3-N,3-N,8-N,8-N-tetraphenyl-[1]benzothiolo[3,2-b][1]benzothiole-3,8-diamine

C38H26N2S2 — CID 130303970

IUPAC3-N,3-N,8-N,8-N-tetraphenyl-[1]benzothiolo[3,2-b][1]benzothiole-3,8-diamine
SMILESc1ccc(N(c2ccccc2)c2ccc3sc4c5cc(N(c6ccccc6)c6ccccc6)ccc5sc4c3c2)cc1
InChIInChI=1S/C38H26N2S2/c1-5-13-27(14-6-1)39(28-15-7-2-8-16-28)31-21-23-35-33(25-31)37-38(41-35)34-26-32(22-24-36(34)42-37)40(29-17-9-3-10-18-29)30-19-11-4-12-20-30/h1-26H
InChIKeyJNIWQHYPXUDMPJ-UHFFFAOYSA-N
MW574.77 g/mol
LogP12.21
Rot. Bonds6

About 3-N,3-N,8-N,8-N-tetraphenyl-[1]benzothiolo[3,2-b][1]benzothiole-3,8-diamine

3-N,3-N,8-N,8-N-tetraphenyl-[1]benzothiolo[3,2-b][1]benzothiole-3,8-diamine (PubChem CID 130303970) has the molecular formula C38H26N2S2 and a molecular weight of 574.77 g/mol. Its IUPAC name is 3-N,3-N,8-N,8-N-tetraphenyl-[1]benzothiolo[3,2-b][1]benzothiole-3,8-diamine.

Molecular Properties

Compound Name3-N,3-N,8-N,8-N-tetraphenyl-[1]benzothiolo[3,2-b][1]benzothiole-3,8-diamine
PubChem CID130303970
Molecular FormulaC38H26N2S2
Molecular Weight574.77 g/mol
Exact Mass574.15
IUPAC Name3-N,3-N,8-N,8-N-tetraphenyl-[1]benzothiolo[3,2-b][1]benzothiole-3,8-diamine
SMILESc1ccc(N(c2ccccc2)c2ccc3sc4c5cc(N(c6ccccc6)c6ccccc6)ccc5sc4c3c2)cc1
InChIInChI=1S/C38H26N2S2/c1-5-13-27(14-6-1)39(28-15-7-2-8-16-28)31-21-23-35-33(25-31)37-38(41-35)34-26-32(22-24-36(34)42-37)40(29-17-9-3-10-18-29)30-19-11-4-12-20-30/h1-26H
InChIKeyJNIWQHYPXUDMPJ-UHFFFAOYSA-N
XLogP12.21
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.77
LogP ≤ 512.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-N,3-N,8-N,8-N-tetraphenyl-[1]benzothiolo[3,2-b][1]benzothiole-3,8-diamine with MolForge

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Related Compounds

2-N,7-N-di(dibenzothiophen-2-yl)-7-N-dibenzothiophen-3-yl-2-N-phenyldibenzothiophene-2,7-diamine
CID 130327123
N,N-diphenyl-28-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.027,35.029,34]heptatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27(35),29,31,33,36-octadecaen-5-amine
CID 130464973
2-N,2-N,7-N-triphenyl-7-N-triphenylen-2-yldibenzothiophene-2,7-diamine
CID 146576040
N-dibenzothiophen-2-yl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-b][1]benzothiol-2-amine
CID 155135337
4-N,4-N-di(dibenzothiophen-2-yl)-1-N-phenyl-1-N-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)benzene-1,4-diamine
CID 163470739
N,N-diphenyl-10,17-dithia-29-azaoctacyclo[24.2.1.03,11.04,9.012,28.015,27.016,24.018,23]nonacosa-1(28),2,4(9),5,7,11,13,15,18,20,22,24,26-tridecaen-6-amine
CID 130381952
2,6-bis(N-phenylanilino)thioxanthen-9-one
CID 135226634
N-dibenzothiophen-2-yl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 90350979
5-N,5-N,18-N,18-N-tetraphenyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 121259965
3-N-dibenzothiophen-2-yl-1-N-(4-dibenzothiophen-4-ylphenyl)-1-N,3-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine
CID 118605050
7-N-dibenzothiophen-2-yl-2-N,2-N,7-N-triphenylthianthrene-2,7-diamine
CID 161333669
7-N-(7-methyldibenzothiophen-2-yl)-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 139422457

Frequently Asked Questions

What is the IUPAC name of 3-N,3-N,8-N,8-N-tetraphenyl-[1]benzothiolo[3,2-b][1]benzothiole-3,8-diamine?
The IUPAC name of 3-N,3-N,8-N,8-N-tetraphenyl-[1]benzothiolo[3,2-b][1]benzothiole-3,8-diamine (CID 130303970) is 3-N,3-N,8-N,8-N-tetraphenyl-[1]benzothiolo[3,2-b][1]benzothiole-3,8-diamine.
What is the SMILES notation for 3-N,3-N,8-N,8-N-tetraphenyl-[1]benzothiolo[3,2-b][1]benzothiole-3,8-diamine?
The canonical SMILES for 3-N,3-N,8-N,8-N-tetraphenyl-[1]benzothiolo[3,2-b][1]benzothiole-3,8-diamine is c1ccc(N(c2ccccc2)c2ccc3sc4c5cc(N(c6ccccc6)c6ccccc6)ccc5sc4c3c2)cc1.
What is the InChIKey of 3-N,3-N,8-N,8-N-tetraphenyl-[1]benzothiolo[3,2-b][1]benzothiole-3,8-diamine?
The InChIKey is JNIWQHYPXUDMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26N2S2/c1-5-13-27(14-6-1)39(28-15-7-2-8-16-28)31-21-23-35-33(25-31)37-38(41-35)34-26-32(22-24-36(34)42-37)40(29-17-9-3-10-18-29)30-19-11-4-12-20-30/h1-26H.
What are the key properties of 3-N,3-N,8-N,8-N-tetraphenyl-[1]benzothiolo[3,2-b][1]benzothiole-3,8-diamine?
3-N,3-N,8-N,8-N-tetraphenyl-[1]benzothiolo[3,2-b][1]benzothiole-3,8-diamine has a molecular weight of 574.77 g/mol, XLogP of 12.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,3-N,8-N,8-N-tetraphenyl-[1]benzothiolo[3,2-b][1]benzothiole-3,8-diamine is sourced from PubChem (CID 130303970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).