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

C145H94N4S4 — CID 165091303

IUPACN-(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
SMILESCc1cc(C)cc(N(c2ccc3ccc4cccc5ccc2c3c45)c2cccc3c2sc2ccccc23)c1.Cc1cccc(N(c2ccc3ccc4cccc5ccc2c3c45)c2cccc3c2sc2ccccc23)c1.c1ccc(-c2ccc(N(c3ccc4ccc5cccc6ccc3c4c56)c3cccc4c3sc3ccccc34)cc2)cc1.c1ccc(N(c2ccc3ccc4cccc5ccc2c3c45)c2cccc3c2sc2ccccc23)cc1
InChIInChI=1S/C40H25NS.C36H25NS.C35H23NS.C34H21NS/c1-2-8-26(9-3-1)27-18-22-31(23-19-27)41(36-14-7-13-33-32-12-4-5-15-37(32)42-40(33)36)35-25-21-30-17-16-28-10-6-11-29-20-24-34(35)39(30)38(28)29;1-22-19-23(2)21-27(20-22)37(32-11-6-10-29-28-9-3-4-12-33(28)38-36(29)32)31-18-16-26-14-13-24-7-5-8-25-15-17-30(31)35(26)34(24)25;1-22-7-4-10-26(21-22)36(31-13-6-12-28-27-11-2-3-14-32(27)37-35(28)31)30-20-18-25-16-15-23-8-5-9-24-17-19-29(30)34(25)33(23)24;1-2-10-25(11-3-1)35(30-14-7-13-27-26-12-4-5-15-31(26)36-34(27)30)29-21-19-24-17-16-22-8-6-9-23-18-20-28(29)33(24)32(22)23/h1-25H;3-21H,1-2H3;2-21H,1H3;1-21H
InChIKeyWTFLSBYELQCEFJ-UHFFFAOYSA-N
MW2020.64 g/mol
LogP44.28
Rot. Bonds13

About 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

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 (PubChem CID 165091303) has the molecular formula C145H94N4S4 and a molecular weight of 2020.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID165091303
Molecular FormulaC145H94N4S4
Molecular Weight2020.64 g/mol
Exact Mass2018.64
IUPAC NameN-(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
SMILESCc1cc(C)cc(N(c2ccc3ccc4cccc5ccc2c3c45)c2cccc3c2sc2ccccc23)c1.Cc1cccc(N(c2ccc3ccc4cccc5ccc2c3c45)c2cccc3c2sc2ccccc23)c1.c1ccc(-c2ccc(N(c3ccc4ccc5cccc6ccc3c4c56)c3cccc4c3sc3ccccc34)cc2)cc1.c1ccc(N(c2ccc3ccc4cccc5ccc2c3c45)c2cccc3c2sc2ccccc23)cc1
InChIInChI=1S/C40H25NS.C36H25NS.C35H23NS.C34H21NS/c1-2-8-26(9-3-1)27-18-22-31(23-19-27)41(36-14-7-13-33-32-12-4-5-15-37(32)42-40(33)36)35-25-21-30-17-16-28-10-6-11-29-20-24-34(35)39(30)38(28)29;1-22-19-23(2)21-27(20-22)37(32-11-6-10-29-28-9-3-4-12-33(28)38-36(29)32)31-18-16-26-14-13-24-7-5-8-25-15-17-30(31)35(26)34(24)25;1-22-7-4-10-26(21-22)36(31-13-6-12-28-27-11-2-3-14-32(27)37-35(28)31)30-20-18-25-16-15-23-8-5-9-24-17-19-29(30)34(25)33(23)24;1-2-10-25(11-3-1)35(30-14-7-13-27-26-12-4-5-15-31(26)36-34(27)30)29-21-19-24-17-16-22-8-6-9-23-18-20-28(29)33(24)32(22)23/h1-25H;3-21H,1-2H3;2-21H,1H3;1-21H
InChIKeyWTFLSBYELQCEFJ-UHFFFAOYSA-N
XLogP44.28
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms153
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002020.64
LogP ≤ 544.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

N-(4-dibenzothiophen-4-ylphenyl)-N-(3-methylphenyl)pyren-1-amine;N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenylphenyl)pyren-1-amine;N-(4-dibenzothiophen-4-ylphenyl)-N-phenylpyren-1-amine
CID 159949961
1-N-dibenzothiophen-4-yl-6-N-(7-methyldibenzothiophen-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 170062740
6-N-dibenzothiophen-4-yl-1-N-(6-methyldibenzothiophen-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 135192257
N-(3-dibenzothiophen-4-ylphenyl)-N-(4-phenylphenyl)pyren-1-amine
CID 58462027
N-dibenzothiophen-4-yl-N-[4-(4-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 90350977
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-phenyl-N-[1-[4-(N-(4-phenylphenyl)anilino)phenyl]naphthalen-2-yl]dibenzothiophen-4-amine
CID 166008457
N-dibenzothiophen-4-yl-N-(4-phenanthren-2-ylphenyl)dibenzothiophen-4-amine
CID 138718885
1-N-(3-methylphenyl)-1-N,6-N,6-N-triphenylpyrene-1,6-diamine
CID 143254467
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
N-[4-(3-naphthalen-2-ylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 166566107
1-N,6-N-di(dibenzothiophen-4-yl)-6-N-phenyl-1-N-pyridin-2-ylpyrene-1,6-diamine
CID 118952332

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)cc(N(c2ccc3ccc4cccc5ccc2c3c45)c2cccc3c2sc2ccccc23)c1.Cc1cccc(N(c2ccc3ccc4cccc5ccc2c3c45)c2cccc3c2sc2ccccc23)c1.c1ccc(-c2ccc(N(c3ccc4ccc5cccc6ccc3c4c56)c3cccc4c3sc3ccccc34)cc2)cc1.c1ccc(N(c2ccc3ccc4cccc5ccc2c3c45)c2cccc3c2sc2ccccc23)cc1.
What is the InChIKey of 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?
The InChIKey is WTFLSBYELQCEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25NS.C36H25NS.C35H23NS.C34H21NS/c1-2-8-26(9-3-1)27-18-22-31(23-19-27)41(36-14-7-13-33-32-12-4-5-15-37(32)42-40(33)36)35-25-21-30-17-16-28-10-6-11-29-20-24-34(35)39(30)38(28)29;1-22-19-23(2)21-27(20-22)37(32-11-6-10-29-28-9-3-4-12-33(28)38-36(29)32)31-18-16-26-14-13-24-7-5-8-25-15-17-30(31)35(26)34(24)25;1-22-7-4-10-26(21-22)36(31-13-6-12-28-27-11-2-3-14-32(27)37-35(28)31)30-20-18-25-16-15-23-8-5-9-24-17-19-29(30)34(25)33(23)24;1-2-10-25(11-3-1)35(30-14-7-13-27-26-12-4-5-15-31(26)36-34(27)30)29-21-19-24-17-16-22-8-6-9-23-18-20-28(29)33(24)32(22)23/h1-25H;3-21H,1-2H3;2-21H,1H3;1-21H.
What are the key properties of 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?
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 has a molecular weight of 2020.64 g/mol, XLogP of 44.28, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165091303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).