N-chrysen-3-yl-N-dibenzothiophen-2-yldibenzofuran-3-amine

C42H25NOS — CID 170137144

IUPACN-chrysen-3-yl-N-dibenzothiophen-2-yldibenzofuran-3-amine
SMILESc1ccc2c(c1)ccc1c3cc(N(c4ccc5c(c4)oc4ccccc45)c4ccc5sc6ccccc6c5c4)ccc3ccc21
InChIInChI=1S/C42H25NOS/c1-2-8-31-26(7-1)14-20-33-32(31)19-15-27-13-16-28(23-37(27)33)43(29-18-22-42-38(24-29)36-10-4-6-12-41(36)45-42)30-17-21-35-34-9-3-5-11-39(34)44-40(35)25-30/h1-25H
InChIKeyQNOCWGKVFHVXLV-UHFFFAOYSA-N
MW591.74 g/mol
LogP12.88
Rot. Bonds3

About N-chrysen-3-yl-N-dibenzothiophen-2-yldibenzofuran-3-amine

N-chrysen-3-yl-N-dibenzothiophen-2-yldibenzofuran-3-amine (PubChem CID 170137144) has the molecular formula C42H25NOS and a molecular weight of 591.74 g/mol. Its IUPAC name is N-chrysen-3-yl-N-dibenzothiophen-2-yldibenzofuran-3-amine.

Molecular Properties

Compound NameN-chrysen-3-yl-N-dibenzothiophen-2-yldibenzofuran-3-amine
PubChem CID170137144
Molecular FormulaC42H25NOS
Molecular Weight591.74 g/mol
Exact Mass591.17
IUPAC NameN-chrysen-3-yl-N-dibenzothiophen-2-yldibenzofuran-3-amine
SMILESc1ccc2c(c1)ccc1c3cc(N(c4ccc5c(c4)oc4ccccc45)c4ccc5sc6ccccc6c5c4)ccc3ccc21
InChIInChI=1S/C42H25NOS/c1-2-8-31-26(7-1)14-20-33-32(31)19-15-27-13-16-28(23-37(27)33)43(29-18-22-42-38(24-29)36-10-4-6-12-41(36)45-42)30-17-21-35-34-9-3-5-11-39(34)44-40(35)25-30/h1-25H
InChIKeyQNOCWGKVFHVXLV-UHFFFAOYSA-N
XLogP12.88
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.74
LogP ≤ 512.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-chrysen-3-yl-N-dibenzothiophen-2-yldibenzofuran-3-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-(4-chrysen-2-ylphenyl)-N-dibenzothiophen-3-yldibenzofuran-3-amine
CID 170137660
N-benzo[g]phenanthren-3-yl-N-dibenzothiophen-3-yldibenzofuran-3-amine
CID 167183946
N-dibenzothiophen-2-yl-N-(4-phenylphenyl)dibenzofuran-3-amine
CID 129119904
N-dibenzofuran-2-yl-N-naphtho[2,1-b][1]benzothiol-2-yldibenzofuran-2-amine
CID 170039344
7-N-dibenzofuran-2-yl-19-N-dibenzothiophen-2-yl-7-N,19-N-diphenyl-10,22-dioxahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4(9),5,7,12,14,16(21),17,19,23-undecaene-7,19-diamine
CID 146694397
N-(3-dibenzothiophen-2-ylphenyl)-N-(3-naphthalen-2-ylphenyl)dibenzofuran-3-amine
CID 163950326
N-(4-chrysen-6-ylphenyl)-N-dibenzothiophen-3-yldibenzofuran-2-amine
CID 170136902
2-N-dibenzofuran-3-yl-10-N-dibenzothiophen-3-yl-2-N,10-N-diphenylphenanthrene-2,10-diamine
CID 170410775
6-N,18-N-di(dibenzofuran-3-yl)-6-N,18-N-diphenyl-10,22-dithiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4(9),5,7,12,14,16(21),17,19,23-undecaene-6,18-diamine
CID 149289463
2-N-dibenzofuran-2-yl-2-N-dibenzothiophen-2-yl-7-N,7-N-diphenyldibenzothiophene-2,7-diamine;2-N-dibenzofuran-3-yl-2-N-(4-methylphenyl)-7-N,7-N-diphenyldibenzothiophene-2,7-diamine;2-N-dibenzothiophen-3-yl-2-N-(3-methylphenyl)-7-N,7-N-diphenyldibenzothiophene-2,7-diamine;2-N-dibenzothiophen-2-yl-2-N-phenanthren-2-yl-7-N,7-N-diphenyldibenzothiophene-2,7-diamine
CID 159492093
N-[4-[4-(N-dibenzothiophen-2-ylanilino)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine;N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]dibenzofuran-3-amine
CID 161374051
7-N-dibenzofuran-3-yl-2-N-dibenzothiophen-3-yl-2-N,7-N-diphenylnaphthalene-2,7-diamine
CID 166917120

Frequently Asked Questions

What is the IUPAC name of N-chrysen-3-yl-N-dibenzothiophen-2-yldibenzofuran-3-amine?
The IUPAC name of N-chrysen-3-yl-N-dibenzothiophen-2-yldibenzofuran-3-amine (CID 170137144) is N-chrysen-3-yl-N-dibenzothiophen-2-yldibenzofuran-3-amine.
What is the SMILES notation for N-chrysen-3-yl-N-dibenzothiophen-2-yldibenzofuran-3-amine?
The canonical SMILES for N-chrysen-3-yl-N-dibenzothiophen-2-yldibenzofuran-3-amine is c1ccc2c(c1)ccc1c3cc(N(c4ccc5c(c4)oc4ccccc45)c4ccc5sc6ccccc6c5c4)ccc3ccc21.
What is the InChIKey of N-chrysen-3-yl-N-dibenzothiophen-2-yldibenzofuran-3-amine?
The InChIKey is QNOCWGKVFHVXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25NOS/c1-2-8-31-26(7-1)14-20-33-32(31)19-15-27-13-16-28(23-37(27)33)43(29-18-22-42-38(24-29)36-10-4-6-12-41(36)45-42)30-17-21-35-34-9-3-5-11-39(34)44-40(35)25-30/h1-25H.
What are the key properties of N-chrysen-3-yl-N-dibenzothiophen-2-yldibenzofuran-3-amine?
N-chrysen-3-yl-N-dibenzothiophen-2-yldibenzofuran-3-amine has a molecular weight of 591.74 g/mol, XLogP of 12.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-chrysen-3-yl-N-dibenzothiophen-2-yldibenzofuran-3-amine is sourced from PubChem (CID 170137144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).