWADU-UHFFFAOYSA-N
XLogP14.36
TPSA25.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.89
LogP ≤ 514.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzothiophen-3-amine
CID 168804690
4-dibenzofuran-2-yl-N-(4-dibenzofuran-4-ylphenyl)-N-(4-dibenzothiophen-4-ylphenyl)aniline
CID 118406191
N-[4-(6-phenyldibenzofuran-2-yl)phenyl]-N-(6-phenyldibenzothiophen-3-yl)dibenzofuran-2-amine
CID 168805153
N,N-bis[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-4-phenylaniline;7-dibenzofuran-4-yl-N,N-bis(4-phenylphenyl)dibenzothiophen-3-amine;N-(4-dibenzofuran-2-ylphenyl)-N-(4-dibenzothiophen-4-ylphenyl)-4-phenylaniline;N-(4-dibenzofuran-4-ylphenyl)-N-(4-dibenzothiophen-2-ylphenyl)-4-phenylaniline;N-[4-(3-dibenzofuran-4-ylphenyl)phenyl]-N-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-phenylaniline
CID 160895838
N-(4-dibenzofuran-4-ylphenyl)-4-phenyl-N-[4-[3-(6-phenyldibenzofuran-4-yl)phenyl]phenyl]aniline;N-(4-dibenzofuran-4-ylphenyl)-4-phenyl-N-[4-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]aniline;N-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-N-[4-[3-(6-phenyldibenzofuran-4-yl)phenyl]phenyl]aniline;N-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-N-[4-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]aniline
CID 159600768
N-(4-dibenzothiophen-2-ylphenyl)-4-(6-phenyldibenzofuran-2-yl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 168804879
N-(4-dibenzofuran-4-ylphenyl)-N-[4-[3-[4-[4-(4-dibenzothiophen-4-yl-N-(4-dibenzothiophen-4-ylphenyl)anilino)phenyl]dibenzothiophen-1-yl]phenyl]phenyl]-4-phenylaniline
CID 170278959
N-(4-dibenzothiophen-3-ylphenyl)-3,4-diphenyl-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]aniline
CID 168805437
N-[4-(6-phenyldibenzofuran-2-yl)phenyl]-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-4-amine
CID 168804932
N-[4-[4-[9-[4-(4-dibenzofuran-2-yl-N-(4-dibenzofuran-1-ylphenyl)anilino)phenyl]dibenzofuran-4-yl]dibenzofuran-1-yl]phenyl]-N-(4-dibenzofuran-1-ylphenyl)-4-(4-dibenzothiophen-4-ylphenyl)aniline
CID 167213699
N-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-N-[4-(2-phenyldibenzofuran-4-yl)phenyl]aniline
CID 140919340
N-(4-dibenzofuran-2-ylphenyl)-3-dibenzothiophen-4-yl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 118428221

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]-2,3-dihydro-1-benzofuran-6-amine?
The IUPAC name of N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]-2,3-dihydro-1-benzofuran-6-amine (CID 168804567) is N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]-2,3-dihydro-1-benzofuran-6-amine.
What is the SMILES notation for N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]-2,3-dihydro-1-benzofuran-6-amine?
The canonical SMILES for N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]-2,3-dihydro-1-benzofuran-6-amine is c1ccc(-c2cccc3c2oc2ccc(-c4ccc(N(c5ccc(-c6cccc7c6sc6ccccc67)cc5)c5ccc6c(c5)OCC6)cc4)cc23)cc1.
What is the InChIKey of N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]-2,3-dihydro-1-benzofuran-6-amine?
The InChIKey is LQRWHRITQCWADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H33NO2S/c1-2-8-33(9-3-1)40-11-6-13-43-45-30-36(21-27-46(45)53-49(40)43)32-16-22-37(23-17-32)51(39-26-20-35-28-29-52-47(35)31-39)38-24-18-34(19-25-38)41-12-7-14-44-42-10-4-5-15-48(42)54-50(41)44/h1-27,30-31H,28-29H2.
What are the key properties of N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]-2,3-dihydro-1-benzofuran-6-amine?
N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]-2,3-dihydro-1-benzofuran-6-amine has a molecular weight of 711.89 g/mol, XLogP of 14.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]-2,3-dihydro-1-benzofuran-6-amine is sourced from PubChem (CID 168804567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).