N-pyren-1-yldibenzothiophen-4-amine

C28H17NS — CID 137457081

IUPACN-pyren-1-yldibenzothiophen-4-amine
SMILESc1cc2ccc3ccc(Nc4cccc5c4sc4ccccc45)c4ccc(c1)c2c34
InChIInChI=1S/C28H17NS/c1-2-10-25-20(7-1)21-8-4-9-24(28(21)30-25)29-23-16-14-19-12-11-17-5-3-6-18-13-15-22(23)27(19)26(17)18/h1-16,29H
InChIKeyAZFHLKUILYYHEL-UHFFFAOYSA-N
MW399.52 g/mol
LogP8.70
Rot. Bonds2

About N-pyren-1-yldibenzothiophen-4-amine

N-pyren-1-yldibenzothiophen-4-amine (PubChem CID 137457081) has the molecular formula C28H17NS and a molecular weight of 399.52 g/mol. Its IUPAC name is N-pyren-1-yldibenzothiophen-4-amine.

Molecular Properties

Compound NameN-pyren-1-yldibenzothiophen-4-amine
PubChem CID137457081
Molecular FormulaC28H17NS
Molecular Weight399.52 g/mol
Exact Mass399.11
IUPAC NameN-pyren-1-yldibenzothiophen-4-amine
SMILESc1cc2ccc3ccc(Nc4cccc5c4sc4ccccc45)c4ccc(c1)c2c34
InChIInChI=1S/C28H17NS/c1-2-10-25-20(7-1)21-8-4-9-24(28(21)30-25)29-23-16-14-19-12-11-17-5-3-6-18-13-15-22(23)27(19)26(17)18/h1-16,29H
InChIKeyAZFHLKUILYYHEL-UHFFFAOYSA-N
XLogP8.70
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.52
LogP ≤ 58.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(5-dibenzothiophen-4-ylpyren-1-yl)dibenzothiophene
CID 176846423
N-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]dibenzothiophen-4-amine
CID 177113837
N-[4-(2-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 177286416
N-dibenzothiophen-4-yl-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine
CID 165049088
N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophen-4-amine
CID 171444458
N-[3-(3-naphthalen-2-ylphenyl)phenyl]dibenzothiophen-4-amine
CID 175616007
N-[4-[3-dibenzothiophen-4-yl-4-(naphthalen-1-ylamino)phenyl]-2-phenylphenyl]naphthalen-1-amine
CID 121343304
4-(8-dibenzothiophen-4-yl-10-pyren-4-ylanthracen-1-yl)dibenzothiophene
CID 155334507
9,23-dithiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene
CID 13284338
N-(3-phenylphenyl)dibenzothiophen-4-amine
CID 147227535
N-[2-[2-(dibenzothiophen-4-ylamino)phenyl]phenyl]dibenzofuran-2-amine
CID 129082368
N-ethyldibenzothiophen-4-amine
CID 166464988

Frequently Asked Questions

What is the IUPAC name of N-pyren-1-yldibenzothiophen-4-amine?
The IUPAC name of N-pyren-1-yldibenzothiophen-4-amine (CID 137457081) is N-pyren-1-yldibenzothiophen-4-amine.
What is the SMILES notation for N-pyren-1-yldibenzothiophen-4-amine?
The canonical SMILES for N-pyren-1-yldibenzothiophen-4-amine is c1cc2ccc3ccc(Nc4cccc5c4sc4ccccc45)c4ccc(c1)c2c34.
What is the InChIKey of N-pyren-1-yldibenzothiophen-4-amine?
The InChIKey is AZFHLKUILYYHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17NS/c1-2-10-25-20(7-1)21-8-4-9-24(28(21)30-25)29-23-16-14-19-12-11-17-5-3-6-18-13-15-22(23)27(19)26(17)18/h1-16,29H.
What are the key properties of N-pyren-1-yldibenzothiophen-4-amine?
N-pyren-1-yldibenzothiophen-4-amine has a molecular weight of 399.52 g/mol, XLogP of 8.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-pyren-1-yldibenzothiophen-4-amine is sourced from PubChem (CID 137457081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).