N-naphthalen-2-yl-N-naphtho[1,2-b][1]benzothiol-2-ylnaphtho[2,1-b][1]benzofuran-10-amine

C42H25NOS — CID 176735078

IUPACN-naphthalen-2-yl-N-naphtho[1,2-b][1]benzothiol-2-ylnaphtho[2,1-b][1]benzofuran-10-amine
SMILESc1ccc2cc(N(c3ccc4ccc5c6ccccc6sc5c4c3)c3ccc4oc5ccc6ccccc6c5c4c3)ccc2c1
InChIInChI=1S/C42H25NOS/c1-2-9-29-23-30(17-13-26(29)7-1)43(31-18-14-28-15-20-35-34-11-5-6-12-40(34)45-42(35)36(28)24-31)32-19-22-38-37(25-32)41-33-10-4-3-8-27(33)16-21-39(41)44-38/h1-25H
InChIKeyOYRDEBSCDCEKRL-UHFFFAOYSA-N
MW591.74 g/mol
LogP12.88
Rot. Bonds3

About N-naphthalen-2-yl-N-naphtho[1,2-b][1]benzothiol-2-ylnaphtho[2,1-b][1]benzofuran-10-amine

N-naphthalen-2-yl-N-naphtho[1,2-b][1]benzothiol-2-ylnaphtho[2,1-b][1]benzofuran-10-amine (PubChem CID 176735078) has the molecular formula C42H25NOS and a molecular weight of 591.74 g/mol. Its IUPAC name is N-naphthalen-2-yl-N-naphtho[1,2-b][1]benzothiol-2-ylnaphtho[2,1-b][1]benzofuran-10-amine.

Molecular Properties

Compound NameN-naphthalen-2-yl-N-naphtho[1,2-b][1]benzothiol-2-ylnaphtho[2,1-b][1]benzofuran-10-amine
PubChem CID176735078
Molecular FormulaC42H25NOS
Molecular Weight591.74 g/mol
Exact Mass591.17
IUPAC NameN-naphthalen-2-yl-N-naphtho[1,2-b][1]benzothiol-2-ylnaphtho[2,1-b][1]benzofuran-10-amine
SMILESc1ccc2cc(N(c3ccc4ccc5c6ccccc6sc5c4c3)c3ccc4oc5ccc6ccccc6c5c4c3)ccc2c1
InChIInChI=1S/C42H25NOS/c1-2-9-29-23-30(17-13-26(29)7-1)43(31-18-14-28-15-20-35-34-11-5-6-12-40(34)45-42(35)36(28)24-31)32-19-22-38-37(25-32)41-33-10-4-3-8-27(33)16-21-39(41)44-38/h1-25H
InChIKeyOYRDEBSCDCEKRL-UHFFFAOYSA-N
XLogP12.88
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.74
LogP ≤ 512.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

8-N,8-N-dinaphthalen-2-yl-2-N-naphtho[2,1-b][1]benzofuran-10-yl-2-N-phenyldibenzothiophene-2,8-diamine
CID 170044237
N-benzo[g]phenanthren-3-yl-N-dibenzothiophen-3-yldibenzofuran-3-amine
CID 167183946
N-dibenzothiophen-3-yl-N-naphtho[2,1-b][1]benzothiol-3-yldibenzofuran-2-amine
CID 170040034
N-(4-benzo[g]phenanthren-3-ylphenyl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-2-amine
CID 167183498
N-dibenzofuran-2-yl-N-naphtho[2,1-b][1]benzothiol-2-yldibenzofuran-2-amine
CID 170039344
N-(4-benzo[c]phenanthren-2-ylphenyl)-N-dibenzothiophen-4-yldibenzofuran-2-amine
CID 167182355
7-N-dibenzofuran-3-yl-2-N-dibenzothiophen-3-yl-2-N,7-N-diphenylnaphthalene-2,7-diamine
CID 166917120
N-chrysen-3-yl-N-dibenzothiophen-2-yldibenzofuran-3-amine
CID 170137144
7-N-dibenzothiophen-3-yl-2-N,2-N-dinaphthalen-2-yl-7-N-phenyldibenzothiophene-2,7-diamine
CID 134553264
N-dibenzothiophen-2-yl-N-(4-naphtho[2,1-b][1]benzofuran-3-ylphenyl)dibenzothiophen-2-amine
CID 170032426
N,N-di(dibenzothiophen-3-yl)-2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazol-9-amine
CID 167123968
N-dibenzothiophen-2-yl-N-(4-naphtho[2,1-b][1]benzofuran-2-ylphenyl)dibenzothiophen-3-amine
CID 170031847

Frequently Asked Questions

What is the IUPAC name of N-naphthalen-2-yl-N-naphtho[1,2-b][1]benzothiol-2-ylnaphtho[2,1-b][1]benzofuran-10-amine?
The IUPAC name of N-naphthalen-2-yl-N-naphtho[1,2-b][1]benzothiol-2-ylnaphtho[2,1-b][1]benzofuran-10-amine (CID 176735078) is N-naphthalen-2-yl-N-naphtho[1,2-b][1]benzothiol-2-ylnaphtho[2,1-b][1]benzofuran-10-amine.
What is the SMILES notation for N-naphthalen-2-yl-N-naphtho[1,2-b][1]benzothiol-2-ylnaphtho[2,1-b][1]benzofuran-10-amine?
The canonical SMILES for N-naphthalen-2-yl-N-naphtho[1,2-b][1]benzothiol-2-ylnaphtho[2,1-b][1]benzofuran-10-amine is c1ccc2cc(N(c3ccc4ccc5c6ccccc6sc5c4c3)c3ccc4oc5ccc6ccccc6c5c4c3)ccc2c1.
What is the InChIKey of N-naphthalen-2-yl-N-naphtho[1,2-b][1]benzothiol-2-ylnaphtho[2,1-b][1]benzofuran-10-amine?
The InChIKey is OYRDEBSCDCEKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25NOS/c1-2-9-29-23-30(17-13-26(29)7-1)43(31-18-14-28-15-20-35-34-11-5-6-12-40(34)45-42(35)36(28)24-31)32-19-22-38-37(25-32)41-33-10-4-3-8-27(33)16-21-39(41)44-38/h1-25H.
What are the key properties of N-naphthalen-2-yl-N-naphtho[1,2-b][1]benzothiol-2-ylnaphtho[2,1-b][1]benzofuran-10-amine?
N-naphthalen-2-yl-N-naphtho[1,2-b][1]benzothiol-2-ylnaphtho[2,1-b][1]benzofuran-10-amine has a molecular weight of 591.74 g/mol, XLogP of 12.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-naphthalen-2-yl-N-naphtho[1,2-b][1]benzothiol-2-ylnaphtho[2,1-b][1]benzofuran-10-amine is sourced from PubChem (CID 176735078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).