6-N,12-N-bis(3-dibenzothiophen-4-ylphenyl)-6-N,12-N-bis(4-naphthalen-1-ylphenyl)chrysene-6,12-diamine

C86H54N2S2 — CID 58462056

About 6-N,12-N-bis(3-dibenzothiophen-4-ylphenyl)-6-N,12-N-bis(4-naphthalen-1-ylphenyl)chrysene-6,12-diamine

6-N,12-N-bis(3-dibenzothiophen-4-ylphenyl)-6-N,12-N-bis(4-naphthalen-1-ylphenyl)chrysene-6,12-diamine (PubChem CID 58462056) has the molecular formula C86H54N2S2 and a molecular weight of 1179.53 g/mol. Its IUPAC name is 6-N,12-N-bis(3-dibenzothiophen-4-ylphenyl)-6-N,12-N-bis(4-naphthalen-1-ylphenyl)chrysene-6,12-diamine.

Molecular Properties

• Compound Name: 6-N,12-N-bis(3-dibenzothiophen-4-ylphenyl)-6-N,12-N-bis(4-naphthalen-1-ylphenyl)chrysene-6,12-diamine
• PubChem CID: 58462056
• Molecular Formula: C86H54N2S2
• Molecular Weight: 1179.53 g/mol
• Exact Mass: 1178.37
• IUPAC Name: 6-N,12-N-bis(3-dibenzothiophen-4-ylphenyl)-6-N,12-N-bis(4-naphthalen-1-ylphenyl)chrysene-6,12-diamine
• SMILES: c1cc(-c2cccc3c2sc2ccccc23)cc(N(c2ccc(-c3cccc4ccccc34)cc2)c2cc3c4ccccc4c(N(c4ccc(-c5cccc6ccccc56)cc4)c4cccc(-c5cccc6c5sc5ccccc56)c4)cc3c3ccccc23)c1
• InChI: InChI=1S/C86H54N2S2/c1-3-27-65-55(19-1)21-15-35-67(65)57-43-47-61(48-44-57)87(63-25-13-23-59(51-63)69-37-17-39-77-75-33-9-11-41-83(75)89-85(69)77)81-53-79-72-30-6-8-32-74(72)82(54-80(79)71-29-5-7-31-73(71)81)88(62-49-45-58(46-50-62)68-36-16-22-56-20-2-4-28-66(56)68)64-26-14-24-60(52-64)70-38-18-40-78-76-34-10-12-42-84(76)90-86(70)78/h1-54H
• InChIKey: CVBWPQZSRXADCH-UHFFFAOYSA-N
• XLogP: 25.80
• TPSA: 6.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1179.53
LogP ≤ 5	25.80
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(3-dibenzothiophen-4-ylphenyl)-6-N,12-N-bis(4-naphthalen-1-ylphenyl)chrysene-6,12-diamine?

The IUPAC name of 6-N,12-N-bis(3-dibenzothiophen-4-ylphenyl)-6-N,12-N-bis(4-naphthalen-1-ylphenyl)chrysene-6,12-diamine (CID 58462056) is 6-N,12-N-bis(3-dibenzothiophen-4-ylphenyl)-6-N,12-N-bis(4-naphthalen-1-ylphenyl)chrysene-6,12-diamine.

What is the SMILES notation for 6-N,12-N-bis(3-dibenzothiophen-4-ylphenyl)-6-N,12-N-bis(4-naphthalen-1-ylphenyl)chrysene-6,12-diamine?

The canonical SMILES for 6-N,12-N-bis(3-dibenzothiophen-4-ylphenyl)-6-N,12-N-bis(4-naphthalen-1-ylphenyl)chrysene-6,12-diamine is c1cc(-c2cccc3c2sc2ccccc23)cc(N(c2ccc(-c3cccc4ccccc34)cc2)c2cc3c4ccccc4c(N(c4ccc(-c5cccc6ccccc56)cc4)c4cccc(-c5cccc6c5sc5ccccc56)c4)cc3c3ccccc23)c1.

What is the InChIKey of 6-N,12-N-bis(3-dibenzothiophen-4-ylphenyl)-6-N,12-N-bis(4-naphthalen-1-ylphenyl)chrysene-6,12-diamine?

The InChIKey is CVBWPQZSRXADCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H54N2S2/c1-3-27-65-55(19-1)21-15-35-67(65)57-43-47-61(48-44-57)87(63-25-13-23-59(51-63)69-37-17-39-77-75-33-9-11-41-83(75)89-85(69)77)81-53-79-72-30-6-8-32-74(72)82(54-80(79)71-29-5-7-31-73(71)81)88(62-49-45-58(46-50-62)68-36-16-22-56-20-2-4-28-66(56)68)64-26-14-24-60(52-64)70-38-18-40-78-76-34-10-12-42-84(76)90-86(70)78/h1-54H.

What are the key properties of 6-N,12-N-bis(3-dibenzothiophen-4-ylphenyl)-6-N,12-N-bis(4-naphthalen-1-ylphenyl)chrysene-6,12-diamine?

6-N,12-N-bis(3-dibenzothiophen-4-ylphenyl)-6-N,12-N-bis(4-naphthalen-1-ylphenyl)chrysene-6,12-diamine has a molecular weight of 1179.53 g/mol, XLogP of 25.80, 10 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(3-dibenzothiophen-4-ylphenyl)-6-N,12-N-bis(4-naphthalen-1-ylphenyl)chrysene-6,12-diamine is sourced from PubChem (CID 58462056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).