N-[4-(3-dibenzofuran-2-yltriphenylen-2-yl)phenyl]-N-dibenzothiophen-1-yldibenzothiophen-3-amine

C60H35NOS2 — CID 177294765

IUPACN-[4-(3-dibenzofuran-2-yltriphenylen-2-yl)phenyl]-N-dibenzothiophen-1-yldibenzothiophen-3-amine
SMILESc1ccc2c(c1)oc1ccc(-c3cc4c5ccccc5c5ccccc5c4cc3-c3ccc(N(c4ccc5c(c4)sc4ccccc45)c4cccc5sc6ccccc6c45)cc3)cc12
InChIInChI=1S/C60H35NOS2/c1-3-14-42-40(12-1)41-13-2-4-15-43(41)51-35-49(37-26-31-55-52(32-37)44-16-5-8-20-54(44)62-55)48(34-50(42)51)36-24-27-38(28-25-36)61(39-29-30-46-45-17-6-9-21-56(45)64-59(46)33-39)53-19-11-23-58-60(53)47-18-7-10-22-57(47)63-58/h1-35H
InChIKeyVMLDQQBUDKKIMO-UHFFFAOYSA-N
MW850.08 g/mol
LogP18.59
Rot. Bonds5

About N-[4-(3-dibenzofuran-2-yltriphenylen-2-yl)phenyl]-N-dibenzothiophen-1-yldibenzothiophen-3-amine

N-[4-(3-dibenzofuran-2-yltriphenylen-2-yl)phenyl]-N-dibenzothiophen-1-yldibenzothiophen-3-amine (PubChem CID 177294765) has the molecular formula C60H35NOS2 and a molecular weight of 850.08 g/mol. Its IUPAC name is N-[4-(3-dibenzofuran-2-yltriphenylen-2-yl)phenyl]-N-dibenzothiophen-1-yldibenzothiophen-3-amine.

Molecular Properties

Compound NameN-[4-(3-dibenzofuran-2-yltriphenylen-2-yl)phenyl]-N-dibenzothiophen-1-yldibenzothiophen-3-amine
PubChem CID177294765
Molecular FormulaC60H35NOS2
Molecular Weight850.08 g/mol
Exact Mass849.22
IUPAC NameN-[4-(3-dibenzofuran-2-yltriphenylen-2-yl)phenyl]-N-dibenzothiophen-1-yldibenzothiophen-3-amine
SMILESc1ccc2c(c1)oc1ccc(-c3cc4c5ccccc5c5ccccc5c4cc3-c3ccc(N(c4ccc5c(c4)sc4ccccc45)c4cccc5sc6ccccc6c45)cc3)cc12
InChIInChI=1S/C60H35NOS2/c1-3-14-42-40(12-1)41-13-2-4-15-43(41)51-35-49(37-26-31-55-52(32-37)44-16-5-8-20-54(44)62-55)48(34-50(42)51)36-24-27-38(28-25-36)61(39-29-30-46-45-17-6-9-21-56(45)64-59(46)33-39)53-19-11-23-58-60(53)47-18-7-10-22-57(47)63-58/h1-35H
InChIKeyVMLDQQBUDKKIMO-UHFFFAOYSA-N
XLogP18.59
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.08
LogP ≤ 518.59
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-dibenzothiophen-1-yl-N-(4-triphenylen-2-ylphenyl)dibenzofuran-3-amine
CID 163564489
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
N-(3-dibenzofuran-2-ylphenyl)-N-(4-dibenzofuran-2-ylphenyl)dibenzothiophen-1-amine
CID 164955040
N-(2-dibenzofuran-2-ylphenyl)-N-naphthalen-1-yldibenzothiophen-3-amine
CID 167325463
1-N-dibenzofuran-3-yl-7-N,7-N-diphenyl-1-N-(4-phenylphenyl)dibenzothiophene-1,7-diamine
CID 146574153
N-[4-(2-dibenzofuran-2-yldibenzothiophen-3-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 135277469
N-(4-chrysen-6-ylphenyl)-N-dibenzothiophen-3-yldibenzofuran-2-amine
CID 170136902
N-dibenzothiophen-1-yl-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzofuran-4-amine
CID 168805096
N-(2-dibenzofuran-3-ylphenyl)-N-(4-naphthalen-1-ylphenyl)dibenzothiophen-3-amine
CID 167326184
N-(3-dibenzothiophen-3-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)dibenzofuran-1-amine
CID 165004236
N-(4-dibenzothiophen-1-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzofuran-2-amine
CID 172503042
8-[3-[10-[dibenzofuran-2-yl(dibenzothiophen-1-yl)amino]phenanthren-9-yl]phenyl]-N-dibenzothiophen-1-yl-N-[3-[3-[4-[4-[dibenzothiophen-3-yl-(10-phenylphenanthren-9-yl)amino]-2-phenylphenyl]phenyl]phenyl]-10-phenylphenanthren-9-yl]dibenzofuran-3-amine
CID 155305213

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-dibenzofuran-2-yltriphenylen-2-yl)phenyl]-N-dibenzothiophen-1-yldibenzothiophen-3-amine?
The IUPAC name of N-[4-(3-dibenzofuran-2-yltriphenylen-2-yl)phenyl]-N-dibenzothiophen-1-yldibenzothiophen-3-amine (CID 177294765) is N-[4-(3-dibenzofuran-2-yltriphenylen-2-yl)phenyl]-N-dibenzothiophen-1-yldibenzothiophen-3-amine.
What is the SMILES notation for N-[4-(3-dibenzofuran-2-yltriphenylen-2-yl)phenyl]-N-dibenzothiophen-1-yldibenzothiophen-3-amine?
The canonical SMILES for N-[4-(3-dibenzofuran-2-yltriphenylen-2-yl)phenyl]-N-dibenzothiophen-1-yldibenzothiophen-3-amine is c1ccc2c(c1)oc1ccc(-c3cc4c5ccccc5c5ccccc5c4cc3-c3ccc(N(c4ccc5c(c4)sc4ccccc45)c4cccc5sc6ccccc6c45)cc3)cc12.
What is the InChIKey of N-[4-(3-dibenzofuran-2-yltriphenylen-2-yl)phenyl]-N-dibenzothiophen-1-yldibenzothiophen-3-amine?
The InChIKey is VMLDQQBUDKKIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H35NOS2/c1-3-14-42-40(12-1)41-13-2-4-15-43(41)51-35-49(37-26-31-55-52(32-37)44-16-5-8-20-54(44)62-55)48(34-50(42)51)36-24-27-38(28-25-36)61(39-29-30-46-45-17-6-9-21-56(45)64-59(46)33-39)53-19-11-23-58-60(53)47-18-7-10-22-57(47)63-58/h1-35H.
What are the key properties of N-[4-(3-dibenzofuran-2-yltriphenylen-2-yl)phenyl]-N-dibenzothiophen-1-yldibenzothiophen-3-amine?
N-[4-(3-dibenzofuran-2-yltriphenylen-2-yl)phenyl]-N-dibenzothiophen-1-yldibenzothiophen-3-amine has a molecular weight of 850.08 g/mol, XLogP of 18.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-dibenzofuran-2-yltriphenylen-2-yl)phenyl]-N-dibenzothiophen-1-yldibenzothiophen-3-amine is sourced from PubChem (CID 177294765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).