1-dibenzofuran-3-yl-N-dibenzothiophen-2-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine

C48H29NOS2 — CID 170050952

IUPAC1-dibenzofuran-3-yl-N-dibenzothiophen-2-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine
SMILESc1ccc(-c2ccc(N(c3cc(-c4ccc5c(c4)oc4ccccc45)c4c(c3)sc3ccccc34)c3ccc4sc5ccccc5c4c3)cc2)cc1
InChIInChI=1S/C48H29NOS2/c1-2-10-30(11-3-1)31-18-21-33(22-19-31)49(34-23-25-46-41(27-34)38-13-5-8-16-44(38)51-46)35-28-40(48-39-14-6-9-17-45(39)52-47(48)29-35)32-20-24-37-36-12-4-7-15-42(36)50-43(37)26-32/h1-29H
InChIKeyPQWPCFNCCNTHLW-UHFFFAOYSA-N
MW699.90 g/mol
LogP15.13
Rot. Bonds5

About 1-dibenzofuran-3-yl-N-dibenzothiophen-2-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine

1-dibenzofuran-3-yl-N-dibenzothiophen-2-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine (PubChem CID 170050952) has the molecular formula C48H29NOS2 and a molecular weight of 699.90 g/mol. Its IUPAC name is 1-dibenzofuran-3-yl-N-dibenzothiophen-2-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine.

Molecular Properties

Compound Name1-dibenzofuran-3-yl-N-dibenzothiophen-2-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine
PubChem CID170050952
Molecular FormulaC48H29NOS2
Molecular Weight699.90 g/mol
Exact Mass699.17
IUPAC Name1-dibenzofuran-3-yl-N-dibenzothiophen-2-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine
SMILESc1ccc(-c2ccc(N(c3cc(-c4ccc5c(c4)oc4ccccc45)c4c(c3)sc3ccccc34)c3ccc4sc5ccccc5c4c3)cc2)cc1
InChIInChI=1S/C48H29NOS2/c1-2-10-30(11-3-1)31-18-21-33(22-19-31)49(34-23-25-46-41(27-34)38-13-5-8-16-44(38)51-46)35-28-40(48-39-14-6-9-17-45(39)52-47(48)29-35)32-20-24-37-36-12-4-7-15-42(36)50-43(37)26-32/h1-29H
InChIKeyPQWPCFNCCNTHLW-UHFFFAOYSA-N
XLogP15.13
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.90
LogP ≤ 515.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-dibenzothiophen-2-yl-N-(4-phenylphenyl)dibenzofuran-3-amine
CID 129119904
N-[4-[4-(N-dibenzothiophen-2-ylanilino)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine;N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]dibenzofuran-3-amine
CID 161374051
2-N-dibenzofuran-3-yl-7-N,7-N-diphenyl-2-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine
CID 146574016
N-(4-dibenzothiophen-2-ylphenyl)-N-(4-phenylphenyl)dibenzofuran-3-amine
CID 129085217
7-N-dibenzofuran-2-yl-2-N,2-N-diphenyl-7-N-(3-phenylphenyl)dibenzothiophene-2,7-diamine;7-N-dibenzofuran-2-yl-2-N,2-N-diphenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine;7-N-dibenzothiophen-3-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 161416288
N-[4-(2-dibenzofuran-3-yldibenzothiophen-3-yl)phenyl]-N,4-diphenylaniline
CID 138707755
5-[7-[dibenzofuran-2-yl(dibenzothiophen-2-yl)amino]dibenzofuran-2-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine
CID 146588601
4-[4-(N-[4-(8-dibenzofuran-3-yldibenzothiophen-2-yl)phenyl]anilino)phenyl]-N,N-diphenylaniline
CID 90076231
7-N-dibenzothiophen-3-yl-3-N,3-N-diphenyl-7-N-(4-phenylphenyl)dibenzofuran-3,7-diamine
CID 146573933
7-N-dibenzofuran-2-yl-2-N,2-N-diphenyl-7-N-(3-phenylphenyl)dibenzothiophene-2,7-diamine
CID 139422551
N-[4-[4-(N-dibenzothiophen-2-ylanilino)naphthalen-1-yl]phenyl]-N-phenyldibenzofuran-3-amine
CID 153299753
6-N,18-N-di(dibenzofuran-2-yl)-6-N,18-N-bis(4-phenylphenyl)-9,21-dithiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene-6,18-diamine
CID 162475623

Frequently Asked Questions

What is the IUPAC name of 1-dibenzofuran-3-yl-N-dibenzothiophen-2-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine?
The IUPAC name of 1-dibenzofuran-3-yl-N-dibenzothiophen-2-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine (CID 170050952) is 1-dibenzofuran-3-yl-N-dibenzothiophen-2-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine.
What is the SMILES notation for 1-dibenzofuran-3-yl-N-dibenzothiophen-2-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine?
The canonical SMILES for 1-dibenzofuran-3-yl-N-dibenzothiophen-2-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine is c1ccc(-c2ccc(N(c3cc(-c4ccc5c(c4)oc4ccccc45)c4c(c3)sc3ccccc34)c3ccc4sc5ccccc5c4c3)cc2)cc1.
What is the InChIKey of 1-dibenzofuran-3-yl-N-dibenzothiophen-2-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine?
The InChIKey is PQWPCFNCCNTHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29NOS2/c1-2-10-30(11-3-1)31-18-21-33(22-19-31)49(34-23-25-46-41(27-34)38-13-5-8-16-44(38)51-46)35-28-40(48-39-14-6-9-17-45(39)52-47(48)29-35)32-20-24-37-36-12-4-7-15-42(36)50-43(37)26-32/h1-29H.
What are the key properties of 1-dibenzofuran-3-yl-N-dibenzothiophen-2-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine?
1-dibenzofuran-3-yl-N-dibenzothiophen-2-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine has a molecular weight of 699.90 g/mol, XLogP of 15.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dibenzofuran-3-yl-N-dibenzothiophen-2-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine is sourced from PubChem (CID 170050952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).