N,N-bis(naphtho[2,3-b][1]benzothiol-3-yl)naphtho[2,3-b][1]benzothiol-3-amine

C48H27NS3 — CID 159596394

IUPACN,N-bis(naphtho[2,3-b][1]benzothiol-3-yl)naphtho[2,3-b][1]benzothiol-3-amine
SMILESc1ccc2cc3c(cc2c1)sc1cc(N(c2ccc4c(c2)sc2cc5ccccc5cc24)c2ccc4c(c2)sc2cc5ccccc5cc24)ccc13
InChIInChI=1S/C48H27NS3/c1-4-10-31-22-43-40(19-28(31)7-1)37-16-13-34(25-46(37)50-43)49(35-14-17-38-41-20-29-8-2-5-11-32(29)23-44(41)51-47(38)26-35)36-15-18-39-42-21-30-9-3-6-12-33(30)24-45(42)52-48(39)27-36/h1-27H
InChIKeyHFRBGTVGDPFWHB-UHFFFAOYSA-N
MW713.95 g/mol
LogP15.72
Rot. Bonds3

About N,N-bis(naphtho[2,3-b][1]benzothiol-3-yl)naphtho[2,3-b][1]benzothiol-3-amine

N,N-bis(naphtho[2,3-b][1]benzothiol-3-yl)naphtho[2,3-b][1]benzothiol-3-amine (PubChem CID 159596394) has the molecular formula C48H27NS3 and a molecular weight of 713.95 g/mol. Its IUPAC name is N,N-bis(naphtho[2,3-b][1]benzothiol-3-yl)naphtho[2,3-b][1]benzothiol-3-amine.

Molecular Properties

Compound NameN,N-bis(naphtho[2,3-b][1]benzothiol-3-yl)naphtho[2,3-b][1]benzothiol-3-amine
PubChem CID159596394
Molecular FormulaC48H27NS3
Molecular Weight713.95 g/mol
Exact Mass713.13
IUPAC NameN,N-bis(naphtho[2,3-b][1]benzothiol-3-yl)naphtho[2,3-b][1]benzothiol-3-amine
SMILESc1ccc2cc3c(cc2c1)sc1cc(N(c2ccc4c(c2)sc2cc5ccccc5cc24)c2ccc4c(c2)sc2cc5ccccc5cc24)ccc13
InChIInChI=1S/C48H27NS3/c1-4-10-31-22-43-40(19-28(31)7-1)37-16-13-34(25-46(37)50-43)49(35-14-17-38-41-20-29-8-2-5-11-32(29)23-44(41)51-47(38)26-35)36-15-18-39-42-21-30-9-3-6-12-33(30)24-45(42)52-48(39)27-36/h1-27H
InChIKeyHFRBGTVGDPFWHB-UHFFFAOYSA-N
XLogP15.72
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.95
LogP ≤ 515.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-N,7-N,19-N,19-N-tetranaphthalen-2-yl-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4(9),5,7,12,14,17(22),18,20,23-undecaene-7,19-diamine
CID 153303342
N-dibenzothiophen-3-yl-N-phenyl-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17,19,21-undecaen-7-amine
CID 162475544
N,N-dinaphthalen-2-ylnaphtho[2,3-b][1]benzothiol-2-amine
CID 170272709
7-N-dibenzothiophen-3-yl-2-N,2-N-dinaphthalen-2-yl-7-N-phenyldibenzothiophene-2,7-diamine
CID 134553264
N-(3-naphthalen-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)naphtho[2,3-b][1]benzothiol-3-amine
CID 170272717
7-N,7-N,19-N,19-N-tetrakis(3,5-dimethylphenyl)-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4(9),5,7,12,14,17(22),18,20,23-undecaene-7,19-diamine
CID 153303351
N-naphthalen-2-yl-N-[6-(4-naphthalen-2-ylphenyl)naphthalen-2-yl]dibenzothiophen-3-amine
CID 174256597
3-N,3-N,7-N,7-N-tetrakis(4-phenylphenyl)dibenzothiophene-3,7-diamine
CID 121327972
2-N,7-N-di(dibenzothiophen-2-yl)-7-N-dibenzothiophen-3-yl-2-N-phenyldibenzothiophene-2,7-diamine
CID 130327123
N-naphtho[2,3-b][1]benzothiol-2-yl-N-phenyldibenzofuran-2-amine
CID 164799718
2-N,2-N,7-N-triphenyl-7-N-triphenylen-2-yldibenzothiophene-2,7-diamine
CID 146576040
7-N-naphtho[2,1-b][1]benzothiol-9-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 146573607

Frequently Asked Questions

What is the IUPAC name of N,N-bis(naphtho[2,3-b][1]benzothiol-3-yl)naphtho[2,3-b][1]benzothiol-3-amine?
The IUPAC name of N,N-bis(naphtho[2,3-b][1]benzothiol-3-yl)naphtho[2,3-b][1]benzothiol-3-amine (CID 159596394) is N,N-bis(naphtho[2,3-b][1]benzothiol-3-yl)naphtho[2,3-b][1]benzothiol-3-amine.
What is the SMILES notation for N,N-bis(naphtho[2,3-b][1]benzothiol-3-yl)naphtho[2,3-b][1]benzothiol-3-amine?
The canonical SMILES for N,N-bis(naphtho[2,3-b][1]benzothiol-3-yl)naphtho[2,3-b][1]benzothiol-3-amine is c1ccc2cc3c(cc2c1)sc1cc(N(c2ccc4c(c2)sc2cc5ccccc5cc24)c2ccc4c(c2)sc2cc5ccccc5cc24)ccc13.
What is the InChIKey of N,N-bis(naphtho[2,3-b][1]benzothiol-3-yl)naphtho[2,3-b][1]benzothiol-3-amine?
The InChIKey is HFRBGTVGDPFWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27NS3/c1-4-10-31-22-43-40(19-28(31)7-1)37-16-13-34(25-46(37)50-43)49(35-14-17-38-41-20-29-8-2-5-11-32(29)23-44(41)51-47(38)26-35)36-15-18-39-42-21-30-9-3-6-12-33(30)24-45(42)52-48(39)27-36/h1-27H.
What are the key properties of N,N-bis(naphtho[2,3-b][1]benzothiol-3-yl)naphtho[2,3-b][1]benzothiol-3-amine?
N,N-bis(naphtho[2,3-b][1]benzothiol-3-yl)naphtho[2,3-b][1]benzothiol-3-amine has a molecular weight of 713.95 g/mol, XLogP of 15.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(naphtho[2,3-b][1]benzothiol-3-yl)naphtho[2,3-b][1]benzothiol-3-amine is sourced from PubChem (CID 159596394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).