N-(4-dibenzothiophen-2-ylnaphthalen-1-yl)-N-naphthalen-1-yldibenzofuran-3-amine

C44H27NOS — CID 129085321

IUPACN-(4-dibenzothiophen-2-ylnaphthalen-1-yl)-N-naphthalen-1-yldibenzofuran-3-amine
SMILESc1ccc2c(N(c3ccc4c(c3)oc3ccccc34)c3ccc(-c4ccc5sc6ccccc6c5c4)c4ccccc34)cccc2c1
InChIInChI=1S/C44H27NOS/c1-2-12-32-28(10-1)11-9-17-39(32)45(30-21-22-36-35-15-5-7-18-41(35)46-42(36)27-30)40-24-23-31(33-13-3-4-14-34(33)40)29-20-25-44-38(26-29)37-16-6-8-19-43(37)47-44/h1-27H
InChIKeyARWAEXTUHXUPTG-UHFFFAOYSA-N
MW617.77 g/mol
LogP13.40
Rot. Bonds4

About N-(4-dibenzothiophen-2-ylnaphthalen-1-yl)-N-naphthalen-1-yldibenzofuran-3-amine

N-(4-dibenzothiophen-2-ylnaphthalen-1-yl)-N-naphthalen-1-yldibenzofuran-3-amine (PubChem CID 129085321) has the molecular formula C44H27NOS and a molecular weight of 617.77 g/mol. Its IUPAC name is N-(4-dibenzothiophen-2-ylnaphthalen-1-yl)-N-naphthalen-1-yldibenzofuran-3-amine.

Molecular Properties

Compound NameN-(4-dibenzothiophen-2-ylnaphthalen-1-yl)-N-naphthalen-1-yldibenzofuran-3-amine
PubChem CID129085321
Molecular FormulaC44H27NOS
Molecular Weight617.77 g/mol
Exact Mass617.18
IUPAC NameN-(4-dibenzothiophen-2-ylnaphthalen-1-yl)-N-naphthalen-1-yldibenzofuran-3-amine
SMILESc1ccc2c(N(c3ccc4c(c3)oc3ccccc34)c3ccc(-c4ccc5sc6ccccc6c5c4)c4ccccc34)cccc2c1
InChIInChI=1S/C44H27NOS/c1-2-12-32-28(10-1)11-9-17-39(32)45(30-21-22-36-35-15-5-7-18-41(35)46-42(36)27-30)40-24-23-31(33-13-3-4-14-34(33)40)29-20-25-44-38(26-29)37-16-6-8-19-43(37)47-44/h1-27H
InChIKeyARWAEXTUHXUPTG-UHFFFAOYSA-N
XLogP13.40
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.77
LogP ≤ 513.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzothiophen-2-ylnaphthalen-1-yl)-N-naphthalen-1-yldibenzofuran-3-amine?
The IUPAC name of N-(4-dibenzothiophen-2-ylnaphthalen-1-yl)-N-naphthalen-1-yldibenzofuran-3-amine (CID 129085321) is N-(4-dibenzothiophen-2-ylnaphthalen-1-yl)-N-naphthalen-1-yldibenzofuran-3-amine.
What is the SMILES notation for N-(4-dibenzothiophen-2-ylnaphthalen-1-yl)-N-naphthalen-1-yldibenzofuran-3-amine?
The canonical SMILES for N-(4-dibenzothiophen-2-ylnaphthalen-1-yl)-N-naphthalen-1-yldibenzofuran-3-amine is c1ccc2c(N(c3ccc4c(c3)oc3ccccc34)c3ccc(-c4ccc5sc6ccccc6c5c4)c4ccccc34)cccc2c1.
What is the InChIKey of N-(4-dibenzothiophen-2-ylnaphthalen-1-yl)-N-naphthalen-1-yldibenzofuran-3-amine?
The InChIKey is ARWAEXTUHXUPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27NOS/c1-2-12-32-28(10-1)11-9-17-39(32)45(30-21-22-36-35-15-5-7-18-41(35)46-42(36)27-30)40-24-23-31(33-13-3-4-14-34(33)40)29-20-25-44-38(26-29)37-16-6-8-19-43(37)47-44/h1-27H.
What are the key properties of N-(4-dibenzothiophen-2-ylnaphthalen-1-yl)-N-naphthalen-1-yldibenzofuran-3-amine?
N-(4-dibenzothiophen-2-ylnaphthalen-1-yl)-N-naphthalen-1-yldibenzofuran-3-amine has a molecular weight of 617.77 g/mol, XLogP of 13.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-dibenzothiophen-2-ylnaphthalen-1-yl)-N-naphthalen-1-yldibenzofuran-3-amine is sourced from PubChem (CID 129085321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).