2-N-cyclohexa-2,4-dien-1-yl-7-N-naphtho[2,1-b][1]benzothiol-5-yl-2-N,7-N-diphenyldibenzothiophene-2,7-diamine

C46H32N2S2 — CID 154955338

IUPAC2-N-cyclohexa-2,4-dien-1-yl-7-N-naphtho[2,1-b][1]benzothiol-5-yl-2-N,7-N-diphenyldibenzothiophene-2,7-diamine
SMILESC1=CCC(N(c2ccccc2)c2ccc3sc4cc(N(c5ccccc5)c5cc6sc7ccccc7c6c6ccccc56)ccc4c3c2)C=C1
InChIInChI=1S/C46H32N2S2/c1-4-14-31(15-5-1)47(32-16-6-2-7-17-32)34-25-27-43-40(28-34)37-26-24-35(29-44(37)49-43)48(33-18-8-3-9-19-33)41-30-45-46(38-21-11-10-20-36(38)41)39-22-12-13-23-42(39)50-45/h1-16,18-30,32H,17H2
InChIKeyCWMONHLKTMUWIY-UHFFFAOYSA-N
MW676.91 g/mol
LogP14.07
Rot. Bonds6

About 2-N-cyclohexa-2,4-dien-1-yl-7-N-naphtho[2,1-b][1]benzothiol-5-yl-2-N,7-N-diphenyldibenzothiophene-2,7-diamine

2-N-cyclohexa-2,4-dien-1-yl-7-N-naphtho[2,1-b][1]benzothiol-5-yl-2-N,7-N-diphenyldibenzothiophene-2,7-diamine (PubChem CID 154955338) has the molecular formula C46H32N2S2 and a molecular weight of 676.91 g/mol. Its IUPAC name is 2-N-cyclohexa-2,4-dien-1-yl-7-N-naphtho[2,1-b][1]benzothiol-5-yl-2-N,7-N-diphenyldibenzothiophene-2,7-diamine.

Molecular Properties

Compound Name2-N-cyclohexa-2,4-dien-1-yl-7-N-naphtho[2,1-b][1]benzothiol-5-yl-2-N,7-N-diphenyldibenzothiophene-2,7-diamine
PubChem CID154955338
Molecular FormulaC46H32N2S2
Molecular Weight676.91 g/mol
Exact Mass676.20
IUPAC Name2-N-cyclohexa-2,4-dien-1-yl-7-N-naphtho[2,1-b][1]benzothiol-5-yl-2-N,7-N-diphenyldibenzothiophene-2,7-diamine
SMILESC1=CCC(N(c2ccccc2)c2ccc3sc4cc(N(c5ccccc5)c5cc6sc7ccccc7c6c6ccccc56)ccc4c3c2)C=C1
InChIInChI=1S/C46H32N2S2/c1-4-14-31(15-5-1)47(32-16-6-2-7-17-32)34-25-27-43-40(28-34)37-26-24-35(29-44(37)49-43)48(33-18-8-3-9-19-33)41-30-45-46(38-21-11-10-20-36(38)41)39-22-12-13-23-42(39)50-45/h1-16,18-30,32H,17H2
InChIKeyCWMONHLKTMUWIY-UHFFFAOYSA-N
XLogP14.07
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.91
LogP ≤ 514.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-N-cyclohexa-2,4-dien-1-yl-7-N-naphtho[2,1-b][1]benzothiol-5-yl-2-N,7-N-diphenyldibenzothiophene-2,7-diamine with MolForge

