6-N-cyclohexa-2,4-dien-1-yl-9,10-di(phenanthren-2-yl)-2-N,2-N,6-N-triphenylanthracene-2,6-diamine

C66H46N2 — CID 89049797

About 6-N-cyclohexa-2,4-dien-1-yl-9,10-di(phenanthren-2-yl)-2-N,2-N,6-N-triphenylanthracene-2,6-diamine

6-N-cyclohexa-2,4-dien-1-yl-9,10-di(phenanthren-2-yl)-2-N,2-N,6-N-triphenylanthracene-2,6-diamine (PubChem CID 89049797) has the molecular formula C66H46N2 and a molecular weight of 867.11 g/mol. Its IUPAC name is 6-N-cyclohexa-2,4-dien-1-yl-9,10-di(phenanthren-2-yl)-2-N,2-N,6-N-triphenylanthracene-2,6-diamine.

Molecular Properties

• Compound Name: 6-N-cyclohexa-2,4-dien-1-yl-9,10-di(phenanthren-2-yl)-2-N,2-N,6-N-triphenylanthracene-2,6-diamine
• PubChem CID: 89049797
• Molecular Formula: C66H46N2
• Molecular Weight: 867.11 g/mol
• Exact Mass: 866.37
• IUPAC Name: 6-N-cyclohexa-2,4-dien-1-yl-9,10-di(phenanthren-2-yl)-2-N,2-N,6-N-triphenylanthracene-2,6-diamine
• SMILES: C1=CCC(N(c2ccccc2)c2ccc3c(-c4ccc5c(ccc6ccccc65)c4)c4cc(N(c5ccccc5)c5ccccc5)ccc4c(-c4ccc5c(ccc6ccccc65)c4)c3c2)C=C1
• InChI: InChI=1S/C66H46N2/c1-5-19-51(20-6-1)67(52-21-7-2-8-22-52)55-35-39-61-63(43-55)65(49-33-37-59-47(41-49)31-29-45-17-13-15-27-57(45)59)62-40-36-56(68(53-23-9-3-10-24-53)54-25-11-4-12-26-54)44-64(62)66(61)50-34-38-60-48(42-50)32-30-46-18-14-16-28-58(46)60/h1-25,27-44,54H,26H2
• InChIKey: IFYUAGAOYQFSGN-UHFFFAOYSA-N
• XLogP: 18.43
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.11
LogP ≤ 5	18.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-N-cyclohexa-2,4-dien-1-yl-9,10-di(phenanthren-2-yl)-2-N,2-N,6-N-triphenylanthracene-2,6-diamine (CID 89049797) is 6-N-cyclohexa-2,4-dien-1-yl-9,10-di(phenanthren-2-yl)-2-N,2-N,6-N-triphenylanthracene-2,6-diamine.

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

The canonical SMILES for 6-N-cyclohexa-2,4-dien-1-yl-9,10-di(phenanthren-2-yl)-2-N,2-N,6-N-triphenylanthracene-2,6-diamine is C1=CCC(N(c2ccccc2)c2ccc3c(-c4ccc5c(ccc6ccccc65)c4)c4cc(N(c5ccccc5)c5ccccc5)ccc4c(-c4ccc5c(ccc6ccccc65)c4)c3c2)C=C1.

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

The InChIKey is IFYUAGAOYQFSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H46N2/c1-5-19-51(20-6-1)67(52-21-7-2-8-22-52)55-35-39-61-63(43-55)65(49-33-37-59-47(41-49)31-29-45-17-13-15-27-57(45)59)62-40-36-56(68(53-23-9-3-10-24-53)54-25-11-4-12-26-54)44-64(62)66(61)50-34-38-60-48(42-50)32-30-46-18-14-16-28-58(46)60/h1-25,27-44,54H,26H2.

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

6-N-cyclohexa-2,4-dien-1-yl-9,10-di(phenanthren-2-yl)-2-N,2-N,6-N-triphenylanthracene-2,6-diamine has a molecular weight of 867.11 g/mol, XLogP of 18.43, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-cyclohexa-2,4-dien-1-yl-9,10-di(phenanthren-2-yl)-2-N,2-N,6-N-triphenylanthracene-2,6-diamine is sourced from PubChem (CID 89049797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).