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

C54H33NOS2 — CID 168804690

IUPACN-(4-dibenzothiophen-4-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzothiophen-3-amine
SMILESc1ccc(-c2cccc3c2oc2ccc(-c4ccc(N(c5ccc(-c6cccc7c6sc6ccccc67)cc5)c5ccc6c(c5)sc5ccccc56)cc4)cc23)cc1
InChIInChI=1S/C54H33NOS2/c1-2-10-35(11-3-1)41-14-8-16-46-48-32-37(24-31-49(48)56-53(41)46)34-20-25-38(26-21-34)55(40-29-30-45-43-12-4-6-18-50(43)57-52(45)33-40)39-27-22-36(23-28-39)42-15-9-17-47-44-13-5-7-19-51(44)58-54(42)47/h1-33H
InChIKeyHWKDFKJKPQHFEL-UHFFFAOYSA-N
MW776.00 g/mol
LogP16.79
Rot. Bonds6

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

N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzothiophen-3-amine (PubChem CID 168804690) has the molecular formula C54H33NOS2 and a molecular weight of 776.00 g/mol. Its IUPAC name is N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzothiophen-3-amine.

Molecular Properties

Compound NameN-(4-dibenzothiophen-4-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzothiophen-3-amine
PubChem CID168804690
Molecular FormulaC54H33NOS2
Molecular Weight776.00 g/mol
Exact Mass775.20
IUPAC NameN-(4-dibenzothiophen-4-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzothiophen-3-amine
SMILESc1ccc(-c2cccc3c2oc2ccc(-c4ccc(N(c5ccc(-c6cccc7c6sc6ccccc67)cc5)c5ccc6c(c5)sc5ccccc56)cc4)cc23)cc1
InChIInChI=1S/C54H33NOS2/c1-2-10-35(11-3-1)41-14-8-16-46-48-32-37(24-31-49(48)56-53(41)46)34-20-25-38(26-21-34)55(40-29-30-45-43-12-4-6-18-50(43)57-52(45)33-40)39-27-22-36(23-28-39)42-15-9-17-47-44-13-5-7-19-51(44)58-54(42)47/h1-33H
InChIKeyHWKDFKJKPQHFEL-UHFFFAOYSA-N
XLogP16.79
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.00
LogP ≤ 516.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
4-dibenzofuran-2-yl-N-(4-dibenzofuran-4-ylphenyl)-N-(4-dibenzothiophen-4-ylphenyl)aniline
CID 118406191
N-(4-dibenzothiophen-3-ylphenyl)-3,4-diphenyl-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]aniline
CID 168805437
N-(4-dibenzofuran-2-ylphenyl)-N-(4-dibenzofuran-4-ylphenyl)dibenzothiophen-3-amine
CID 165074759
N-(4-dibenzothiophen-2-ylphenyl)-4-(6-phenyldibenzofuran-2-yl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 168804879
N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]-2,3-dihydro-1-benzofuran-6-amine
CID 168804567
N-(4-dibenzofuran-2-ylphenyl)-N-(4-dibenzofuran-4-ylphenyl)dibenzofuran-2-amine;N,N-di(dibenzofuran-3-yl)dibenzofuran-3-amine;N,N-di(dibenzothiophen-3-yl)dibenzothiophen-3-amine;N,N-di(dibenzothiophen-4-yl)dibenzothiophen-4-amine
CID 158783151
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
4-[3-(6-phenyldibenzofuran-4-yl)phenyl]-N,N-bis[4-(3-phenylphenyl)phenyl]aniline;4-[3-(6-phenyldibenzothiophen-4-yl)phenyl]-N,N-bis[4-(3-phenylphenyl)phenyl]aniline;bis(4-phenyl-N-[4-[3-(8-phenyldibenzofuran-2-yl)phenyl]phenyl]-N-[4-(3-phenylphenyl)phenyl]aniline);4-phenyl-N-[4-[3-(8-phenyldibenzofuran-2-yl)phenyl]phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline;4-phenyl-N-[4-[3-(8-phenyldibenzothiophen-2-yl)phenyl]phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline
CID 161461949
N-[4-(6-phenyldibenzofuran-2-yl)phenyl]-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-4-amine
CID 168804932
N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-4-phenylaniline;N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-4-phenylaniline;N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-4-(4-phenylphenyl)aniline
CID 159541648

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzothiophen-3-amine?
The IUPAC name of N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzothiophen-3-amine (CID 168804690) is N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzothiophen-3-amine.
What is the SMILES notation for N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzothiophen-3-amine?
The canonical SMILES for N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzothiophen-3-amine is c1ccc(-c2cccc3c2oc2ccc(-c4ccc(N(c5ccc(-c6cccc7c6sc6ccccc67)cc5)c5ccc6c(c5)sc5ccccc56)cc4)cc23)cc1.
What is the InChIKey of N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzothiophen-3-amine?
The InChIKey is HWKDFKJKPQHFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33NOS2/c1-2-10-35(11-3-1)41-14-8-16-46-48-32-37(24-31-49(48)56-53(41)46)34-20-25-38(26-21-34)55(40-29-30-45-43-12-4-6-18-50(43)57-52(45)33-40)39-27-22-36(23-28-39)42-15-9-17-47-44-13-5-7-19-51(44)58-54(42)47/h1-33H.
What are the key properties of N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzothiophen-3-amine?
N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzothiophen-3-amine has a molecular weight of 776.00 g/mol, XLogP of 16.79, 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]dibenzothiophen-3-amine is sourced from PubChem (CID 168804690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).