N-[6-[(2R)-3-dibenzothiophen-4-yl-2-phenylpropyl]pyren-1-yl]-N-phenyldibenzothiophen-4-amine

C55H37NS2 — CID 147071506

IUPACN-[6-[(2R)-3-dibenzothiophen-4-yl-2-phenylpropyl]pyren-1-yl]-N-phenyldibenzothiophen-4-amine
SMILESc1ccc([C@H](Cc2ccc3ccc4c(N(c5ccccc5)c5cccc6c5sc5ccccc56)ccc5ccc2c3c54)Cc2cccc3c2sc2ccccc23)cc1
InChIInChI=1S/C55H37NS2/c1-3-13-35(14-4-1)40(34-39-15-11-20-45-43-18-7-9-23-50(43)57-54(39)45)33-38-26-25-36-28-31-47-48(32-29-37-27-30-42(38)52(36)53(37)47)56(41-16-5-2-6-17-41)49-22-12-21-46-44-19-8-10-24-51(44)58-55(46)49/h1-32,40H,33-34H2/t40-/m1/s1
InChIKeyBFDKOHADKPHUPA-RRHRGVEJSA-N
MW776.04 g/mol
LogP16.36
Rot. Bonds8

About N-[6-[(2R)-3-dibenzothiophen-4-yl-2-phenylpropyl]pyren-1-yl]-N-phenyldibenzothiophen-4-amine

N-[6-[(2R)-3-dibenzothiophen-4-yl-2-phenylpropyl]pyren-1-yl]-N-phenyldibenzothiophen-4-amine (PubChem CID 147071506) has the molecular formula C55H37NS2 and a molecular weight of 776.04 g/mol. Its IUPAC name is N-[6-[(2R)-3-dibenzothiophen-4-yl-2-phenylpropyl]pyren-1-yl]-N-phenyldibenzothiophen-4-amine.

Molecular Properties

Compound NameN-[6-[(2R)-3-dibenzothiophen-4-yl-2-phenylpropyl]pyren-1-yl]-N-phenyldibenzothiophen-4-amine
PubChem CID147071506
Molecular FormulaC55H37NS2
Molecular Weight776.04 g/mol
Exact Mass775.24
IUPAC NameN-[6-[(2R)-3-dibenzothiophen-4-yl-2-phenylpropyl]pyren-1-yl]-N-phenyldibenzothiophen-4-amine
SMILESc1ccc([C@H](Cc2ccc3ccc4c(N(c5ccccc5)c5cccc6c5sc5ccccc56)ccc5ccc2c3c54)Cc2cccc3c2sc2ccccc23)cc1
InChIInChI=1S/C55H37NS2/c1-3-13-35(14-4-1)40(34-39-15-11-20-45-43-18-7-9-23-50(43)57-54(39)45)33-38-26-25-36-28-31-47-48(32-29-37-27-30-42(38)52(36)53(37)47)56(41-16-5-2-6-17-41)49-22-12-21-46-44-19-8-10-24-51(44)58-55(46)49/h1-32,40H,33-34H2/t40-/m1/s1
InChIKeyBFDKOHADKPHUPA-RRHRGVEJSA-N
XLogP16.36
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.04
LogP ≤ 516.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[6-(3-dibenzofuran-4-yl-2-phenylpropyl)pyren-1-yl]-N-phenyldibenzofuran-4-amine
CID 163956670
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
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
1-N,6-N-di(dibenzothiophen-4-yl)-6-N-phenyl-1-N-pyridin-2-ylpyrene-1,6-diamine
CID 118952332
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-chrysen-2-yl-N-phenyldibenzothiophen-4-amine
CID 170130330
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-phenyl-N-[1-[4-(N-(4-phenylphenyl)anilino)phenyl]naphthalen-2-yl]dibenzothiophen-4-amine
CID 166008457
N-(4-naphtho[2,1-b][1]benzofuran-2-ylphenyl)-N-phenyldibenzothiophen-4-amine
CID 170031914
N-[4-[4-(N-[4-[4-(N-dibenzothiophen-4-ylanilino)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenyldibenzothiophen-4-amine
CID 147452405

Frequently Asked Questions

What is the IUPAC name of N-[6-[(2R)-3-dibenzothiophen-4-yl-2-phenylpropyl]pyren-1-yl]-N-phenyldibenzothiophen-4-amine?
The IUPAC name of N-[6-[(2R)-3-dibenzothiophen-4-yl-2-phenylpropyl]pyren-1-yl]-N-phenyldibenzothiophen-4-amine (CID 147071506) is N-[6-[(2R)-3-dibenzothiophen-4-yl-2-phenylpropyl]pyren-1-yl]-N-phenyldibenzothiophen-4-amine.
What is the SMILES notation for N-[6-[(2R)-3-dibenzothiophen-4-yl-2-phenylpropyl]pyren-1-yl]-N-phenyldibenzothiophen-4-amine?
The canonical SMILES for N-[6-[(2R)-3-dibenzothiophen-4-yl-2-phenylpropyl]pyren-1-yl]-N-phenyldibenzothiophen-4-amine is c1ccc([C@H](Cc2ccc3ccc4c(N(c5ccccc5)c5cccc6c5sc5ccccc56)ccc5ccc2c3c54)Cc2cccc3c2sc2ccccc23)cc1.
What is the InChIKey of N-[6-[(2R)-3-dibenzothiophen-4-yl-2-phenylpropyl]pyren-1-yl]-N-phenyldibenzothiophen-4-amine?
The InChIKey is BFDKOHADKPHUPA-RRHRGVEJSA-N. The full InChI is InChI=1S/C55H37NS2/c1-3-13-35(14-4-1)40(34-39-15-11-20-45-43-18-7-9-23-50(43)57-54(39)45)33-38-26-25-36-28-31-47-48(32-29-37-27-30-42(38)52(36)53(37)47)56(41-16-5-2-6-17-41)49-22-12-21-46-44-19-8-10-24-51(44)58-55(46)49/h1-32,40H,33-34H2/t40-/m1/s1.
What are the key properties of N-[6-[(2R)-3-dibenzothiophen-4-yl-2-phenylpropyl]pyren-1-yl]-N-phenyldibenzothiophen-4-amine?
N-[6-[(2R)-3-dibenzothiophen-4-yl-2-phenylpropyl]pyren-1-yl]-N-phenyldibenzothiophen-4-amine has a molecular weight of 776.04 g/mol, XLogP of 16.36, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(2R)-3-dibenzothiophen-4-yl-2-phenylpropyl]pyren-1-yl]-N-phenyldibenzothiophen-4-amine is sourced from PubChem (CID 147071506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).