6-N,12-N-bis(4-dibenzothiophen-4-ylphenyl)-2,8-dimethyl-6-N,12-N-diphenylchrysene-6,12-diamine

C68H46N2S2 — CID 58461928

About 6-N,12-N-bis(4-dibenzothiophen-4-ylphenyl)-2,8-dimethyl-6-N,12-N-diphenylchrysene-6,12-diamine

6-N,12-N-bis(4-dibenzothiophen-4-ylphenyl)-2,8-dimethyl-6-N,12-N-diphenylchrysene-6,12-diamine (PubChem CID 58461928) has the molecular formula C68H46N2S2 and a molecular weight of 955.26 g/mol. Its IUPAC name is 6-N,12-N-bis(4-dibenzothiophen-4-ylphenyl)-2,8-dimethyl-6-N,12-N-diphenylchrysene-6,12-diamine.

Molecular Properties

• Compound Name: 6-N,12-N-bis(4-dibenzothiophen-4-ylphenyl)-2,8-dimethyl-6-N,12-N-diphenylchrysene-6,12-diamine
• PubChem CID: 58461928
• Molecular Formula: C68H46N2S2
• Molecular Weight: 955.26 g/mol
• Exact Mass: 954.31
• IUPAC Name: 6-N,12-N-bis(4-dibenzothiophen-4-ylphenyl)-2,8-dimethyl-6-N,12-N-diphenylchrysene-6,12-diamine
• SMILES: Cc1ccc2c(c1)c(N(c1ccccc1)c1ccc(-c3cccc4c3sc3ccccc34)cc1)cc1c3ccc(C)cc3c(N(c3ccccc3)c3ccc(-c4cccc5c4sc4ccccc45)cc3)cc21
• InChI: InChI=1S/C68H46N2S2/c1-43-27-37-53-59-42-64(70(48-17-7-4-8-18-48)50-35-31-46(32-36-50)52-22-14-24-58-56-20-10-12-26-66(56)72-68(52)58)62-40-44(2)28-38-54(62)60(59)41-63(61(53)39-43)69(47-15-5-3-6-16-47)49-33-29-45(30-34-49)51-21-13-23-57-55-19-9-11-25-65(55)71-67(51)57/h3-42H,1-2H3
• InChIKey: NSYMJMIYJLOCTE-UHFFFAOYSA-N
• XLogP: 20.77
• TPSA: 6.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	955.26
LogP ≤ 5	20.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-N,12-N-bis(4-dibenzothiophen-4-ylphenyl)-2,8-dimethyl-6-N,12-N-diphenylchrysene-6,12-diamine?

The IUPAC name of 6-N,12-N-bis(4-dibenzothiophen-4-ylphenyl)-2,8-dimethyl-6-N,12-N-diphenylchrysene-6,12-diamine (CID 58461928) is 6-N,12-N-bis(4-dibenzothiophen-4-ylphenyl)-2,8-dimethyl-6-N,12-N-diphenylchrysene-6,12-diamine.

What is the SMILES notation for 6-N,12-N-bis(4-dibenzothiophen-4-ylphenyl)-2,8-dimethyl-6-N,12-N-diphenylchrysene-6,12-diamine?

The canonical SMILES for 6-N,12-N-bis(4-dibenzothiophen-4-ylphenyl)-2,8-dimethyl-6-N,12-N-diphenylchrysene-6,12-diamine is Cc1ccc2c(c1)c(N(c1ccccc1)c1ccc(-c3cccc4c3sc3ccccc34)cc1)cc1c3ccc(C)cc3c(N(c3ccccc3)c3ccc(-c4cccc5c4sc4ccccc45)cc3)cc21.

What is the InChIKey of 6-N,12-N-bis(4-dibenzothiophen-4-ylphenyl)-2,8-dimethyl-6-N,12-N-diphenylchrysene-6,12-diamine?

The InChIKey is NSYMJMIYJLOCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H46N2S2/c1-43-27-37-53-59-42-64(70(48-17-7-4-8-18-48)50-35-31-46(32-36-50)52-22-14-24-58-56-20-10-12-26-66(56)72-68(52)58)62-40-44(2)28-38-54(62)60(59)41-63(61(53)39-43)69(47-15-5-3-6-16-47)49-33-29-45(30-34-49)51-21-13-23-57-55-19-9-11-25-65(55)71-67(51)57/h3-42H,1-2H3.

What are the key properties of 6-N,12-N-bis(4-dibenzothiophen-4-ylphenyl)-2,8-dimethyl-6-N,12-N-diphenylchrysene-6,12-diamine?

6-N,12-N-bis(4-dibenzothiophen-4-ylphenyl)-2,8-dimethyl-6-N,12-N-diphenylchrysene-6,12-diamine has a molecular weight of 955.26 g/mol, XLogP of 20.77, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N,12-N-bis(4-dibenzothiophen-4-ylphenyl)-2,8-dimethyl-6-N,12-N-diphenylchrysene-6,12-diamine is sourced from PubChem (CID 58461928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).