1-N,3-N-dinaphthalen-2-yl-1-N-phenyl-3-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiole-1,3-diamine

C54H36N2S — CID 166856012

IUPAC1-N,3-N-dinaphthalen-2-yl-1-N-phenyl-3-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiole-1,3-diamine
SMILESc1ccc(-c2ccc(N(c3ccc4ccccc4c3)c3cc(N(c4ccccc4)c4ccc5ccccc5c4)c4c(c3)sc3cc5ccccc5cc34)cc2)cc1
InChIInChI=1S/C54H36N2S/c1-3-13-37(14-4-1)40-23-27-46(28-24-40)55(47-29-25-38-15-7-9-17-41(38)31-47)49-35-51(54-50-33-43-19-11-12-20-44(43)34-52(50)57-53(54)36-49)56(45-21-5-2-6-22-45)48-30-26-39-16-8-10-18-42(39)32-48/h1-36H
InChIKeyMMSVLJXPLOJHSW-UHFFFAOYSA-N
MW744.96 g/mol
LogP16.12
Rot. Bonds7

About 1-N,3-N-dinaphthalen-2-yl-1-N-phenyl-3-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiole-1,3-diamine

1-N,3-N-dinaphthalen-2-yl-1-N-phenyl-3-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiole-1,3-diamine (PubChem CID 166856012) has the molecular formula C54H36N2S and a molecular weight of 744.96 g/mol. Its IUPAC name is 1-N,3-N-dinaphthalen-2-yl-1-N-phenyl-3-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiole-1,3-diamine.

Molecular Properties

Compound Name1-N,3-N-dinaphthalen-2-yl-1-N-phenyl-3-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiole-1,3-diamine
PubChem CID166856012
Molecular FormulaC54H36N2S
Molecular Weight744.96 g/mol
Exact Mass744.26
IUPAC Name1-N,3-N-dinaphthalen-2-yl-1-N-phenyl-3-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiole-1,3-diamine
SMILESc1ccc(-c2ccc(N(c3ccc4ccccc4c3)c3cc(N(c4ccccc4)c4ccc5ccccc5c4)c4c(c3)sc3cc5ccccc5cc34)cc2)cc1
InChIInChI=1S/C54H36N2S/c1-3-13-37(14-4-1)40-23-27-46(28-24-40)55(47-29-25-38-15-7-9-17-41(38)31-47)49-35-51(54-50-33-43-19-11-12-20-44(43)34-52(50)57-53(54)36-49)56(45-21-5-2-6-22-45)48-30-26-39-16-8-10-18-42(39)32-48/h1-36H
InChIKeyMMSVLJXPLOJHSW-UHFFFAOYSA-N
XLogP16.12
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.96
LogP ≤ 516.12
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-diphenyl-1-N,3-N-bis(3-phenylphenyl)naphtho[2,3-b][1]benzothiole-1,3-diamine
CID 166856317
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
N-naphthalen-2-yl-N-phenyl-12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-9-amine
CID 90263616
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
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
5-bromo-3-N-dibenzothiophen-3-yl-1-N-naphthalen-2-yl-1-N-phenyl-3-N-(4-phenylphenyl)benzene-1,3-diamine
CID 134471585
3-N-(4-dibenzothiophen-3-ylphenyl)-1-N-phenyl-1-N,3-N-bis(4-phenylphenyl)dibenzothiophene-1,3-diamine
CID 177116813
7-N,7-N,9-N-triphenyl-9-N-(3-phenylphenyl)naphtho[1,2-b][1]benzothiole-7,9-diamine
CID 166856828
5-N,9-N-dinaphthalen-2-yl-5-N,9-N-diphenylnaphtho[2,1-b][1]benzothiole-5,9-diamine
CID 122416705
N-(7-phenanthren-9-ylnaphthalen-2-yl)-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiol-1-amine
CID 169007066
7-N-[3-(N-dibenzothiophen-2-ylanilino)phenyl]-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine;2-N,7-N-dinaphthalen-2-yl-2-N-phenyl-7-N-[3-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]dibenzothiophene-2,7-diamine;2-N,2-N-diphenyl-7-N-[3-(N-phenylanilino)phenyl]-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine
CID 161361054

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-dinaphthalen-2-yl-1-N-phenyl-3-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiole-1,3-diamine?
The IUPAC name of 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) is 1-N,3-N-dinaphthalen-2-yl-1-N-phenyl-3-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiole-1,3-diamine.
What is the SMILES notation for 1-N,3-N-dinaphthalen-2-yl-1-N-phenyl-3-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiole-1,3-diamine?
The canonical SMILES for 1-N,3-N-dinaphthalen-2-yl-1-N-phenyl-3-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiole-1,3-diamine is c1ccc(-c2ccc(N(c3ccc4ccccc4c3)c3cc(N(c4ccccc4)c4ccc5ccccc5c4)c4c(c3)sc3cc5ccccc5cc34)cc2)cc1.
What is the InChIKey of 1-N,3-N-dinaphthalen-2-yl-1-N-phenyl-3-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiole-1,3-diamine?
The InChIKey is MMSVLJXPLOJHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N2S/c1-3-13-37(14-4-1)40-23-27-46(28-24-40)55(47-29-25-38-15-7-9-17-41(38)31-47)49-35-51(54-50-33-43-19-11-12-20-44(43)34-52(50)57-53(54)36-49)56(45-21-5-2-6-22-45)48-30-26-39-16-8-10-18-42(39)32-48/h1-36H.
What are the key properties of 1-N,3-N-dinaphthalen-2-yl-1-N-phenyl-3-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiole-1,3-diamine?
1-N,3-N-dinaphthalen-2-yl-1-N-phenyl-3-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiole-1,3-diamine has a molecular weight of 744.96 g/mol, XLogP of 16.12, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-dinaphthalen-2-yl-1-N-phenyl-3-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiole-1,3-diamine is sourced from PubChem (CID 166856012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).