N-dibenzofuran-1-yl-N-(3-naphtho[1,2-b][1]benzothiol-7-yltriphenylen-2-yl)dibenzofuran-2-amine

C58H33NO2S — CID 177294752

IUPACN-dibenzofuran-1-yl-N-(3-naphtho[1,2-b][1]benzothiol-7-yltriphenylen-2-yl)dibenzofuran-2-amine
SMILESc1ccc2c(c1)ccc1c2sc2cccc(-c3cc4c5ccccc5c5ccccc5c4cc3N(c3ccc4oc5ccccc5c4c3)c3cccc4oc5ccccc5c34)c21
InChIInChI=1S/C58H33NO2S/c1-2-14-36-34(13-1)27-29-44-56-42(21-11-26-55(56)62-58(36)44)47-32-45-39-17-5-3-15-37(39)38-16-4-6-18-40(38)46(45)33-50(47)59(35-28-30-53-48(31-35)41-19-7-9-23-51(41)60-53)49-22-12-25-54-57(49)43-20-8-10-24-52(43)61-54/h1-33H
InChIKeyZVIPZEGXYMLZRV-UHFFFAOYSA-N
MW807.97 g/mol
LogP17.60
Rot. Bonds4

About N-dibenzofuran-1-yl-N-(3-naphtho[1,2-b][1]benzothiol-7-yltriphenylen-2-yl)dibenzofuran-2-amine

N-dibenzofuran-1-yl-N-(3-naphtho[1,2-b][1]benzothiol-7-yltriphenylen-2-yl)dibenzofuran-2-amine (PubChem CID 177294752) has the molecular formula C58H33NO2S and a molecular weight of 807.97 g/mol. Its IUPAC name is N-dibenzofuran-1-yl-N-(3-naphtho[1,2-b][1]benzothiol-7-yltriphenylen-2-yl)dibenzofuran-2-amine.

Molecular Properties

Compound NameN-dibenzofuran-1-yl-N-(3-naphtho[1,2-b][1]benzothiol-7-yltriphenylen-2-yl)dibenzofuran-2-amine
PubChem CID177294752
Molecular FormulaC58H33NO2S
Molecular Weight807.97 g/mol
Exact Mass807.22
IUPAC NameN-dibenzofuran-1-yl-N-(3-naphtho[1,2-b][1]benzothiol-7-yltriphenylen-2-yl)dibenzofuran-2-amine
SMILESc1ccc2c(c1)ccc1c2sc2cccc(-c3cc4c5ccccc5c5ccccc5c4cc3N(c3ccc4oc5ccccc5c4c3)c3cccc4oc5ccccc5c34)c21
InChIInChI=1S/C58H33NO2S/c1-2-14-36-34(13-1)27-29-44-56-42(21-11-26-55(56)62-58(36)44)47-32-45-39-17-5-3-15-37(39)38-16-4-6-18-40(38)46(45)33-50(47)59(35-28-30-53-48(31-35)41-19-7-9-23-51(41)60-53)49-22-12-25-54-57(49)43-20-8-10-24-52(43)61-54/h1-33H
InChIKeyZVIPZEGXYMLZRV-UHFFFAOYSA-N
XLogP17.60
TPSA29.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.97
LogP ≤ 517.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-(2-dibenzothiophen-1-ylphenyl)-N-(2-naphthalen-1-ylphenyl)dibenzofuran-1-amine
CID 155623993
N-(4-naphthalen-1-ylphenyl)-N-triphenylen-2-yldibenzofuran-1-amine
CID 166845878
N-(2-dibenzothiophen-4-ylphenyl)-N-(10-naphthalen-1-ylphenanthren-9-yl)dibenzofuran-2-amine
CID 155303513
N-dibenzofuran-1-yl-N-dibenzothiophen-3-ylnaphtho[1,2-b][1]benzofuran-10-amine
CID 177122312
N-dibenzofuran-1-yl-N-phenanthren-3-yldibenzofuran-1-amine
CID 121325451
N-chrysen-3-yl-N-phenylnaphtho[1,2-b][1]benzothiol-7-amine
CID 170140474
N-dibenzothiophen-4-yl-N-[4-(1-phenylnaphthalen-2-yl)phenyl]dibenzofuran-2-amine;N-dibenzothiophen-4-yl-N-[4-(1-phenylnaphthalen-2-yl)phenyl]dibenzofuran-3-amine;N-dibenzothiophen-4-yl-N-[4-(1-phenylnaphthalen-2-yl)phenyl]dibenzofuran-4-amine;N-dibenzothiophen-4-yl-N-[4-[1-(4-phenylphenyl)naphthalen-2-yl]phenyl]dibenzofuran-1-amine
CID 160979130
N-naphthalen-1-yl-N-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)dibenzofuran-2-amine
CID 167329955
N-dibenzothiophen-4-yl-4-naphthalen-1-yl-N-phenanthren-3-yldibenzofuran-1-amine
CID 176820668
N-dibenzofuran-1-yl-N-phenanthren-9-yldibenzofuran-2-amine
CID 155305684
N-(4-chrysen-6-ylphenyl)-N-(4-naphthalen-1-ylphenyl)dibenzofuran-1-amine
CID 170136843
N-dibenzothiophen-1-yl-N-[4-[3-(6-phenylnaphtho[1,2-b][1]benzothiol-8-yl)triphenylen-2-yl]phenyl]dibenzofuran-2-amine
CID 177294548

