N-(4-naphtho[1,2-b][1]benzothiol-8-ylphenyl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-10-amine

C50H31NOS — CID 118616293

IUPACN-(4-naphtho[1,2-b][1]benzothiol-8-ylphenyl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-10-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccc5sc6c7ccccc7ccc6c5c4)cc3)c3cccc4c3oc3c5ccccc5ccc43)cc2)cc1
InChIInChI=1S/C50H31NOS/c1-2-9-32(10-3-1)33-17-24-38(25-18-33)51(46-16-8-15-42-43-28-21-35-11-4-6-13-40(35)48(43)52-49(42)46)39-26-19-34(20-27-39)37-23-30-47-45(31-37)44-29-22-36-12-5-7-14-41(36)50(44)53-47/h1-31H
InChIKeyMPDLHEVMYMIIKB-UHFFFAOYSA-N
MW693.87 g/mol
LogP15.06
Rot. Bonds5

About N-(4-naphtho[1,2-b][1]benzothiol-8-ylphenyl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-10-amine

N-(4-naphtho[1,2-b][1]benzothiol-8-ylphenyl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-10-amine (PubChem CID 118616293) has the molecular formula C50H31NOS and a molecular weight of 693.87 g/mol. Its IUPAC name is N-(4-naphtho[1,2-b][1]benzothiol-8-ylphenyl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-10-amine.

Molecular Properties

Compound NameN-(4-naphtho[1,2-b][1]benzothiol-8-ylphenyl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-10-amine
PubChem CID118616293
Molecular FormulaC50H31NOS
Molecular Weight693.87 g/mol
Exact Mass693.21
IUPAC NameN-(4-naphtho[1,2-b][1]benzothiol-8-ylphenyl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-10-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccc5sc6c7ccccc7ccc6c5c4)cc3)c3cccc4c3oc3c5ccccc5ccc43)cc2)cc1
InChIInChI=1S/C50H31NOS/c1-2-9-32(10-3-1)33-17-24-38(25-18-33)51(46-16-8-15-42-43-28-21-35-11-4-6-13-40(35)48(43)52-49(42)46)39-26-19-34(20-27-39)37-23-30-47-45(31-37)44-29-22-36-12-5-7-14-41(36)50(44)53-47/h1-31H
InChIKeyMPDLHEVMYMIIKB-UHFFFAOYSA-N
XLogP15.06
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.87
LogP ≤ 515.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-benzo[g]phenanthren-3-ylphenyl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-10-amine
CID 167182004
N-(3-naphthalen-2-ylphenyl)-N-(4-naphtho[1,2-b][1]benzofuran-8-ylphenyl)naphtho[1,2-b][1]benzothiol-8-amine
CID 118616283
N-dibenzothiophen-4-yl-10-phenyl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-8-amine
CID 170239541
N-(4-dibenzothiophen-2-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzofuran-7-amine
CID 171737614
N-(3-dibenzothiophen-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine
CID 171739447
N-phenyl-N-[4-[8-[4-(N-(3-phenylphenyl)anilino)phenyl]naphthalen-2-yl]phenyl]naphtho[1,2-b][1]benzofuran-10-amine
CID 166917437
N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-10-amine
CID 169063295
N-dibenzothiophen-4-yl-10-[4-(3,5-diphenylphenyl)phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-8-amine
CID 170243061
N-(4-naphtho[1,2-b][1]benzofuran-10-ylphenyl)-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-4-(3-phenylphenyl)aniline
CID 118616110
N-chrysen-6-yl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-10-amine
CID 170140332
N-dibenzothiophen-4-yl-9-phenyl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-10-amine
CID 170675705
N-(4-dibenzothiophen-2-ylphenyl)-6-phenyl-N-[4-(2-phenylphenyl)phenyl]dibenzofuran-4-amine
CID 167397670

Frequently Asked Questions

What is the IUPAC name of N-(4-naphtho[1,2-b][1]benzothiol-8-ylphenyl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-10-amine?
The IUPAC name of N-(4-naphtho[1,2-b][1]benzothiol-8-ylphenyl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-10-amine (CID 118616293) is N-(4-naphtho[1,2-b][1]benzothiol-8-ylphenyl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-10-amine.
What is the SMILES notation for N-(4-naphtho[1,2-b][1]benzothiol-8-ylphenyl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-10-amine?
The canonical SMILES for N-(4-naphtho[1,2-b][1]benzothiol-8-ylphenyl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-10-amine is c1ccc(-c2ccc(N(c3ccc(-c4ccc5sc6c7ccccc7ccc6c5c4)cc3)c3cccc4c3oc3c5ccccc5ccc43)cc2)cc1.
What is the InChIKey of N-(4-naphtho[1,2-b][1]benzothiol-8-ylphenyl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-10-amine?
The InChIKey is MPDLHEVMYMIIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31NOS/c1-2-9-32(10-3-1)33-17-24-38(25-18-33)51(46-16-8-15-42-43-28-21-35-11-4-6-13-40(35)48(43)52-49(42)46)39-26-19-34(20-27-39)37-23-30-47-45(31-37)44-29-22-36-12-5-7-14-41(36)50(44)53-47/h1-31H.
What are the key properties of N-(4-naphtho[1,2-b][1]benzothiol-8-ylphenyl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-10-amine?
N-(4-naphtho[1,2-b][1]benzothiol-8-ylphenyl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-10-amine has a molecular weight of 693.87 g/mol, XLogP of 15.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-naphtho[1,2-b][1]benzothiol-8-ylphenyl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-10-amine is sourced from PubChem (CID 118616293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).