7-N-naphtho[1,2-b][1]benzothiol-4-yl-2-N,2-N,7-N-triphenyldibenzofuran-2,7-diamine

C46H30N2OS — CID 170410120

IUPAC7-N-naphtho[1,2-b][1]benzothiol-4-yl-2-N,2-N,7-N-triphenyldibenzofuran-2,7-diamine
SMILESc1ccc(N(c2ccccc2)c2ccc3oc4cc(N(c5ccccc5)c5cccc6c5ccc5c7ccccc7sc65)ccc4c3c2)cc1
InChIInChI=1S/C46H30N2OS/c1-4-13-31(14-5-1)47(32-15-6-2-7-16-32)34-24-28-43-41(29-34)37-25-23-35(30-44(37)49-43)48(33-17-8-3-9-18-33)42-21-12-20-39-36(42)26-27-40-38-19-10-11-22-45(38)50-46(39)40/h1-30H
InChIKeyKJOFBFLTBOZEFQ-UHFFFAOYSA-N
MW658.83 g/mol
LogP14.05
Rot. Bonds6

About 7-N-naphtho[1,2-b][1]benzothiol-4-yl-2-N,2-N,7-N-triphenyldibenzofuran-2,7-diamine

7-N-naphtho[1,2-b][1]benzothiol-4-yl-2-N,2-N,7-N-triphenyldibenzofuran-2,7-diamine (PubChem CID 170410120) has the molecular formula C46H30N2OS and a molecular weight of 658.83 g/mol. Its IUPAC name is 7-N-naphtho[1,2-b][1]benzothiol-4-yl-2-N,2-N,7-N-triphenyldibenzofuran-2,7-diamine.

Molecular Properties

Compound Name7-N-naphtho[1,2-b][1]benzothiol-4-yl-2-N,2-N,7-N-triphenyldibenzofuran-2,7-diamine
PubChem CID170410120
Molecular FormulaC46H30N2OS
Molecular Weight658.83 g/mol
Exact Mass658.21
IUPAC Name7-N-naphtho[1,2-b][1]benzothiol-4-yl-2-N,2-N,7-N-triphenyldibenzofuran-2,7-diamine
SMILESc1ccc(N(c2ccccc2)c2ccc3oc4cc(N(c5ccccc5)c5cccc6c5ccc5c7ccccc7sc65)ccc4c3c2)cc1
InChIInChI=1S/C46H30N2OS/c1-4-13-31(14-5-1)47(32-15-6-2-7-16-32)34-24-28-43-41(29-34)37-25-23-35(30-44(37)49-43)48(33-17-8-3-9-18-33)42-21-12-20-39-36(42)26-27-40-38-19-10-11-22-45(38)50-46(39)40/h1-30H
InChIKeyKJOFBFLTBOZEFQ-UHFFFAOYSA-N
XLogP14.05
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.83
LogP ≤ 514.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-N-naphtho[1,2-b][1]benzothiol-4-yl-2-N,2-N,7-N-triphenyldibenzofuran-2,7-diamine with MolForge

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Related Compounds

N-dibenzothiophen-4-yl-N-phenyl-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-amine
CID 146494386
N-naphtho[1,2-b][1]benzothiol-5-yl-N-phenyl-8-[4-(N-phenylanilino)phenyl]dibenzofuran-3-amine
CID 155172905
N-[3-[3-[dibenzofuran-3-yl(dibenzothiophen-4-yl)amino]phenyl]phenyl]-N-[3-(4-phenylphenyl)phenyl]dibenzofuran-3-amine
CID 167086280
7-N-dibenzothiophen-3-yl-2-N,2-N-diphenyl-7-N-(3-phenylphenyl)dibenzofuran-2,7-diamine
CID 176781504
N-(3-dibenzofuran-3-ylphenyl)-N-(4-dibenzofuran-3-ylphenyl)dibenzothiophen-4-amine
CID 164955404
N-[4-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-4-amine
CID 174322209
1-N-dibenzofuran-3-yl-1-N,8-N,8-N-triphenyldibenzothiophene-1,8-diamine
CID 146580399
7-N-dibenzofuran-3-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine;7-N-dibenzothiophen-3-yl-2-N-(4-naphthalen-1-ylphenyl)-2-N-phenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine;7-N-dibenzothiophen-4-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 167608369
1-N-dibenzothiophen-3-yl-1-N,8-N,8-N-triphenyldibenzofuran-1,8-diamine
CID 146573630
N-dibenzofuran-2-yl-N-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-yl)dibenzofuran-3-amine;N-dibenzofuran-3-yl-N-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-yl)dibenzofuran-3-amine;N-dibenzothiophen-4-yl-N-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-yl)dibenzofuran-3-amine
CID 161110805
N-dibenzothiophen-4-yl-N-(7-phenylphenanthren-2-yl)dibenzofuran-2-amine
CID 163425297
7-N-dibenzothiophen-1-yl-7-N-naphthalen-2-yl-2-N,2-N-diphenyldibenzofuran-2,7-diamine
CID 155172930

Frequently Asked Questions

What is the IUPAC name of 7-N-naphtho[1,2-b][1]benzothiol-4-yl-2-N,2-N,7-N-triphenyldibenzofuran-2,7-diamine?
The IUPAC name of 7-N-naphtho[1,2-b][1]benzothiol-4-yl-2-N,2-N,7-N-triphenyldibenzofuran-2,7-diamine (CID 170410120) is 7-N-naphtho[1,2-b][1]benzothiol-4-yl-2-N,2-N,7-N-triphenyldibenzofuran-2,7-diamine.
What is the SMILES notation for 7-N-naphtho[1,2-b][1]benzothiol-4-yl-2-N,2-N,7-N-triphenyldibenzofuran-2,7-diamine?
The canonical SMILES for 7-N-naphtho[1,2-b][1]benzothiol-4-yl-2-N,2-N,7-N-triphenyldibenzofuran-2,7-diamine is c1ccc(N(c2ccccc2)c2ccc3oc4cc(N(c5ccccc5)c5cccc6c5ccc5c7ccccc7sc65)ccc4c3c2)cc1.
What is the InChIKey of 7-N-naphtho[1,2-b][1]benzothiol-4-yl-2-N,2-N,7-N-triphenyldibenzofuran-2,7-diamine?
The InChIKey is KJOFBFLTBOZEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N2OS/c1-4-13-31(14-5-1)47(32-15-6-2-7-16-32)34-24-28-43-41(29-34)37-25-23-35(30-44(37)49-43)48(33-17-8-3-9-18-33)42-21-12-20-39-36(42)26-27-40-38-19-10-11-22-45(38)50-46(39)40/h1-30H.
What are the key properties of 7-N-naphtho[1,2-b][1]benzothiol-4-yl-2-N,2-N,7-N-triphenyldibenzofuran-2,7-diamine?
7-N-naphtho[1,2-b][1]benzothiol-4-yl-2-N,2-N,7-N-triphenyldibenzofuran-2,7-diamine has a molecular weight of 658.83 g/mol, XLogP of 14.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-naphtho[1,2-b][1]benzothiol-4-yl-2-N,2-N,7-N-triphenyldibenzofuran-2,7-diamine is sourced from PubChem (CID 170410120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).