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

C44H27NOS — CID 176820661

IUPACN-dibenzothiophen-1-yl-N-phenanthren-4-yl-4-phenyldibenzofuran-1-amine
SMILESc1ccc(-c2ccc(N(c3cccc4ccc5ccccc5c34)c3cccc4sc5ccccc5c34)c3c2oc2ccccc23)cc1
InChIInChI=1S/C44H27NOS/c1-2-12-28(13-3-1)32-26-27-37(43-33-17-6-8-21-38(33)46-44(32)43)45(36-20-11-23-40-42(36)34-18-7-9-22-39(34)47-40)35-19-10-15-30-25-24-29-14-4-5-16-31(29)41(30)35/h1-27H
InChIKeyJXFGBVTWOPBNRZ-UHFFFAOYSA-N
MW617.77 g/mol
LogP13.40
Rot. Bonds4

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

N-dibenzothiophen-1-yl-N-phenanthren-4-yl-4-phenyldibenzofuran-1-amine (PubChem CID 176820661) has the molecular formula C44H27NOS and a molecular weight of 617.77 g/mol. Its IUPAC name is N-dibenzothiophen-1-yl-N-phenanthren-4-yl-4-phenyldibenzofuran-1-amine.

Molecular Properties

Compound NameN-dibenzothiophen-1-yl-N-phenanthren-4-yl-4-phenyldibenzofuran-1-amine
PubChem CID176820661
Molecular FormulaC44H27NOS
Molecular Weight617.77 g/mol
Exact Mass617.18
IUPAC NameN-dibenzothiophen-1-yl-N-phenanthren-4-yl-4-phenyldibenzofuran-1-amine
SMILESc1ccc(-c2ccc(N(c3cccc4ccc5ccccc5c34)c3cccc4sc5ccccc5c34)c3c2oc2ccccc23)cc1
InChIInChI=1S/C44H27NOS/c1-2-12-28(13-3-1)32-26-27-37(43-33-17-6-8-21-38(33)46-44(32)43)45(36-20-11-23-40-42(36)34-18-7-9-22-39(34)47-40)35-19-10-15-30-25-24-29-14-4-5-16-31(29)41(30)35/h1-27H
InChIKeyJXFGBVTWOPBNRZ-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'}

Analyze N-dibenzothiophen-1-yl-N-phenanthren-4-yl-4-phenyldibenzofuran-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-dibenzofuran-1-yl-N-dibenzothiophen-1-yl-1-phenyldibenzofuran-4-amine
CID 171434692
N-dibenzothiophen-1-yl-4-naphthalen-1-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-amine
CID 177069291
N-(4-dibenzothiophen-1-ylphenyl)-N-phenanthren-3-yl-4-phenyldibenzofuran-1-amine
CID 176820910
N-dibenzothiophen-3-yl-N-phenanthren-1-yl-4-phenyldibenzofuran-1-amine
CID 176821400
N-(4-naphthalen-1-ylphenyl)-N-phenanthren-4-yl-4-phenyldibenzofuran-1-amine
CID 176821420
N-(4-dibenzothiophen-1-ylphenyl)-4-naphthalen-1-yl-N-phenanthren-1-yldibenzofuran-1-amine
CID 176820966
N-phenanthren-4-yl-N-phenanthren-9-yl-4-(4-phenylphenyl)dibenzofuran-1-amine
CID 176820452
N-phenanthren-4-yl-N-[4-(6-phenyldibenzothiophen-4-yl)phenyl]-4-(4-phenylphenyl)dibenzofuran-1-amine
CID 176820512
N-dibenzofuran-1-yl-N-phenanthren-1-yl-4-phenyldibenzofuran-1-amine
CID 176821060
N-dibenzothiophen-1-yl-N-(2,4-diphenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
CID 171738264
N-dibenzothiophen-1-yl-N-(5-naphthalen-1-yl-2-phenylphenyl)dibenzofuran-4-amine
CID 167234079
N-phenanthren-2-yl-N-phenanthren-4-yl-4-(4-phenylphenyl)dibenzofuran-1-amine
CID 176821172

Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-1-yl-N-phenanthren-4-yl-4-phenyldibenzofuran-1-amine?
The IUPAC name of N-dibenzothiophen-1-yl-N-phenanthren-4-yl-4-phenyldibenzofuran-1-amine (CID 176820661) is N-dibenzothiophen-1-yl-N-phenanthren-4-yl-4-phenyldibenzofuran-1-amine.
What is the SMILES notation for N-dibenzothiophen-1-yl-N-phenanthren-4-yl-4-phenyldibenzofuran-1-amine?
The canonical SMILES for N-dibenzothiophen-1-yl-N-phenanthren-4-yl-4-phenyldibenzofuran-1-amine is c1ccc(-c2ccc(N(c3cccc4ccc5ccccc5c34)c3cccc4sc5ccccc5c34)c3c2oc2ccccc23)cc1.
What is the InChIKey of N-dibenzothiophen-1-yl-N-phenanthren-4-yl-4-phenyldibenzofuran-1-amine?
The InChIKey is JXFGBVTWOPBNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27NOS/c1-2-12-28(13-3-1)32-26-27-37(43-33-17-6-8-21-38(33)46-44(32)43)45(36-20-11-23-40-42(36)34-18-7-9-22-39(34)47-40)35-19-10-15-30-25-24-29-14-4-5-16-31(29)41(30)35/h1-27H.
What are the key properties of N-dibenzothiophen-1-yl-N-phenanthren-4-yl-4-phenyldibenzofuran-1-amine?
N-dibenzothiophen-1-yl-N-phenanthren-4-yl-4-phenyldibenzofuran-1-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-1-yl-N-phenanthren-4-yl-4-phenyldibenzofuran-1-amine is sourced from PubChem (CID 176820661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).