Frequently Asked Questions

What is the IUPAC name of N-dibenzofuran-1-yl-N-(3-naphtho[1,2-b][1]benzothiol-7-yltriphenylen-2-yl)dibenzofuran-2-amine?
The IUPAC name of N-dibenzofuran-1-yl-N-(3-naphtho[1,2-b][1]benzothiol-7-yltriphenylen-2-yl)dibenzofuran-2-amine (CID 177294752) is N-dibenzofuran-1-yl-N-(3-naphtho[1,2-b][1]benzothiol-7-yltriphenylen-2-yl)dibenzofuran-2-amine.
What is the SMILES notation for N-dibenzofuran-1-yl-N-(3-naphtho[1,2-b][1]benzothiol-7-yltriphenylen-2-yl)dibenzofuran-2-amine?
The canonical SMILES for N-dibenzofuran-1-yl-N-(3-naphtho[1,2-b][1]benzothiol-7-yltriphenylen-2-yl)dibenzofuran-2-amine is c1ccc2c(c1)ccc1c2sc2cccc(-c3cc4c5ccccc5c5ccccc5c4cc3N(c3ccc4oc5ccccc5c4c3)c3cccc4oc5ccccc5c34)c21.
What is the InChIKey of N-dibenzofuran-1-yl-N-(3-naphtho[1,2-b][1]benzothiol-7-yltriphenylen-2-yl)dibenzofuran-2-amine?
The InChIKey is ZVIPZEGXYMLZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H33NO2S/c1-2-14-36-34(13-1)27-29-44-56-42(21-11-26-55(56)62-58(36)44)47-32-45-39-17-5-3-15-37(39)38-16-4-6-18-40(38)46(45)33-50(47)59(35-28-30-53-48(31-35)41-19-7-9-23-51(41)60-53)49-22-12-25-54-57(49)43-20-8-10-24-52(43)61-54/h1-33H.
What are the key properties of N-dibenzofuran-1-yl-N-(3-naphtho[1,2-b][1]benzothiol-7-yltriphenylen-2-yl)dibenzofuran-2-amine?
N-dibenzofuran-1-yl-N-(3-naphtho[1,2-b][1]benzothiol-7-yltriphenylen-2-yl)dibenzofuran-2-amine has a molecular weight of 807.97 g/mol, XLogP of 17.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-dibenzofuran-1-yl-N-(3-naphtho[1,2-b][1]benzothiol-7-yltriphenylen-2-yl)dibenzofuran-2-amine is sourced from PubChem (CID 177294752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).