N-dibenzothiophen-4-yl-N-phenanthren-9-yl-1-phenyldibenzofuran-4-amine

C44H27NOS — CID 171434504

IUPACN-dibenzothiophen-4-yl-N-phenanthren-9-yl-1-phenyldibenzofuran-4-amine
SMILESc1ccc(-c2ccc(N(c3cc4ccccc4c4ccccc34)c3cccc4c3sc3ccccc34)c3oc4ccccc4c23)cc1
InChIInChI=1S/C44H27NOS/c1-2-13-28(14-3-1)31-25-26-37(43-42(31)36-20-8-10-23-40(36)46-43)45(38-22-12-21-35-34-19-9-11-24-41(34)47-44(35)38)39-27-29-15-4-5-16-30(29)32-17-6-7-18-33(32)39/h1-27H
InChIKeyZDWHWLQPUGPQEX-UHFFFAOYSA-N
MW617.77 g/mol
LogP13.40
Rot. Bonds4

About N-dibenzothiophen-4-yl-N-phenanthren-9-yl-1-phenyldibenzofuran-4-amine

N-dibenzothiophen-4-yl-N-phenanthren-9-yl-1-phenyldibenzofuran-4-amine (PubChem CID 171434504) has the molecular formula C44H27NOS and a molecular weight of 617.77 g/mol. Its IUPAC name is N-dibenzothiophen-4-yl-N-phenanthren-9-yl-1-phenyldibenzofuran-4-amine.

Molecular Properties

Compound NameN-dibenzothiophen-4-yl-N-phenanthren-9-yl-1-phenyldibenzofuran-4-amine
PubChem CID171434504
Molecular FormulaC44H27NOS
Molecular Weight617.77 g/mol
Exact Mass617.18
IUPAC NameN-dibenzothiophen-4-yl-N-phenanthren-9-yl-1-phenyldibenzofuran-4-amine
SMILESc1ccc(-c2ccc(N(c3cc4ccccc4c4ccccc34)c3cccc4c3sc3ccccc34)c3oc4ccccc4c23)cc1
InChIInChI=1S/C44H27NOS/c1-2-13-28(14-3-1)31-25-26-37(43-42(31)36-20-8-10-23-40(36)46-43)45(38-22-12-21-35-34-19-9-11-24-41(34)47-44(35)38)39-27-29-15-4-5-16-30(29)32-17-6-7-18-33(32)39/h1-27H
InChIKeyZDWHWLQPUGPQEX-UHFFFAOYSA-N
XLogP13.40
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.77
LogP ≤ 513.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-carbazol-9-ylphenyl)-N-dibenzothiophen-4-yl-N-phenanthren-9-yldibenzofuran-1-amine
CID 176610076
N-(4-dibenzothiophen-4-ylphenyl)-N-phenanthren-3-yl-1-phenyldibenzofuran-4-amine
CID 168809995
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-naphthalen-1-ylphenyl)-1-phenyldibenzofuran-4-amine
CID 171435269
N-dibenzothiophen-4-yl-N-[2-[2-(2-phenyl-N-(4-phenylnaphthalen-1-yl)anilino)phenyl]phenyl]dibenzofuran-4-amine
CID 167086567
N-dibenzothiophen-4-yl-1-phenyl-N-(4-phenylphenyl)naphtho[2,3-b][1]benzofuran-4-amine
CID 170675390
N-(1-phenyldibenzothiophen-4-yl)-N-(4-phenylnaphthalen-1-yl)dibenzofuran-4-amine
CID 171435226
N-[4-(4-phenyldibenzofuran-1-yl)phenyl]-N-[4-(6-phenyldibenzothiophen-1-yl)phenyl]phenanthren-1-amine
CID 176821044
N-dibenzofuran-1-yl-N-dibenzothiophen-1-yl-1-phenyldibenzofuran-4-amine
CID 171434692
N-(4-dibenzofuran-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)phenanthren-9-amine;N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenanthren-9-ylphenyl)phenanthren-9-amine;N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-9-ylphenyl)phenanthren-9-amine
CID 163685896
N-phenanthren-1-yl-6-phenyl-N-[4-(4-phenyldibenzofuran-1-yl)phenyl]dibenzothiophen-1-amine
CID 176821433
N-dibenzothiophen-4-yl-4-naphthalen-1-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-amine
CID 177069412
N-dibenzothiophen-3-yl-N-phenanthren-1-yl-4-phenyldibenzofuran-1-amine
CID 176821400

Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-4-yl-N-phenanthren-9-yl-1-phenyldibenzofuran-4-amine?
The IUPAC name of N-dibenzothiophen-4-yl-N-phenanthren-9-yl-1-phenyldibenzofuran-4-amine (CID 171434504) is N-dibenzothiophen-4-yl-N-phenanthren-9-yl-1-phenyldibenzofuran-4-amine.
What is the SMILES notation for N-dibenzothiophen-4-yl-N-phenanthren-9-yl-1-phenyldibenzofuran-4-amine?
The canonical SMILES for N-dibenzothiophen-4-yl-N-phenanthren-9-yl-1-phenyldibenzofuran-4-amine is c1ccc(-c2ccc(N(c3cc4ccccc4c4ccccc34)c3cccc4c3sc3ccccc34)c3oc4ccccc4c23)cc1.
What is the InChIKey of N-dibenzothiophen-4-yl-N-phenanthren-9-yl-1-phenyldibenzofuran-4-amine?
The InChIKey is ZDWHWLQPUGPQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27NOS/c1-2-13-28(14-3-1)31-25-26-37(43-42(31)36-20-8-10-23-40(36)46-43)45(38-22-12-21-35-34-19-9-11-24-41(34)47-44(35)38)39-27-29-15-4-5-16-30(29)32-17-6-7-18-33(32)39/h1-27H.
What are the key properties of N-dibenzothiophen-4-yl-N-phenanthren-9-yl-1-phenyldibenzofuran-4-amine?
N-dibenzothiophen-4-yl-N-phenanthren-9-yl-1-phenyldibenzofuran-4-amine has a molecular weight of 617.77 g/mol, XLogP of 13.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-dibenzothiophen-4-yl-N-phenanthren-9-yl-1-phenyldibenzofuran-4-amine is sourced from PubChem (CID 171434504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).