1-N,6-N-di(dibenzothiophen-4-yl)-6-N-phenyl-1-N-pyridin-2-ylpyrene-1,6-diamine

C51H31N3S2 — CID 118952332

IUPAC1-N,6-N-di(dibenzothiophen-4-yl)-6-N-phenyl-1-N-pyridin-2-ylpyrene-1,6-diamine
SMILESc1ccc(N(c2ccc3ccc4c(N(c5ccccn5)c5cccc6c5sc5ccccc56)ccc5ccc2c3c54)c2cccc3c2sc2ccccc23)cc1
InChIInChI=1S/C51H31N3S2/c1-2-12-34(13-3-1)53(43-18-10-16-37-35-14-4-6-20-45(35)55-50(37)43)41-29-25-32-24-28-40-42(30-26-33-23-27-39(41)48(32)49(33)40)54(47-22-8-9-31-52-47)44-19-11-17-38-36-15-5-7-21-46(36)56-51(38)44/h1-31H
InChIKeyCATZRWRPCKLJPU-UHFFFAOYSA-N
MW749.96 g/mol
LogP15.65
Rot. Bonds6

About 1-N,6-N-di(dibenzothiophen-4-yl)-6-N-phenyl-1-N-pyridin-2-ylpyrene-1,6-diamine

1-N,6-N-di(dibenzothiophen-4-yl)-6-N-phenyl-1-N-pyridin-2-ylpyrene-1,6-diamine (PubChem CID 118952332) has the molecular formula C51H31N3S2 and a molecular weight of 749.96 g/mol. Its IUPAC name is 1-N,6-N-di(dibenzothiophen-4-yl)-6-N-phenyl-1-N-pyridin-2-ylpyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-di(dibenzothiophen-4-yl)-6-N-phenyl-1-N-pyridin-2-ylpyrene-1,6-diamine
PubChem CID118952332
Molecular FormulaC51H31N3S2
Molecular Weight749.96 g/mol
Exact Mass749.20
IUPAC Name1-N,6-N-di(dibenzothiophen-4-yl)-6-N-phenyl-1-N-pyridin-2-ylpyrene-1,6-diamine
SMILESc1ccc(N(c2ccc3ccc4c(N(c5ccccn5)c5cccc6c5sc5ccccc56)ccc5ccc2c3c54)c2cccc3c2sc2ccccc23)cc1
InChIInChI=1S/C51H31N3S2/c1-2-12-34(13-3-1)53(43-18-10-16-37-35-14-4-6-20-45(35)55-50(37)43)41-29-25-32-24-28-40-42(30-26-33-23-27-39(41)48(32)49(33)40)54(47-22-8-9-31-52-47)44-19-11-17-38-36-15-5-7-21-46(36)56-51(38)44/h1-31H
InChIKeyCATZRWRPCKLJPU-UHFFFAOYSA-N
XLogP15.65
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.96
LogP ≤ 515.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-N-dibenzothiophen-4-yl-1-N-(6-methyldibenzothiophen-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 135192257
1-N-dibenzothiophen-4-yl-6-N-(7-methyldibenzothiophen-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 170062740
6-N,6-N-diphenyl-1-N,1-N-dipyridin-2-ylpyrene-1,6-diamine
CID 90756676
N-(4-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-N-phenyldibenzothiophen-4-amine
CID 167087601
5-[[6-(2-cyano-4-phenyl-N-pyridin-2-ylanilino)pyren-1-yl]-pyridin-2-ylamino]-2-phenylpyridine-4-carbonitrile;1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-di(dibenzothiophen-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 157146870
1-N,6-N-di(dibenzothiophen-4-yl)-1-N-naphthalen-1-yl-6-N-(4-naphthalen-1-ylphenyl)pyrene-1,6-diamine
CID 169054144
N-(3,5-dimethylphenyl)-N-pyren-1-yldibenzothiophen-4-amine;N-(3-methylphenyl)-N-pyren-1-yldibenzothiophen-4-amine;N-(4-phenylphenyl)-N-pyren-1-yldibenzothiophen-4-amine;N-phenyl-N-pyren-1-yldibenzothiophen-4-amine
CID 165091303
N-dibenzothiophen-4-yl-N-[4-(4-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 90350977
N-[6-[(2R)-3-dibenzothiophen-4-yl-2-phenylpropyl]pyren-1-yl]-N-phenyldibenzothiophen-4-amine
CID 147071506
berkelium;1-N,6-N-bis([1]benzothiolo[2,3-b]pyridin-8-yl)-6-N-ethyl-1-N-phenylpyrene-1,6-diamine
CID 161122529
N-phenyl-N-[1-[4-(N-(4-phenylphenyl)anilino)phenyl]naphthalen-2-yl]dibenzothiophen-4-amine
CID 166008457
N-dibenzothiophen-4-yl-N-[4-(5-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-4-amine
CID 139363076

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-di(dibenzothiophen-4-yl)-6-N-phenyl-1-N-pyridin-2-ylpyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-di(dibenzothiophen-4-yl)-6-N-phenyl-1-N-pyridin-2-ylpyrene-1,6-diamine (CID 118952332) is 1-N,6-N-di(dibenzothiophen-4-yl)-6-N-phenyl-1-N-pyridin-2-ylpyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-di(dibenzothiophen-4-yl)-6-N-phenyl-1-N-pyridin-2-ylpyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-di(dibenzothiophen-4-yl)-6-N-phenyl-1-N-pyridin-2-ylpyrene-1,6-diamine is c1ccc(N(c2ccc3ccc4c(N(c5ccccn5)c5cccc6c5sc5ccccc56)ccc5ccc2c3c54)c2cccc3c2sc2ccccc23)cc1.
What is the InChIKey of 1-N,6-N-di(dibenzothiophen-4-yl)-6-N-phenyl-1-N-pyridin-2-ylpyrene-1,6-diamine?
The InChIKey is CATZRWRPCKLJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3S2/c1-2-12-34(13-3-1)53(43-18-10-16-37-35-14-4-6-20-45(35)55-50(37)43)41-29-25-32-24-28-40-42(30-26-33-23-27-39(41)48(32)49(33)40)54(47-22-8-9-31-52-47)44-19-11-17-38-36-15-5-7-21-46(36)56-51(38)44/h1-31H.
What are the key properties of 1-N,6-N-di(dibenzothiophen-4-yl)-6-N-phenyl-1-N-pyridin-2-ylpyrene-1,6-diamine?
1-N,6-N-di(dibenzothiophen-4-yl)-6-N-phenyl-1-N-pyridin-2-ylpyrene-1,6-diamine has a molecular weight of 749.96 g/mol, XLogP of 15.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,6-N-di(dibenzothiophen-4-yl)-6-N-phenyl-1-N-pyridin-2-ylpyrene-1,6-diamine is sourced from PubChem (CID 118952332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).