4-N,4-N-diphenyl-2-N-[2-(N-phenylanilino)dibenzothiophen-4-yl]-2-N-(4-phenylphenyl)dibenzofuran-2,4-diamine

C60H41N3OS — CID 146550866

IUPAC4-N,4-N-diphenyl-2-N-[2-(N-phenylanilino)dibenzothiophen-4-yl]-2-N-(4-phenylphenyl)dibenzofuran-2,4-diamine
SMILESc1ccc(-c2ccc(N(c3cc(N(c4ccccc4)c4ccccc4)c4oc5ccccc5c4c3)c3cc(N(c4ccccc4)c4ccccc4)cc4c3sc3ccccc34)cc2)cc1
InChIInChI=1S/C60H41N3OS/c1-6-20-42(21-7-1)43-34-36-48(37-35-43)63(50-38-53-51-30-16-18-32-57(51)64-59(53)55(40-50)62(46-26-12-4-13-27-46)47-28-14-5-15-29-47)56-41-49(39-54-52-31-17-19-33-58(52)65-60(54)56)61(44-22-8-2-9-23-44)45-24-10-3-11-25-45/h1-41H
InChIKeyPSJITQFKRVUENL-UHFFFAOYSA-N
MW852.08 g/mol
LogP18.03
Rot. Bonds10

About 4-N,4-N-diphenyl-2-N-[2-(N-phenylanilino)dibenzothiophen-4-yl]-2-N-(4-phenylphenyl)dibenzofuran-2,4-diamine

4-N,4-N-diphenyl-2-N-[2-(N-phenylanilino)dibenzothiophen-4-yl]-2-N-(4-phenylphenyl)dibenzofuran-2,4-diamine (PubChem CID 146550866) has the molecular formula C60H41N3OS and a molecular weight of 852.08 g/mol. Its IUPAC name is 4-N,4-N-diphenyl-2-N-[2-(N-phenylanilino)dibenzothiophen-4-yl]-2-N-(4-phenylphenyl)dibenzofuran-2,4-diamine.

Molecular Properties

Compound Name4-N,4-N-diphenyl-2-N-[2-(N-phenylanilino)dibenzothiophen-4-yl]-2-N-(4-phenylphenyl)dibenzofuran-2,4-diamine
PubChem CID146550866
Molecular FormulaC60H41N3OS
Molecular Weight852.08 g/mol
Exact Mass851.30
IUPAC Name4-N,4-N-diphenyl-2-N-[2-(N-phenylanilino)dibenzothiophen-4-yl]-2-N-(4-phenylphenyl)dibenzofuran-2,4-diamine
SMILESc1ccc(-c2ccc(N(c3cc(N(c4ccccc4)c4ccccc4)c4oc5ccccc5c4c3)c3cc(N(c4ccccc4)c4ccccc4)cc4c3sc3ccccc34)cc2)cc1
InChIInChI=1S/C60H41N3OS/c1-6-20-42(21-7-1)43-34-36-48(37-35-43)63(50-38-53-51-30-16-18-32-57(51)64-59(53)55(40-50)62(46-26-12-4-13-27-46)47-28-14-5-15-29-47)56-41-49(39-54-52-31-17-19-33-58(52)65-60(54)56)61(44-22-8-2-9-23-44)45-24-10-3-11-25-45/h1-41H
InChIKeyPSJITQFKRVUENL-UHFFFAOYSA-N
XLogP18.03
TPSA22.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.08
LogP ≤ 518.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-N,4-N-diphenyl-2-N,4-N-bis(4-phenylphenyl)dibenzothiophene-2,4-diamine
CID 121327989
8-dibenzofuran-2-yl-2-N,4-N-diphenyl-2-N,4-N-bis(4-phenylphenyl)dibenzothiophene-2,4-diamine
CID 153311673
2-N-dibenzothiophen-1-yl-2-N-phenyl-4-N,4-N-bis(4-phenylphenyl)dibenzofuran-2,4-diamine
CID 170044035
N-[4-(2-phenyldibenzofuran-4-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 140919317
N,N-bis(4-phenylphenyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine
CID 161198393
N-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-N-(4-phenylphenyl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine
CID 170929891
N-[4-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]phenyl]-N,4-diphenylaniline
CID 167132517
N-(2,4-diphenylphenyl)-N-phenyl-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-11-amine
CID 160840635
N-[3-[4-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 177084663
N-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-N-[4-(2-phenyldibenzofuran-4-yl)phenyl]aniline
CID 140919340
N-(4-phenylphenyl)-N-(28-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.027,35.029,34]heptatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27(35),29,31,33,36-octadecaen-4-yl)dibenzofuran-4-amine
CID 130464753
2-N,2-N,4-N,4-N,7-N-pentakis-phenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,4,7-triamine
CID 160948013

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-diphenyl-2-N-[2-(N-phenylanilino)dibenzothiophen-4-yl]-2-N-(4-phenylphenyl)dibenzofuran-2,4-diamine?
The IUPAC name of 4-N,4-N-diphenyl-2-N-[2-(N-phenylanilino)dibenzothiophen-4-yl]-2-N-(4-phenylphenyl)dibenzofuran-2,4-diamine (CID 146550866) is 4-N,4-N-diphenyl-2-N-[2-(N-phenylanilino)dibenzothiophen-4-yl]-2-N-(4-phenylphenyl)dibenzofuran-2,4-diamine.
What is the SMILES notation for 4-N,4-N-diphenyl-2-N-[2-(N-phenylanilino)dibenzothiophen-4-yl]-2-N-(4-phenylphenyl)dibenzofuran-2,4-diamine?
The canonical SMILES for 4-N,4-N-diphenyl-2-N-[2-(N-phenylanilino)dibenzothiophen-4-yl]-2-N-(4-phenylphenyl)dibenzofuran-2,4-diamine is c1ccc(-c2ccc(N(c3cc(N(c4ccccc4)c4ccccc4)c4oc5ccccc5c4c3)c3cc(N(c4ccccc4)c4ccccc4)cc4c3sc3ccccc34)cc2)cc1.
What is the InChIKey of 4-N,4-N-diphenyl-2-N-[2-(N-phenylanilino)dibenzothiophen-4-yl]-2-N-(4-phenylphenyl)dibenzofuran-2,4-diamine?
The InChIKey is PSJITQFKRVUENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H41N3OS/c1-6-20-42(21-7-1)43-34-36-48(37-35-43)63(50-38-53-51-30-16-18-32-57(51)64-59(53)55(40-50)62(46-26-12-4-13-27-46)47-28-14-5-15-29-47)56-41-49(39-54-52-31-17-19-33-58(52)65-60(54)56)61(44-22-8-2-9-23-44)45-24-10-3-11-25-45/h1-41H.
What are the key properties of 4-N,4-N-diphenyl-2-N-[2-(N-phenylanilino)dibenzothiophen-4-yl]-2-N-(4-phenylphenyl)dibenzofuran-2,4-diamine?
4-N,4-N-diphenyl-2-N-[2-(N-phenylanilino)dibenzothiophen-4-yl]-2-N-(4-phenylphenyl)dibenzofuran-2,4-diamine has a molecular weight of 852.08 g/mol, XLogP of 18.03, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-diphenyl-2-N-[2-(N-phenylanilino)dibenzothiophen-4-yl]-2-N-(4-phenylphenyl)dibenzofuran-2,4-diamine is sourced from PubChem (CID 146550866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).