1-N,6-N-di(dibenzothiophen-4-yl)-1-N-naphthalen-1-yl-6-N-(4-naphthalen-1-ylphenyl)pyrene-1,6-diamine

C66H40N2S2 — CID 169054144

IUPAC1-N,6-N-di(dibenzothiophen-4-yl)-1-N-naphthalen-1-yl-6-N-(4-naphthalen-1-ylphenyl)pyrene-1,6-diamine
SMILESc1ccc2c(-c3ccc(N(c4ccc5ccc6c(N(c7cccc8ccccc78)c7cccc8c7sc7ccccc78)ccc7ccc4c5c76)c4cccc5c4sc4ccccc45)cc3)cccc2c1
InChIInChI=1S/C66H40N2S2/c1-3-17-47-41(13-1)15-9-21-48(47)43-29-35-46(36-30-43)67(59-25-11-22-52-50-19-5-7-27-61(50)69-65(52)59)57-39-33-44-32-38-55-58(40-34-45-31-37-54(57)63(44)64(45)55)68(56-24-10-16-42-14-2-4-18-49(42)56)60-26-12-23-53-51-20-6-8-28-62(51)70-66(53)60/h1-40H
InChIKeyQBTUWESJYAPPBZ-UHFFFAOYSA-N
MW925.19 g/mol
LogP20.23
Rot. Bonds7

About 1-N,6-N-di(dibenzothiophen-4-yl)-1-N-naphthalen-1-yl-6-N-(4-naphthalen-1-ylphenyl)pyrene-1,6-diamine

1-N,6-N-di(dibenzothiophen-4-yl)-1-N-naphthalen-1-yl-6-N-(4-naphthalen-1-ylphenyl)pyrene-1,6-diamine (PubChem CID 169054144) has the molecular formula C66H40N2S2 and a molecular weight of 925.19 g/mol. Its IUPAC name is 1-N,6-N-di(dibenzothiophen-4-yl)-1-N-naphthalen-1-yl-6-N-(4-naphthalen-1-ylphenyl)pyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-di(dibenzothiophen-4-yl)-1-N-naphthalen-1-yl-6-N-(4-naphthalen-1-ylphenyl)pyrene-1,6-diamine
PubChem CID169054144
Molecular FormulaC66H40N2S2
Molecular Weight925.19 g/mol
Exact Mass924.26
IUPAC Name1-N,6-N-di(dibenzothiophen-4-yl)-1-N-naphthalen-1-yl-6-N-(4-naphthalen-1-ylphenyl)pyrene-1,6-diamine
SMILESc1ccc2c(-c3ccc(N(c4ccc5ccc6c(N(c7cccc8ccccc78)c7cccc8c7sc7ccccc78)ccc7ccc4c5c76)c4cccc5c4sc4ccccc45)cc3)cccc2c1
InChIInChI=1S/C66H40N2S2/c1-3-17-47-41(13-1)15-9-21-48(47)43-29-35-46(36-30-43)67(59-25-11-22-52-50-19-5-7-27-61(50)69-65(52)59)57-39-33-44-32-38-55-58(40-34-45-31-37-54(57)63(44)64(45)55)68(56-24-10-16-42-14-2-4-18-49(42)56)60-26-12-23-53-51-20-6-8-28-62(51)70-66(53)60/h1-40H
InChIKeyQBTUWESJYAPPBZ-UHFFFAOYSA-N
XLogP20.23
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.19
LogP ≤ 520.23
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

N-dibenzothiophen-4-yl-N-(4-naphthalen-1-ylphenyl)dibenzothiophen-4-amine
CID 138718869
N-dibenzothiophen-4-yl-N-[4-(5-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-4-amine
CID 139363076
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-naphthalen-1-ylnaphthalen-1-yl)-6-phenyldibenzothiophen-4-amine
CID 167397345
N-(4-naphthalen-1-ylphenyl)-N-[4-(6-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-4-amine
CID 139355171
N-(4-naphthalen-1-ylphenyl)-N-[4-(7-phenylnaphthalen-2-yl)phenyl]dibenzothiophen-4-amine
CID 154605620
N-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)naphtho[2,3-b][1]benzothiol-4-amine
CID 170272726
N-(4-naphthalen-1-ylphenyl)-N-[3-(5-phenylnaphthalen-2-yl)phenyl]dibenzothiophen-4-amine
CID 154605660
N-(2-dibenzothiophen-4-ylphenyl)-2-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)aniline
CID 167325795
N-(4-naphthalen-1-ylphenyl)-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophen-4-amine
CID 172544666
N-(4-phenanthren-2-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-4-amine
CID 172502003
N-(4-phenylnaphthalen-1-yl)-N-[4-(6-phenylnaphthalen-2-yl)phenyl]dibenzothiophen-4-amine
CID 154605730
N-[2-[2-(4-naphthalen-2-yl-N-(4-naphthalen-1-ylphenyl)anilino)phenyl]phenyl]-N-(3-phenylphenyl)dibenzothiophen-4-amine
CID 167086408

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-di(dibenzothiophen-4-yl)-1-N-naphthalen-1-yl-6-N-(4-naphthalen-1-ylphenyl)pyrene-1,6-diamine?
The IUPAC name of 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) is 1-N,6-N-di(dibenzothiophen-4-yl)-1-N-naphthalen-1-yl-6-N-(4-naphthalen-1-ylphenyl)pyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-di(dibenzothiophen-4-yl)-1-N-naphthalen-1-yl-6-N-(4-naphthalen-1-ylphenyl)pyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-di(dibenzothiophen-4-yl)-1-N-naphthalen-1-yl-6-N-(4-naphthalen-1-ylphenyl)pyrene-1,6-diamine is c1ccc2c(-c3ccc(N(c4ccc5ccc6c(N(c7cccc8ccccc78)c7cccc8c7sc7ccccc78)ccc7ccc4c5c76)c4cccc5c4sc4ccccc45)cc3)cccc2c1.
What is the InChIKey of 1-N,6-N-di(dibenzothiophen-4-yl)-1-N-naphthalen-1-yl-6-N-(4-naphthalen-1-ylphenyl)pyrene-1,6-diamine?
The InChIKey is QBTUWESJYAPPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H40N2S2/c1-3-17-47-41(13-1)15-9-21-48(47)43-29-35-46(36-30-43)67(59-25-11-22-52-50-19-5-7-27-61(50)69-65(52)59)57-39-33-44-32-38-55-58(40-34-45-31-37-54(57)63(44)64(45)55)68(56-24-10-16-42-14-2-4-18-49(42)56)60-26-12-23-53-51-20-6-8-28-62(51)70-66(53)60/h1-40H.
What are the key properties of 1-N,6-N-di(dibenzothiophen-4-yl)-1-N-naphthalen-1-yl-6-N-(4-naphthalen-1-ylphenyl)pyrene-1,6-diamine?
1-N,6-N-di(dibenzothiophen-4-yl)-1-N-naphthalen-1-yl-6-N-(4-naphthalen-1-ylphenyl)pyrene-1,6-diamine has a molecular weight of 925.19 g/mol, XLogP of 20.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,6-N-di(dibenzothiophen-4-yl)-1-N-naphthalen-1-yl-6-N-(4-naphthalen-1-ylphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 169054144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).