1-N,3-N-di(dibenzothiophen-3-yl)-1-N,3-N-diphenylchrysene-1,3-diamine

C54H34N2S2 — CID 170410658

IUPAC1-N,3-N-di(dibenzothiophen-3-yl)-1-N,3-N-diphenylchrysene-1,3-diamine
SMILESc1ccc(N(c2ccc3c(c2)sc2ccccc23)c2cc(N(c3ccccc3)c3ccc4c(c3)sc3ccccc34)c3ccc4c5ccccc5ccc4c3c2)cc1
InChIInChI=1S/C54H34N2S2/c1-3-14-36(15-4-1)55(38-24-27-47-45-19-9-11-21-51(45)57-53(47)33-38)40-31-49-43-26-23-35-13-7-8-18-41(35)42(43)29-30-44(49)50(32-40)56(37-16-5-2-6-17-37)39-25-28-48-46-20-10-12-22-52(46)58-54(48)34-39/h1-34H
InChIKeyORGSAXSSSNXQPJ-UHFFFAOYSA-N
MW775.01 g/mol
LogP16.82
Rot. Bonds6

About 1-N,3-N-di(dibenzothiophen-3-yl)-1-N,3-N-diphenylchrysene-1,3-diamine

1-N,3-N-di(dibenzothiophen-3-yl)-1-N,3-N-diphenylchrysene-1,3-diamine (PubChem CID 170410658) has the molecular formula C54H34N2S2 and a molecular weight of 775.01 g/mol. Its IUPAC name is 1-N,3-N-di(dibenzothiophen-3-yl)-1-N,3-N-diphenylchrysene-1,3-diamine.

Molecular Properties

Compound Name1-N,3-N-di(dibenzothiophen-3-yl)-1-N,3-N-diphenylchrysene-1,3-diamine
PubChem CID170410658
Molecular FormulaC54H34N2S2
Molecular Weight775.01 g/mol
Exact Mass774.22
IUPAC Name1-N,3-N-di(dibenzothiophen-3-yl)-1-N,3-N-diphenylchrysene-1,3-diamine
SMILESc1ccc(N(c2ccc3c(c2)sc2ccccc23)c2cc(N(c3ccccc3)c3ccc4c(c3)sc3ccccc34)c3ccc4c5ccccc5ccc4c3c2)cc1
InChIInChI=1S/C54H34N2S2/c1-3-14-36(15-4-1)55(38-24-27-47-45-19-9-11-21-51(45)57-53(47)33-38)40-31-49-43-26-23-35-13-7-8-18-41(35)42(43)29-30-44(49)50(32-40)56(37-16-5-2-6-17-37)39-25-28-48-46-20-10-12-22-52(46)58-54(48)34-39/h1-34H
InChIKeyORGSAXSSSNXQPJ-UHFFFAOYSA-N
XLogP16.82
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.01
LogP ≤ 516.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-N,9-N-di(dibenzothiophen-3-yl)-2-N,9-N-diphenylchrysene-2,9-diamine
CID 170410342
N-chrysen-6-yl-N-phenylnaphtho[2,1-b][1]benzothiol-10-amine
CID 170140481
2-N-dibenzothiophen-3-yl-2-N,7-N,7-N-triphenylphenanthrene-2,7-diamine
CID 170410437
N-phenanthren-3-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 118122758
1-N-naphtho[1,2-b][1]benzothiol-8-yl-1-N,3-N-diphenyl-3-N-[8-(N-phenylanilino)dibenzothiophen-3-yl]dibenzothiophene-1,3-diamine
CID 146550645
N-dibenzothiophen-3-yl-N-phenylnaphtho[2,1-b][1]benzothiol-2-amine
CID 170039484
N-naphthalen-1-yl-N-phenyl-35-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.028,36.029,34]heptatriaconta-1(26),2,4,6,8,10,12,14,16,18,20(25),21,23,27,29,31,33,36-octadecaen-22-amine
CID 130465034
2-N,2-N,7-N-triphenyl-7-N-triphenylen-2-yldibenzothiophene-2,7-diamine
CID 146576040
7-N-naphthalen-1-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 146574134
7-N-dibenzothiophen-3-yl-2-N,2-N-dinaphthalen-2-yl-7-N-phenyldibenzothiophene-2,7-diamine
CID 134553264
N-benzo[c]phenanthren-5-yl-N-dibenzothiophen-2-yldibenzothiophen-3-amine
CID 167181721
2-N,7-N-di(dibenzothiophen-2-yl)-7-N-dibenzothiophen-3-yl-2-N-phenyldibenzothiophene-2,7-diamine
CID 130327123

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-di(dibenzothiophen-3-yl)-1-N,3-N-diphenylchrysene-1,3-diamine?
The IUPAC name of 1-N,3-N-di(dibenzothiophen-3-yl)-1-N,3-N-diphenylchrysene-1,3-diamine (CID 170410658) is 1-N,3-N-di(dibenzothiophen-3-yl)-1-N,3-N-diphenylchrysene-1,3-diamine.
What is the SMILES notation for 1-N,3-N-di(dibenzothiophen-3-yl)-1-N,3-N-diphenylchrysene-1,3-diamine?
The canonical SMILES for 1-N,3-N-di(dibenzothiophen-3-yl)-1-N,3-N-diphenylchrysene-1,3-diamine is c1ccc(N(c2ccc3c(c2)sc2ccccc23)c2cc(N(c3ccccc3)c3ccc4c(c3)sc3ccccc34)c3ccc4c5ccccc5ccc4c3c2)cc1.
What is the InChIKey of 1-N,3-N-di(dibenzothiophen-3-yl)-1-N,3-N-diphenylchrysene-1,3-diamine?
The InChIKey is ORGSAXSSSNXQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34N2S2/c1-3-14-36(15-4-1)55(38-24-27-47-45-19-9-11-21-51(45)57-53(47)33-38)40-31-49-43-26-23-35-13-7-8-18-41(35)42(43)29-30-44(49)50(32-40)56(37-16-5-2-6-17-37)39-25-28-48-46-20-10-12-22-52(46)58-54(48)34-39/h1-34H.
What are the key properties of 1-N,3-N-di(dibenzothiophen-3-yl)-1-N,3-N-diphenylchrysene-1,3-diamine?
1-N,3-N-di(dibenzothiophen-3-yl)-1-N,3-N-diphenylchrysene-1,3-diamine has a molecular weight of 775.01 g/mol, XLogP of 16.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-di(dibenzothiophen-3-yl)-1-N,3-N-diphenylchrysene-1,3-diamine is sourced from PubChem (CID 170410658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).