N-(4-dibenzothiophen-4-ylphenyl)-N-phenanthren-3-yl-1-phenyldibenzofuran-4-amine

C50H31NOS — CID 168809995

IUPACN-(4-dibenzothiophen-4-ylphenyl)-N-phenanthren-3-yl-1-phenyldibenzofuran-4-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4cccc5c4sc4ccccc45)cc3)c3ccc4ccc5ccccc5c4c3)c3oc4ccccc4c23)cc1
InChIInChI=1S/C50H31NOS/c1-2-11-32(12-3-1)39-29-30-45(49-48(39)43-16-6-8-19-46(43)52-49)51(37-28-25-35-22-21-33-13-4-5-14-38(33)44(35)31-37)36-26-23-34(24-27-36)40-17-10-18-42-41-15-7-9-20-47(41)53-50(40)42/h1-31H
InChIKeyJWKKYQHHMWWBOE-UHFFFAOYSA-N
MW693.87 g/mol
LogP15.06
Rot. Bonds5

About N-(4-dibenzothiophen-4-ylphenyl)-N-phenanthren-3-yl-1-phenyldibenzofuran-4-amine

N-(4-dibenzothiophen-4-ylphenyl)-N-phenanthren-3-yl-1-phenyldibenzofuran-4-amine (PubChem CID 168809995) has the molecular formula C50H31NOS and a molecular weight of 693.87 g/mol. Its IUPAC name is N-(4-dibenzothiophen-4-ylphenyl)-N-phenanthren-3-yl-1-phenyldibenzofuran-4-amine.

Molecular Properties

Compound NameN-(4-dibenzothiophen-4-ylphenyl)-N-phenanthren-3-yl-1-phenyldibenzofuran-4-amine
PubChem CID168809995
Molecular FormulaC50H31NOS
Molecular Weight693.87 g/mol
Exact Mass693.21
IUPAC NameN-(4-dibenzothiophen-4-ylphenyl)-N-phenanthren-3-yl-1-phenyldibenzofuran-4-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4cccc5c4sc4ccccc45)cc3)c3ccc4ccc5ccccc5c4c3)c3oc4ccccc4c23)cc1
InChIInChI=1S/C50H31NOS/c1-2-11-32(12-3-1)39-29-30-45(49-48(39)43-16-6-8-19-46(43)52-49)51(37-28-25-35-22-21-33-13-4-5-14-38(33)44(35)31-37)36-26-23-34(24-27-36)40-17-10-18-42-41-15-7-9-20-47(41)53-50(40)42/h1-31H
InChIKeyJWKKYQHHMWWBOE-UHFFFAOYSA-N
XLogP15.06
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.87
LogP ≤ 515.06
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

N-(4-dibenzothiophen-4-ylphenyl)-N-(4-naphthalen-1-ylphenyl)-1-phenyldibenzofuran-4-amine
CID 171435269
N-(4-dibenzothiophen-4-ylphenyl)-N-phenanthren-3-ylnaphtho[2,1-b][1]benzofuran-6-amine
CID 168809658
N-phenanthren-3-yl-N-[4-(6-phenyldibenzothiophen-4-yl)phenyl]-4-(4-phenylphenyl)dibenzofuran-1-amine
CID 176820620
N-(4-naphthalen-2-ylphenyl)-N-phenanthren-3-yl-1-(4-phenyldibenzothiophen-1-yl)dibenzofuran-4-amine
CID 176820484
N-phenanthren-3-yl-N-(4-phenanthren-1-ylphenyl)-1-phenyldibenzofuran-4-amine
CID 168809808
N-(4-dibenzothiophen-1-ylphenyl)-N-phenanthren-3-yl-4-phenyldibenzofuran-1-amine
CID 176820910
N-[4-(4-phenyldibenzofuran-1-yl)phenyl]-N-[4-(6-phenyldibenzothiophen-1-yl)phenyl]phenanthren-1-amine
CID 176821044
1-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-N,N-diphenyldibenzofuran-4-amine
CID 166975179
N-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-amine
CID 155186805
N-phenanthren-3-yl-1-(4-phenyldibenzofuran-1-yl)-N-(4-phenylphenyl)dibenzofuran-4-amine
CID 176820600
N-(4-dibenzothiophen-3-ylphenyl)-N-(4-naphthalen-1-ylphenyl)-1-phenyldibenzofuran-4-amine
CID 171434565
N-(4-dibenzothiophen-1-ylphenyl)-4-naphthalen-1-yl-N-phenanthren-3-yldibenzofuran-1-amine
CID 176821102

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzothiophen-4-ylphenyl)-N-phenanthren-3-yl-1-phenyldibenzofuran-4-amine?
The IUPAC name of N-(4-dibenzothiophen-4-ylphenyl)-N-phenanthren-3-yl-1-phenyldibenzofuran-4-amine (CID 168809995) is N-(4-dibenzothiophen-4-ylphenyl)-N-phenanthren-3-yl-1-phenyldibenzofuran-4-amine.
What is the SMILES notation for N-(4-dibenzothiophen-4-ylphenyl)-N-phenanthren-3-yl-1-phenyldibenzofuran-4-amine?
The canonical SMILES for N-(4-dibenzothiophen-4-ylphenyl)-N-phenanthren-3-yl-1-phenyldibenzofuran-4-amine is c1ccc(-c2ccc(N(c3ccc(-c4cccc5c4sc4ccccc45)cc3)c3ccc4ccc5ccccc5c4c3)c3oc4ccccc4c23)cc1.
What is the InChIKey of N-(4-dibenzothiophen-4-ylphenyl)-N-phenanthren-3-yl-1-phenyldibenzofuran-4-amine?
The InChIKey is JWKKYQHHMWWBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31NOS/c1-2-11-32(12-3-1)39-29-30-45(49-48(39)43-16-6-8-19-46(43)52-49)51(37-28-25-35-22-21-33-13-4-5-14-38(33)44(35)31-37)36-26-23-34(24-27-36)40-17-10-18-42-41-15-7-9-20-47(41)53-50(40)42/h1-31H.
What are the key properties of N-(4-dibenzothiophen-4-ylphenyl)-N-phenanthren-3-yl-1-phenyldibenzofuran-4-amine?
N-(4-dibenzothiophen-4-ylphenyl)-N-phenanthren-3-yl-1-phenyldibenzofuran-4-amine has a molecular weight of 693.87 g/mol, XLogP of 15.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-dibenzothiophen-4-ylphenyl)-N-phenanthren-3-yl-1-phenyldibenzofuran-4-amine is sourced from PubChem (CID 168809995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).