N-(4-dibenzothiophen-1-ylphenyl)-N-(3-naphthalen-2-ylphenyl)phenanthren-9-amine

C48H31NS — CID 167324405

IUPACN-(4-dibenzothiophen-1-ylphenyl)-N-(3-naphthalen-2-ylphenyl)phenanthren-9-amine
SMILESc1cc(-c2ccc3ccccc3c2)cc(N(c2ccc(-c3cccc4sc5ccccc5c34)cc2)c2cc3ccccc3c3ccccc23)c1
InChIInChI=1S/C48H31NS/c1-2-12-34-29-36(24-23-32(34)11-1)35-14-9-15-39(30-35)49(45-31-37-13-3-4-16-40(37)42-17-5-6-18-43(42)45)38-27-25-33(26-28-38)41-20-10-22-47-48(41)44-19-7-8-21-46(44)50-47/h1-31H
InChIKeyKDIBMEUNOFASBK-UHFFFAOYSA-N
MW653.85 g/mol
LogP14.32
Rot. Bonds5

About N-(4-dibenzothiophen-1-ylphenyl)-N-(3-naphthalen-2-ylphenyl)phenanthren-9-amine

N-(4-dibenzothiophen-1-ylphenyl)-N-(3-naphthalen-2-ylphenyl)phenanthren-9-amine (PubChem CID 167324405) has the molecular formula C48H31NS and a molecular weight of 653.85 g/mol. Its IUPAC name is N-(4-dibenzothiophen-1-ylphenyl)-N-(3-naphthalen-2-ylphenyl)phenanthren-9-amine.

Molecular Properties

Compound NameN-(4-dibenzothiophen-1-ylphenyl)-N-(3-naphthalen-2-ylphenyl)phenanthren-9-amine
PubChem CID167324405
Molecular FormulaC48H31NS
Molecular Weight653.85 g/mol
Exact Mass653.22
IUPAC NameN-(4-dibenzothiophen-1-ylphenyl)-N-(3-naphthalen-2-ylphenyl)phenanthren-9-amine
SMILESc1cc(-c2ccc3ccccc3c2)cc(N(c2ccc(-c3cccc4sc5ccccc5c34)cc2)c2cc3ccccc3c3ccccc23)c1
InChIInChI=1S/C48H31NS/c1-2-12-34-29-36(24-23-32(34)11-1)35-14-9-15-39(30-35)49(45-31-37-13-3-4-16-40(37)42-17-5-6-18-43(42)45)38-27-25-33(26-28-38)41-20-10-22-47-48(41)44-19-7-8-21-46(44)50-47/h1-31H
InChIKeyKDIBMEUNOFASBK-UHFFFAOYSA-N
XLogP14.32
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.85
LogP ≤ 514.32
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

2-dibenzothiophen-1-yl-N-(3-dibenzothiophen-1-ylphenyl)-N-(4-naphthalen-2-ylphenyl)aniline
CID 163818280
N-(3-dibenzothiophen-1-ylphenyl)-3-naphthalen-2-yl-N-(4-naphthalen-1-ylphenyl)aniline
CID 168767282
N-(3-naphthalen-2-ylphenyl)-N-phenyldibenzothiophen-1-amine
CID 167324059
2-dibenzothiophen-1-yl-N-(3-naphthalen-2-ylphenyl)-N-(4-naphthalen-1-ylphenyl)aniline
CID 167326060
N-(4-naphthalen-1-ylphenyl)-N-phenanthren-9-yldibenzothiophen-3-amine;N-(4-naphthalen-2-ylphenyl)-N-phenanthren-9-yldibenzothiophen-3-amine;N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-phenanthren-9-yldibenzothiophen-3-amine
CID 163990903
6-dibenzothiophen-1-yl-N-naphthalen-1-yl-N-[3-[3-[N-naphthalen-1-yl-3-(4-phenylphenyl)anilino]phenyl]phenyl]naphthalen-2-amine
CID 167086761
N-(4-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-N-(3-phenylphenyl)phenanthren-9-amine
CID 170038407
3-naphthalen-2-yl-N-(4-naphtho[2,1-b][1]benzothiol-4-ylphenyl)-N-(4-phenylphenyl)aniline
CID 170038025
N-naphthalen-1-yl-N-(4-naphthalen-2-ylphenyl)-9-(4-phenylphenyl)dibenzothiophen-2-amine
CID 166055525
N-(3-naphthalen-2-ylphenyl)-N-(3-phenylphenyl)phenanthren-9-amine
CID 155303616
N-[3-[3-(4-naphtho[1,2-b][1]benzothiol-6-yl-N-phenanthren-9-ylanilino)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-7-phenylphenanthren-2-amine
CID 167086766
2-dibenzothiophen-1-yl-N-(3-dibenzothiophen-2-ylphenyl)-N-(4-naphthalen-2-ylphenyl)aniline
CID 163651994

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzothiophen-1-ylphenyl)-N-(3-naphthalen-2-ylphenyl)phenanthren-9-amine?
The IUPAC name of N-(4-dibenzothiophen-1-ylphenyl)-N-(3-naphthalen-2-ylphenyl)phenanthren-9-amine (CID 167324405) is N-(4-dibenzothiophen-1-ylphenyl)-N-(3-naphthalen-2-ylphenyl)phenanthren-9-amine.
What is the SMILES notation for N-(4-dibenzothiophen-1-ylphenyl)-N-(3-naphthalen-2-ylphenyl)phenanthren-9-amine?
The canonical SMILES for N-(4-dibenzothiophen-1-ylphenyl)-N-(3-naphthalen-2-ylphenyl)phenanthren-9-amine is c1cc(-c2ccc3ccccc3c2)cc(N(c2ccc(-c3cccc4sc5ccccc5c34)cc2)c2cc3ccccc3c3ccccc23)c1.
What is the InChIKey of N-(4-dibenzothiophen-1-ylphenyl)-N-(3-naphthalen-2-ylphenyl)phenanthren-9-amine?
The InChIKey is KDIBMEUNOFASBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31NS/c1-2-12-34-29-36(24-23-32(34)11-1)35-14-9-15-39(30-35)49(45-31-37-13-3-4-16-40(37)42-17-5-6-18-43(42)45)38-27-25-33(26-28-38)41-20-10-22-47-48(41)44-19-7-8-21-46(44)50-47/h1-31H.
What are the key properties of N-(4-dibenzothiophen-1-ylphenyl)-N-(3-naphthalen-2-ylphenyl)phenanthren-9-amine?
N-(4-dibenzothiophen-1-ylphenyl)-N-(3-naphthalen-2-ylphenyl)phenanthren-9-amine has a molecular weight of 653.85 g/mol, XLogP of 14.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-dibenzothiophen-1-ylphenyl)-N-(3-naphthalen-2-ylphenyl)phenanthren-9-amine is sourced from PubChem (CID 167324405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).