N-[4-(4-naphthalen-2-ylphenyl)phenyl]-N-phenanthren-9-yldibenzothiophen-3-amine

C48H31NS — CID 163769563

IUPACN-[4-(4-naphthalen-2-ylphenyl)phenyl]-N-phenanthren-9-yldibenzothiophen-3-amine
SMILESc1ccc2cc(-c3ccc(-c4ccc(N(c5ccc6c(c5)sc5ccccc56)c5cc6ccccc6c6ccccc56)cc4)cc3)ccc2c1
InChIInChI=1S/C48H31NS/c1-2-10-36-29-37(22-21-32(36)9-1)35-19-17-33(18-20-35)34-23-25-39(26-24-34)49(40-27-28-45-44-15-7-8-16-47(44)50-48(45)31-40)46-30-38-11-3-4-12-41(38)42-13-5-6-14-43(42)46/h1-31H
InChIKeyLECZIVIZELWFFT-UHFFFAOYSA-N
MW653.85 g/mol
LogP14.32
Rot. Bonds5

About N-[4-(4-naphthalen-2-ylphenyl)phenyl]-N-phenanthren-9-yldibenzothiophen-3-amine

N-[4-(4-naphthalen-2-ylphenyl)phenyl]-N-phenanthren-9-yldibenzothiophen-3-amine (PubChem CID 163769563) has the molecular formula C48H31NS and a molecular weight of 653.85 g/mol. Its IUPAC name is N-[4-(4-naphthalen-2-ylphenyl)phenyl]-N-phenanthren-9-yldibenzothiophen-3-amine.

Molecular Properties

Compound NameN-[4-(4-naphthalen-2-ylphenyl)phenyl]-N-phenanthren-9-yldibenzothiophen-3-amine
PubChem CID163769563
Molecular FormulaC48H31NS
Molecular Weight653.85 g/mol
Exact Mass653.22
IUPAC NameN-[4-(4-naphthalen-2-ylphenyl)phenyl]-N-phenanthren-9-yldibenzothiophen-3-amine
SMILESc1ccc2cc(-c3ccc(-c4ccc(N(c5ccc6c(c5)sc5ccccc56)c5cc6ccccc6c6ccccc56)cc4)cc3)ccc2c1
InChIInChI=1S/C48H31NS/c1-2-10-36-29-37(22-21-32(36)9-1)35-19-17-33(18-20-35)34-23-25-39(26-24-34)49(40-27-28-45-44-15-7-8-16-47(44)50-48(45)31-40)46-30-38-11-3-4-12-41(38)42-13-5-6-14-43(42)46/h1-31H
InChIKeyLECZIVIZELWFFT-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

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
N-(7-phenylphenanthren-9-yl)-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 164747989
N-(4-naphthalen-2-ylphenyl)-N-phenanthren-3-yldibenzothiophen-3-amine
CID 168809897
N-naphthalen-2-yl-N-[6-(4-naphthalen-2-ylphenyl)naphthalen-2-yl]dibenzothiophen-3-amine
CID 174256597
N-naphthalen-1-yl-N-[7-(4-naphthalen-2-ylphenyl)naphthalen-2-yl]dibenzothiophen-3-amine
CID 174256598
N-dibenzothiophen-3-yl-N-[4-[4-(3-naphthalen-2-ylphenyl)phenyl]phenyl]dibenzothiophen-4-amine
CID 166566346
N-(4-dibenzothiophen-1-ylphenyl)-N-(3-naphthalen-2-ylphenyl)phenanthren-9-amine
CID 167324405
N-(4-dibenzothiophen-3-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-4-phenylaniline
CID 118640861
N-(4-dibenzothiophen-3-ylphenyl)-3-naphthalen-2-yl-N-(3-phenanthren-9-ylphenyl)aniline
CID 166566706
N-(4-phenanthren-2-ylphenyl)-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzothiophen-3-amine
CID 167234946
N-dibenzothiophen-3-yl-N-(4-naphthalen-2-ylphenyl)dibenzofuran-1-amine
CID 163686453
N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-phenanthren-9-yldibenzothiophen-2-amine
CID 169062364

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-naphthalen-2-ylphenyl)phenyl]-N-phenanthren-9-yldibenzothiophen-3-amine?
The IUPAC name of N-[4-(4-naphthalen-2-ylphenyl)phenyl]-N-phenanthren-9-yldibenzothiophen-3-amine (CID 163769563) is N-[4-(4-naphthalen-2-ylphenyl)phenyl]-N-phenanthren-9-yldibenzothiophen-3-amine.
What is the SMILES notation for N-[4-(4-naphthalen-2-ylphenyl)phenyl]-N-phenanthren-9-yldibenzothiophen-3-amine?
The canonical SMILES for N-[4-(4-naphthalen-2-ylphenyl)phenyl]-N-phenanthren-9-yldibenzothiophen-3-amine is c1ccc2cc(-c3ccc(-c4ccc(N(c5ccc6c(c5)sc5ccccc56)c5cc6ccccc6c6ccccc56)cc4)cc3)ccc2c1.
What is the InChIKey of N-[4-(4-naphthalen-2-ylphenyl)phenyl]-N-phenanthren-9-yldibenzothiophen-3-amine?
The InChIKey is LECZIVIZELWFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31NS/c1-2-10-36-29-37(22-21-32(36)9-1)35-19-17-33(18-20-35)34-23-25-39(26-24-34)49(40-27-28-45-44-15-7-8-16-47(44)50-48(45)31-40)46-30-38-11-3-4-12-41(38)42-13-5-6-14-43(42)46/h1-31H.
What are the key properties of N-[4-(4-naphthalen-2-ylphenyl)phenyl]-N-phenanthren-9-yldibenzothiophen-3-amine?
N-[4-(4-naphthalen-2-ylphenyl)phenyl]-N-phenanthren-9-yldibenzothiophen-3-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-(4-naphthalen-2-ylphenyl)phenyl]-N-phenanthren-9-yldibenzothiophen-3-amine is sourced from PubChem (CID 163769563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).