1-N,6-N-di(dibenzothiophen-4-yl)-1-N,6-N-diphenyl-1,8,8a,10a-tetrahydropyrene-1,6-diamine

C52H36N2S2 — CID 146188915

IUPAC1-N,6-N-di(dibenzothiophen-4-yl)-1-N,6-N-diphenyl-1,8,8a,10a-tetrahydropyrene-1,6-diamine
SMILESC1=CC(N(c2ccccc2)c2cccc3c2sc2ccccc23)C2C=CC3CC=C(N(c4ccccc4)c4cccc5c4sc4ccccc45)c4ccc1c2c43
InChIInChI=1S/C52H36N2S2/c1-3-13-35(14-4-1)53(45-21-11-19-39-37-17-7-9-23-47(37)55-51(39)45)43-31-27-33-26-30-42-44(32-28-34-25-29-41(43)49(33)50(34)42)54(36-15-5-2-6-16-36)46-22-12-20-40-38-18-8-10-24-48(38)56-52(40)46/h1-27,29-32,34,41,43H,28H2
InChIKeyJRXXYUDKHJBBNO-UHFFFAOYSA-N
MW753.01 g/mol
LogP14.98
Rot. Bonds6

About 1-N,6-N-di(dibenzothiophen-4-yl)-1-N,6-N-diphenyl-1,8,8a,10a-tetrahydropyrene-1,6-diamine

1-N,6-N-di(dibenzothiophen-4-yl)-1-N,6-N-diphenyl-1,8,8a,10a-tetrahydropyrene-1,6-diamine (PubChem CID 146188915) has the molecular formula C52H36N2S2 and a molecular weight of 753.01 g/mol. Its IUPAC name is 1-N,6-N-di(dibenzothiophen-4-yl)-1-N,6-N-diphenyl-1,8,8a,10a-tetrahydropyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-di(dibenzothiophen-4-yl)-1-N,6-N-diphenyl-1,8,8a,10a-tetrahydropyrene-1,6-diamine
PubChem CID146188915
Molecular FormulaC52H36N2S2
Molecular Weight753.01 g/mol
Exact Mass752.23
IUPAC Name1-N,6-N-di(dibenzothiophen-4-yl)-1-N,6-N-diphenyl-1,8,8a,10a-tetrahydropyrene-1,6-diamine
SMILESC1=CC(N(c2ccccc2)c2cccc3c2sc2ccccc23)C2C=CC3CC=C(N(c4ccccc4)c4cccc5c4sc4ccccc45)c4ccc1c2c43
InChIInChI=1S/C52H36N2S2/c1-3-13-35(14-4-1)53(45-21-11-19-39-37-17-7-9-23-47(37)55-51(39)45)43-31-27-33-26-30-42-44(32-28-34-25-29-41(43)49(33)50(34)42)54(36-15-5-2-6-16-36)46-22-12-20-40-38-18-8-10-24-48(38)56-52(40)46/h1-27,29-32,34,41,43H,28H2
InChIKeyJRXXYUDKHJBBNO-UHFFFAOYSA-N
XLogP14.98
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.01
LogP ≤ 514.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-N,6-N-di(dibenzothiophen-4-yl)-1-N,6-N-diphenyl-1,9-dihydropyrene-1,6-diamine
CID 168814076
N-[4-[4-(N-dibenzothiophen-4-ylanilino)phenyl]cyclohexyl]-N-phenyldibenzothiophen-4-amine
CID 166694800
N-[4-[4-(N-[4-[4-(N-dibenzothiophen-4-ylanilino)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenyldibenzothiophen-4-amine
CID 147452405
N-dibenzothiophen-4-yl-N-[4-(4-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 90350977
N-phenyl-N-[4-[4-(N-(4-phenylphenyl)anilino)phenyl]naphthalen-1-yl]dibenzothiophen-4-amine
CID 153299777
N-dibenzothiophen-4-yl-N-[4-(5-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-4-amine
CID 139363076
N-(3-chlorophenyl)-N-phenyldibenzothiophen-4-amine
CID 134198312
N-[2-[2-(N-dibenzothiophen-4-yl-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 139322283
N-dibenzothiophen-4-yl-N-(4-naphthalen-1-ylphenyl)dibenzothiophen-4-amine
CID 138718869
N-phenyl-N-(3-phenylnaphthalen-2-yl)dibenzothiophen-4-amine
CID 155133247
N-phenyl-N-[4-[1-[4-(N-phenylanilino)phenyl]ethyl]phenyl]dibenzothiophen-4-amine
CID 168810720
N-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-N-[4-(4-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 167396867

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-di(dibenzothiophen-4-yl)-1-N,6-N-diphenyl-1,8,8a,10a-tetrahydropyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-di(dibenzothiophen-4-yl)-1-N,6-N-diphenyl-1,8,8a,10a-tetrahydropyrene-1,6-diamine (CID 146188915) is 1-N,6-N-di(dibenzothiophen-4-yl)-1-N,6-N-diphenyl-1,8,8a,10a-tetrahydropyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-di(dibenzothiophen-4-yl)-1-N,6-N-diphenyl-1,8,8a,10a-tetrahydropyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-di(dibenzothiophen-4-yl)-1-N,6-N-diphenyl-1,8,8a,10a-tetrahydropyrene-1,6-diamine is C1=CC(N(c2ccccc2)c2cccc3c2sc2ccccc23)C2C=CC3CC=C(N(c4ccccc4)c4cccc5c4sc4ccccc45)c4ccc1c2c43.
What is the InChIKey of 1-N,6-N-di(dibenzothiophen-4-yl)-1-N,6-N-diphenyl-1,8,8a,10a-tetrahydropyrene-1,6-diamine?
The InChIKey is JRXXYUDKHJBBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36N2S2/c1-3-13-35(14-4-1)53(45-21-11-19-39-37-17-7-9-23-47(37)55-51(39)45)43-31-27-33-26-30-42-44(32-28-34-25-29-41(43)49(33)50(34)42)54(36-15-5-2-6-16-36)46-22-12-20-40-38-18-8-10-24-48(38)56-52(40)46/h1-27,29-32,34,41,43H,28H2.
What are the key properties of 1-N,6-N-di(dibenzothiophen-4-yl)-1-N,6-N-diphenyl-1,8,8a,10a-tetrahydropyrene-1,6-diamine?
1-N,6-N-di(dibenzothiophen-4-yl)-1-N,6-N-diphenyl-1,8,8a,10a-tetrahydropyrene-1,6-diamine has a molecular weight of 753.01 g/mol, XLogP of 14.98, 6 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,6-N-diphenyl-1,8,8a,10a-tetrahydropyrene-1,6-diamine is sourced from PubChem (CID 146188915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).