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Related Compounds

N-[3-[3-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]phenyl]phenyl]-N-(3-phenylnaphthalen-2-yl)dibenzothiophen-3-amine
CID 177098538
2-N,7-N-di(dibenzothiophen-2-yl)-7-N-dibenzothiophen-3-yl-2-N-phenyldibenzothiophene-2,7-diamine
CID 130327123
5-N,9-N-dinaphthalen-2-yl-5-N,9-N-diphenylnaphtho[2,1-b][1]benzothiole-5,9-diamine
CID 122416705
N-cyclohexa-2,4-dien-1-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-amine
CID 174085540
7-N-dibenzothiophen-2-yl-2-N,2-N,7-N,9-tetraphenyldibenzothiophene-2,7-diamine;5-N-dibenzothiophen-3-yl-5-N,10-N,10-N-triphenylnaphtho[2,1-b][1]benzothiole-5,10-diamine;9-N-dibenzothiophen-3-yl-5-N,5-N,9-N-triphenylnaphtho[1,2-b][1]benzothiole-5,9-diamine
CID 158283739
2-N-cyclohexa-2,4-dien-1-yl-3-N-(14,14-dimethylspiro[1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,9'-fluorene]-4-yl)-2-N,3-N-diphenyldibenzothiophene-2,3-diamine
CID 155484390
N-dibenzothiophen-3-yl-N-phenylnaphtho[2,1-b][1]benzothiol-2-amine
CID 170039484
9-N-dibenzothiophen-2-yl-7-N-dibenzothiophen-3-yl-5-N,5-N,7-N,9-N-tetraphenylnaphtho[1,2-b][1]benzothiole-5,7,9-triamine
CID 155172859
5-N,9-N-bis(4-cyclohexylphenyl)-5-N,9-N-diphenylnaphtho[2,1-b][1]benzothiole-5,9-diamine
CID 90263495
2-N,2-N,7-N-triphenyl-7-N-triphenylen-2-yldibenzothiophene-2,7-diamine
CID 146576040
7-N-dibenzothiophen-3-yl-2-N,2-N-dinaphthalen-2-yl-7-N-phenyldibenzothiophene-2,7-diamine
CID 134553264
2-N,2-N,3-N-triphenyl-3-N-[1-(N-phenylanilino)dibenzothiophen-3-yl]dibenzothiophene-2,3-diamine
CID 162493621

Frequently Asked Questions

What is the IUPAC name of 2-N-cyclohexa-2,4-dien-1-yl-7-N-naphtho[2,1-b][1]benzothiol-5-yl-2-N,7-N-diphenyldibenzothiophene-2,7-diamine?
The IUPAC name of 2-N-cyclohexa-2,4-dien-1-yl-7-N-naphtho[2,1-b][1]benzothiol-5-yl-2-N,7-N-diphenyldibenzothiophene-2,7-diamine (CID 154955338) is 2-N-cyclohexa-2,4-dien-1-yl-7-N-naphtho[2,1-b][1]benzothiol-5-yl-2-N,7-N-diphenyldibenzothiophene-2,7-diamine.
What is the SMILES notation for 2-N-cyclohexa-2,4-dien-1-yl-7-N-naphtho[2,1-b][1]benzothiol-5-yl-2-N,7-N-diphenyldibenzothiophene-2,7-diamine?
The canonical SMILES for 2-N-cyclohexa-2,4-dien-1-yl-7-N-naphtho[2,1-b][1]benzothiol-5-yl-2-N,7-N-diphenyldibenzothiophene-2,7-diamine is C1=CCC(N(c2ccccc2)c2ccc3sc4cc(N(c5ccccc5)c5cc6sc7ccccc7c6c6ccccc56)ccc4c3c2)C=C1.
What is the InChIKey of 2-N-cyclohexa-2,4-dien-1-yl-7-N-naphtho[2,1-b][1]benzothiol-5-yl-2-N,7-N-diphenyldibenzothiophene-2,7-diamine?
The InChIKey is CWMONHLKTMUWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32N2S2/c1-4-14-31(15-5-1)47(32-16-6-2-7-17-32)34-25-27-43-40(28-34)37-26-24-35(29-44(37)49-43)48(33-18-8-3-9-19-33)41-30-45-46(38-21-11-10-20-36(38)41)39-22-12-13-23-42(39)50-45/h1-16,18-30,32H,17H2.
What are the key properties of 2-N-cyclohexa-2,4-dien-1-yl-7-N-naphtho[2,1-b][1]benzothiol-5-yl-2-N,7-N-diphenyldibenzothiophene-2,7-diamine?
2-N-cyclohexa-2,4-dien-1-yl-7-N-naphtho[2,1-b][1]benzothiol-5-yl-2-N,7-N-diphenyldibenzothiophene-2,7-diamine has a molecular weight of 676.91 g/mol, XLogP of 14.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-cyclohexa-2,4-dien-1-yl-7-N-naphtho[2,1-b][1]benzothiol-5-yl-2-N,7-N-diphenyldibenzothiophene-2,7-diamine is sourced from PubChem (CID 154955338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).