1-N,3-N-diphenyl-1-N,3-N-bis(3-phenylphenyl)naphtho[2,3-b][1]benzothiole-1,3-diamine

C52H36N2S — CID 166856317

IUPAC1-N,3-N-diphenyl-1-N,3-N-bis(3-phenylphenyl)naphtho[2,3-b][1]benzothiole-1,3-diamine
SMILESc1ccc(-c2cccc(N(c3ccccc3)c3cc(N(c4ccccc4)c4cccc(-c5ccccc5)c4)c4c(c3)sc3cc5ccccc5cc34)c2)cc1
InChIInChI=1S/C52H36N2S/c1-5-17-37(18-6-1)39-23-15-29-45(31-39)53(43-25-9-3-10-26-43)47-35-49(52-48-33-41-21-13-14-22-42(41)34-50(48)55-51(52)36-47)54(44-27-11-4-12-28-44)46-30-16-24-40(32-46)38-19-7-2-8-20-38/h1-36H
InChIKeyAGLNYFCVXDPKMR-UHFFFAOYSA-N
MW720.94 g/mol
LogP15.48
Rot. Bonds8

About 1-N,3-N-diphenyl-1-N,3-N-bis(3-phenylphenyl)naphtho[2,3-b][1]benzothiole-1,3-diamine

1-N,3-N-diphenyl-1-N,3-N-bis(3-phenylphenyl)naphtho[2,3-b][1]benzothiole-1,3-diamine (PubChem CID 166856317) has the molecular formula C52H36N2S and a molecular weight of 720.94 g/mol. Its IUPAC name is 1-N,3-N-diphenyl-1-N,3-N-bis(3-phenylphenyl)naphtho[2,3-b][1]benzothiole-1,3-diamine.

Molecular Properties

Compound Name1-N,3-N-diphenyl-1-N,3-N-bis(3-phenylphenyl)naphtho[2,3-b][1]benzothiole-1,3-diamine
PubChem CID166856317
Molecular FormulaC52H36N2S
Molecular Weight720.94 g/mol
Exact Mass720.26
IUPAC Name1-N,3-N-diphenyl-1-N,3-N-bis(3-phenylphenyl)naphtho[2,3-b][1]benzothiole-1,3-diamine
SMILESc1ccc(-c2cccc(N(c3ccccc3)c3cc(N(c4ccccc4)c4cccc(-c5ccccc5)c4)c4c(c3)sc3cc5ccccc5cc34)c2)cc1
InChIInChI=1S/C52H36N2S/c1-5-17-37(18-6-1)39-23-15-29-45(31-39)53(43-25-9-3-10-26-43)47-35-49(52-48-33-41-21-13-14-22-42(41)34-50(48)55-51(52)36-47)54(44-27-11-4-12-28-44)46-30-16-24-40(32-46)38-19-7-2-8-20-38/h1-36H
InChIKeyAGLNYFCVXDPKMR-UHFFFAOYSA-N
XLogP15.48
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.94
LogP ≤ 515.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-N,3-N-diphenyl-1-N,3-N-bis(4-phenylphenyl)naphtho[2,3-b][1]benzothiole-1,3-diamine
CID 166856335
1-N,3-N-dinaphthalen-2-yl-1-N-phenyl-3-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiole-1,3-diamine
CID 166856012
7-N,7-N,9-N-triphenyl-9-N-(3-phenylphenyl)naphtho[1,2-b][1]benzothiole-7,9-diamine
CID 166856828
7-N-phenyl-9-N-(3-phenylphenyl)-7-N,9-N-bis(4-phenylphenyl)naphtho[1,2-b][1]benzothiole-7,9-diamine
CID 166856623
N-[3-[3-[dibenzothiophen-1-yl-(6-phenylnaphthalen-2-yl)amino]phenyl]phenyl]-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiol-1-amine
CID 167086502
3-N-(4-dibenzothiophen-3-ylphenyl)-1-N-phenyl-1-N,3-N-bis(4-phenylphenyl)dibenzothiophene-1,3-diamine
CID 177116813
N-(3-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiol-1-amine
CID 169007475
5-bromo-3-N-dibenzothiophen-3-yl-1-N-naphthalen-2-yl-1-N-phenyl-3-N-(3-phenylphenyl)benzene-1,3-diamine
CID 122634272
N-(13,18-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21,23,25,27-tridecaen-8-yl)-N-(4-phenylphenyl)-13,18-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21,23,25,27-tridecaen-8-amine
CID 149367038
9-N,10-N-dinaphthalen-2-yl-9-N-phenyl-10-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiole-9,10-diamine
CID 166856065
3-dibenzothiophen-3-yl-N-(4-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)aniline
CID 168767536
N-(4-dibenzothiophen-3-ylphenyl)-3-(6-naphthalen-2-ylnaphthalen-2-yl)-N-phenylaniline
CID 174257627

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-diphenyl-1-N,3-N-bis(3-phenylphenyl)naphtho[2,3-b][1]benzothiole-1,3-diamine?
The IUPAC name of 1-N,3-N-diphenyl-1-N,3-N-bis(3-phenylphenyl)naphtho[2,3-b][1]benzothiole-1,3-diamine (CID 166856317) is 1-N,3-N-diphenyl-1-N,3-N-bis(3-phenylphenyl)naphtho[2,3-b][1]benzothiole-1,3-diamine.
What is the SMILES notation for 1-N,3-N-diphenyl-1-N,3-N-bis(3-phenylphenyl)naphtho[2,3-b][1]benzothiole-1,3-diamine?
The canonical SMILES for 1-N,3-N-diphenyl-1-N,3-N-bis(3-phenylphenyl)naphtho[2,3-b][1]benzothiole-1,3-diamine is c1ccc(-c2cccc(N(c3ccccc3)c3cc(N(c4ccccc4)c4cccc(-c5ccccc5)c4)c4c(c3)sc3cc5ccccc5cc34)c2)cc1.
What is the InChIKey of 1-N,3-N-diphenyl-1-N,3-N-bis(3-phenylphenyl)naphtho[2,3-b][1]benzothiole-1,3-diamine?
The InChIKey is AGLNYFCVXDPKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36N2S/c1-5-17-37(18-6-1)39-23-15-29-45(31-39)53(43-25-9-3-10-26-43)47-35-49(52-48-33-41-21-13-14-22-42(41)34-50(48)55-51(52)36-47)54(44-27-11-4-12-28-44)46-30-16-24-40(32-46)38-19-7-2-8-20-38/h1-36H.
What are the key properties of 1-N,3-N-diphenyl-1-N,3-N-bis(3-phenylphenyl)naphtho[2,3-b][1]benzothiole-1,3-diamine?
1-N,3-N-diphenyl-1-N,3-N-bis(3-phenylphenyl)naphtho[2,3-b][1]benzothiole-1,3-diamine has a molecular weight of 720.94 g/mol, XLogP of 15.48, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-diphenyl-1-N,3-N-bis(3-phenylphenyl)naphtho[2,3-b][1]benzothiole-1,3-diamine is sourced from PubChem (CID 166856317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).