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

C46H29NS — CID 168809970

IUPACN-phenanthren-3-yl-N-(4-phenanthren-1-ylphenyl)dibenzothiophen-3-amine
SMILESc1ccc2c(c1)ccc1ccc(N(c3ccc(-c4cccc5c4ccc4ccccc45)cc3)c3ccc4c(c3)sc3ccccc34)cc12
InChIInChI=1S/C46H29NS/c1-3-10-37-31(9-1)21-26-41-38(13-7-14-40(37)41)32-18-22-34(23-19-32)47(36-25-27-43-42-12-5-6-15-45(42)48-46(43)29-36)35-24-20-33-17-16-30-8-2-4-11-39(30)44(33)28-35/h1-29H
InChIKeyOGPIWRZKACYQNL-UHFFFAOYSA-N
MW627.81 g/mol
LogP13.80
Rot. Bonds4

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

N-phenanthren-3-yl-N-(4-phenanthren-1-ylphenyl)dibenzothiophen-3-amine (PubChem CID 168809970) has the molecular formula C46H29NS and a molecular weight of 627.81 g/mol. Its IUPAC name is N-phenanthren-3-yl-N-(4-phenanthren-1-ylphenyl)dibenzothiophen-3-amine.

Molecular Properties

Compound NameN-phenanthren-3-yl-N-(4-phenanthren-1-ylphenyl)dibenzothiophen-3-amine
PubChem CID168809970
Molecular FormulaC46H29NS
Molecular Weight627.81 g/mol
Exact Mass627.20
IUPAC NameN-phenanthren-3-yl-N-(4-phenanthren-1-ylphenyl)dibenzothiophen-3-amine
SMILESc1ccc2c(c1)ccc1ccc(N(c3ccc(-c4cccc5c4ccc4ccccc45)cc3)c3ccc4c(c3)sc3ccccc34)cc12
InChIInChI=1S/C46H29NS/c1-3-10-37-31(9-1)21-26-41-38(13-7-14-40(37)41)32-18-22-34(23-19-32)47(36-25-27-43-42-12-5-6-15-45(42)48-46(43)29-36)35-24-20-33-17-16-30-8-2-4-11-39(30)44(33)28-35/h1-29H
InChIKeyOGPIWRZKACYQNL-UHFFFAOYSA-N
XLogP13.80
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.81
LogP ≤ 513.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-chrysen-2-yl-N-(4-naphthalen-1-ylphenyl)dibenzothiophen-3-amine
CID 170130743
N-phenanthren-3-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 118122758
N-dibenzothiophen-2-yl-N-(4-naphthalen-1-ylphenyl)naphtho[2,1-b][1]benzothiol-2-amine
CID 170039130
N-(4-naphthalen-2-ylphenyl)-N-phenanthren-3-yldibenzothiophen-3-amine
CID 168809897
N-(4-dibenzofuran-4-ylphenyl)-N-phenanthren-3-yldibenzothiophen-3-amine
CID 168809996
N-(4-naphthalen-1-ylphenyl)-N-[4-(6-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-3-amine
CID 139355163
N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-3-amine;N-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-3-amine;N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]dibenzothiophen-3-amine
CID 163818841
N-(4-chrysen-6-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-3-amine
CID 170137061
N-[4-[8-(4-fluorophenyl)naphthalen-1-yl]phenyl]-N-(8-phenylnaphthalen-2-yl)dibenzothiophen-3-amine
CID 171763453
2-N,9-N-di(dibenzothiophen-3-yl)-2-N,9-N-diphenylchrysene-2,9-diamine
CID 170410342
N-phenyl-N-[4-[6-(N-(4-phenylphenyl)anilino)naphthalen-1-yl]phenyl]dibenzothiophen-3-amine
CID 166917554
7-N-dibenzothiophen-2-yl-7-N-(4-dibenzothiophen-4-ylphenyl)-2-N,2-N-diphenyldibenzothiophene-2,7-diamine;7-N-(4-dibenzothiophen-4-ylphenyl)-7-N-(4-naphthalen-1-ylphenyl)-2-N,2-N-diphenyldibenzothiophene-2,7-diamine;7-N-naphtho[1,2-b][1]benzothiol-8-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 157139417

Frequently Asked Questions

What is the IUPAC name of N-phenanthren-3-yl-N-(4-phenanthren-1-ylphenyl)dibenzothiophen-3-amine?
The IUPAC name of N-phenanthren-3-yl-N-(4-phenanthren-1-ylphenyl)dibenzothiophen-3-amine (CID 168809970) is N-phenanthren-3-yl-N-(4-phenanthren-1-ylphenyl)dibenzothiophen-3-amine.
What is the SMILES notation for N-phenanthren-3-yl-N-(4-phenanthren-1-ylphenyl)dibenzothiophen-3-amine?
The canonical SMILES for N-phenanthren-3-yl-N-(4-phenanthren-1-ylphenyl)dibenzothiophen-3-amine is c1ccc2c(c1)ccc1ccc(N(c3ccc(-c4cccc5c4ccc4ccccc45)cc3)c3ccc4c(c3)sc3ccccc34)cc12.
What is the InChIKey of N-phenanthren-3-yl-N-(4-phenanthren-1-ylphenyl)dibenzothiophen-3-amine?
The InChIKey is OGPIWRZKACYQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29NS/c1-3-10-37-31(9-1)21-26-41-38(13-7-14-40(37)41)32-18-22-34(23-19-32)47(36-25-27-43-42-12-5-6-15-45(42)48-46(43)29-36)35-24-20-33-17-16-30-8-2-4-11-39(30)44(33)28-35/h1-29H.
What are the key properties of N-phenanthren-3-yl-N-(4-phenanthren-1-ylphenyl)dibenzothiophen-3-amine?
N-phenanthren-3-yl-N-(4-phenanthren-1-ylphenyl)dibenzothiophen-3-amine has a molecular weight of 627.81 g/mol, XLogP of 13.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenanthren-3-yl-N-(4-phenanthren-1-ylphenyl)dibenzothiophen-3-amine is sourced from PubChem (CID 168809970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).