9-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-10-naphthalen-1-yl-6-N-naphthalen-2-yl-2-N,2-N,6-N-triphenylanthracene-2,6-diamine

C64H48N2 — CID 89061041

About 9-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-10-naphthalen-1-yl-6-N-naphthalen-2-yl-2-N,2-N,6-N-triphenylanthracene-2,6-diamine

9-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-10-naphthalen-1-yl-6-N-naphthalen-2-yl-2-N,2-N,6-N-triphenylanthracene-2,6-diamine (PubChem CID 89061041) has the molecular formula C64H48N2 and a molecular weight of 845.10 g/mol. Its IUPAC name is 9-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-10-naphthalen-1-yl-6-N-naphthalen-2-yl-2-N,2-N,6-N-triphenylanthracene-2,6-diamine.

Molecular Properties

• Compound Name: 9-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-10-naphthalen-1-yl-6-N-naphthalen-2-yl-2-N,2-N,6-N-triphenylanthracene-2,6-diamine
• PubChem CID: 89061041
• Molecular Formula: C64H48N2
• Molecular Weight: 845.10 g/mol
• Exact Mass: 844.38
• IUPAC Name: 9-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-10-naphthalen-1-yl-6-N-naphthalen-2-yl-2-N,2-N,6-N-triphenylanthracene-2,6-diamine
• SMILES: C1=CCCC(C2=CC=C(c3c4cc(N(c5ccccc5)c5ccccc5)ccc4c(-c4cccc5ccccc45)c4cc(N(c5ccccc5)c5ccc6ccccc6c5)ccc34)CC2)=C1
• InChI: InChI=1S/C64H48N2/c1-5-18-45(19-6-1)47-32-34-49(35-33-47)63-59-40-38-56(66(53-28-11-4-12-29-53)54-37-36-46-20-13-14-22-50(46)42-54)44-62(59)64(58-31-17-23-48-21-15-16-30-57(48)58)60-41-39-55(43-61(60)63)65(51-24-7-2-8-25-51)52-26-9-3-10-27-52/h1-5,7-18,20-32,34,36-44H,6,19,33,35H2
• InChIKey: PRCWLISKLBGRBJ-UHFFFAOYSA-N
• XLogP: 18.29
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.10
LogP ≤ 5	18.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-10-naphthalen-1-yl-6-N-naphthalen-2-yl-2-N,2-N,6-N-triphenylanthracene-2,6-diamine?

The IUPAC name of 9-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-10-naphthalen-1-yl-6-N-naphthalen-2-yl-2-N,2-N,6-N-triphenylanthracene-2,6-diamine (CID 89061041) is 9-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-10-naphthalen-1-yl-6-N-naphthalen-2-yl-2-N,2-N,6-N-triphenylanthracene-2,6-diamine.

What is the SMILES notation for 9-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-10-naphthalen-1-yl-6-N-naphthalen-2-yl-2-N,2-N,6-N-triphenylanthracene-2,6-diamine?

The canonical SMILES for 9-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-10-naphthalen-1-yl-6-N-naphthalen-2-yl-2-N,2-N,6-N-triphenylanthracene-2,6-diamine is C1=CCCC(C2=CC=C(c3c4cc(N(c5ccccc5)c5ccccc5)ccc4c(-c4cccc5ccccc45)c4cc(N(c5ccccc5)c5ccc6ccccc6c5)ccc34)CC2)=C1.

What is the InChIKey of 9-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-10-naphthalen-1-yl-6-N-naphthalen-2-yl-2-N,2-N,6-N-triphenylanthracene-2,6-diamine?

The InChIKey is PRCWLISKLBGRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H48N2/c1-5-18-45(19-6-1)47-32-34-49(35-33-47)63-59-40-38-56(66(53-28-11-4-12-29-53)54-37-36-46-20-13-14-22-50(46)42-54)44-62(59)64(58-31-17-23-48-21-15-16-30-57(48)58)60-41-39-55(43-61(60)63)65(51-24-7-2-8-25-51)52-26-9-3-10-27-52/h1-5,7-18,20-32,34,36-44H,6,19,33,35H2.

What are the key properties of 9-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-10-naphthalen-1-yl-6-N-naphthalen-2-yl-2-N,2-N,6-N-triphenylanthracene-2,6-diamine?

9-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-10-naphthalen-1-yl-6-N-naphthalen-2-yl-2-N,2-N,6-N-triphenylanthracene-2,6-diamine has a molecular weight of 845.10 g/mol, XLogP of 18.29, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-10-naphthalen-1-yl-6-N-naphthalen-2-yl-2-N,2-N,6-N-triphenylanthracene-2,6-diamine is sourced from PubChem (CID 89061041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).