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

C127H81N3S3 — CID 159949961

IUPACN-(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
SMILESCc1cccc(N(c2ccc(-c3cccc4c3sc3ccccc34)cc2)c2ccc3ccc4cccc5ccc2c3c45)c1.c1ccc(-c2ccc(N(c3ccc(-c4cccc5c4sc4ccccc45)cc3)c3ccc4ccc5cccc6ccc3c4c56)cc2)cc1.c1ccc(N(c2ccc(-c3cccc4c3sc3ccccc34)cc2)c2ccc3ccc4cccc5ccc2c3c45)cc1
InChIInChI=1S/C46H29NS.C41H27NS.C40H25NS/c1-2-8-30(9-3-1)31-18-24-36(25-19-31)47(42-29-23-35-17-16-33-10-6-11-34-22-28-41(42)45(35)44(33)34)37-26-20-32(21-27-37)38-13-7-14-40-39-12-4-5-15-43(39)48-46(38)40;1-26-7-4-10-32(25-26)42(37-24-20-30-16-15-28-8-5-9-29-19-23-36(37)40(30)39(28)29)31-21-17-27(18-22-31)33-12-6-13-35-34-11-2-3-14-38(34)43-41(33)35;1-2-10-30(11-3-1)41(36-25-21-29-17-16-27-8-6-9-28-20-24-35(36)39(29)38(27)28)31-22-18-26(19-23-31)32-13-7-14-34-33-12-4-5-15-37(33)42-40(32)34/h1-29H;2-25H,1H3;1-25H
InChIKeyOBZBPTIZIJJOBP-UHFFFAOYSA-N
MW1745.27 g/mol
LogP38.24
Rot. Bonds13

About 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

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 (PubChem CID 159949961) has the molecular formula C127H81N3S3 and a molecular weight of 1745.27 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID159949961
Molecular FormulaC127H81N3S3
Molecular Weight1745.27 g/mol
Exact Mass1743.56
IUPAC NameN-(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
SMILESCc1cccc(N(c2ccc(-c3cccc4c3sc3ccccc34)cc2)c2ccc3ccc4cccc5ccc2c3c45)c1.c1ccc(-c2ccc(N(c3ccc(-c4cccc5c4sc4ccccc45)cc3)c3ccc4ccc5cccc6ccc3c4c56)cc2)cc1.c1ccc(N(c2ccc(-c3cccc4c3sc3ccccc34)cc2)c2ccc3ccc4cccc5ccc2c3c45)cc1
InChIInChI=1S/C46H29NS.C41H27NS.C40H25NS/c1-2-8-30(9-3-1)31-18-24-36(25-19-31)47(42-29-23-35-17-16-33-10-6-11-34-22-28-41(42)45(35)44(33)34)37-26-20-32(21-27-37)38-13-7-14-40-39-12-4-5-15-43(39)48-46(38)40;1-26-7-4-10-32(25-26)42(37-24-20-30-16-15-28-8-5-9-29-19-23-36(37)40(30)39(28)29)31-21-17-27(18-22-31)33-12-6-13-35-34-11-2-3-14-38(34)43-41(33)35;1-2-10-30(11-3-1)41(36-25-21-29-17-16-27-8-6-9-28-20-24-35(36)39(29)38(27)28)31-22-18-26(19-23-31)32-13-7-14-34-33-12-4-5-15-37(33)42-40(32)34/h1-29H;2-25H,1H3;1-25H
InChIKeyOBZBPTIZIJJOBP-UHFFFAOYSA-N
XLogP38.24
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms133
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001745.27
LogP ≤ 538.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

N-(3-dibenzothiophen-4-ylphenyl)-N-(4-phenylphenyl)pyren-1-amine
CID 58462027
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
5-N-(4-dibenzothiophen-4-ylphenyl)-1-N,3-N-bis(3-methylphenyl)-1-N,3-N,5-N-triphenylbenzene-1,3,5-triamine
CID 118604840
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-2,4-diphenylaniline;N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-(4-phenylphenyl)aniline
CID 157248341
6-N,12-N-bis(4-dibenzothiophen-4-ylphenyl)-2,8-dimethyl-6-N,12-N-diphenylchrysene-6,12-diamine
CID 58461928
5-N-(4-dibenzothiophen-2-ylphenyl)-1-N-(4-dibenzothiophen-4-ylphenyl)-3-N,3-N-bis(3-methylphenyl)-1-N,5-N-diphenylbenzene-1,3,5-triamine
CID 118605046
3-N-(4-dibenzothiophen-4-ylphenyl)-1-N,1-N-diphenyl-3-N-[4-(4-phenylphenyl)phenyl]benzene-1,3-diamine
CID 146579378
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-(4-phenylphenyl)aniline
CID 137392484
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-phenylaniline;N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-2-(4-phenylphenyl)aniline
CID 158744842
N-(3-methylphenyl)-6-[4-(N-(3-methylphenyl)anilino)phenyl]-N-phenylpyren-1-amine
CID 118516716
4-[4-[4-(4-dibenzothiophen-4-ylphenyl)-N-(4-triphenylen-2-ylphenyl)anilino]phenyl]-N,N-diphenylaniline;N-[4-[4-[4-(4-dibenzothiophen-4-ylphenyl)-N-(4-triphenylen-2-ylphenyl)anilino]phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 161489746
1-N-dibenzothiophen-4-yl-6-N-(7-methyldibenzothiophen-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 170062740

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(N(c2ccc(-c3cccc4c3sc3ccccc34)cc2)c2ccc3ccc4cccc5ccc2c3c45)c1.c1ccc(-c2ccc(N(c3ccc(-c4cccc5c4sc4ccccc45)cc3)c3ccc4ccc5cccc6ccc3c4c56)cc2)cc1.c1ccc(N(c2ccc(-c3cccc4c3sc3ccccc34)cc2)c2ccc3ccc4cccc5ccc2c3c45)cc1.
What is the InChIKey of 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?
The InChIKey is OBZBPTIZIJJOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29NS.C41H27NS.C40H25NS/c1-2-8-30(9-3-1)31-18-24-36(25-19-31)47(42-29-23-35-17-16-33-10-6-11-34-22-28-41(42)45(35)44(33)34)37-26-20-32(21-27-37)38-13-7-14-40-39-12-4-5-15-43(39)48-46(38)40;1-26-7-4-10-32(25-26)42(37-24-20-30-16-15-28-8-5-9-29-19-23-36(37)40(30)39(28)29)31-21-17-27(18-22-31)33-12-6-13-35-34-11-2-3-14-38(34)43-41(33)35;1-2-10-30(11-3-1)41(36-25-21-29-17-16-27-8-6-9-28-20-24-35(36)39(29)38(27)28)31-22-18-26(19-23-31)32-13-7-14-34-33-12-4-5-15-37(33)42-40(32)34/h1-29H;2-25H,1H3;1-25H.
What are the key properties of 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?
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 has a molecular weight of 1745.27 g/mol, XLogP of 38.24, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159949961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).