10-N-cyclohepta-1,4,6-trien-1-yl-2-[5-(5-naphthalen-1-ylthiophen-2-yl)thiophen-2-yl]-9-N,9-N,10-N-triphenylanthracene-9,10-diamine

C57H40N2S2 — CID 142828376

About 10-N-cyclohepta-1,4,6-trien-1-yl-2-[5-(5-naphthalen-1-ylthiophen-2-yl)thiophen-2-yl]-9-N,9-N,10-N-triphenylanthracene-9,10-diamine

10-N-cyclohepta-1,4,6-trien-1-yl-2-[5-(5-naphthalen-1-ylthiophen-2-yl)thiophen-2-yl]-9-N,9-N,10-N-triphenylanthracene-9,10-diamine (PubChem CID 142828376) has the molecular formula C57H40N2S2 and a molecular weight of 817.10 g/mol. Its IUPAC name is 10-N-cyclohepta-1,4,6-trien-1-yl-2-[5-(5-naphthalen-1-ylthiophen-2-yl)thiophen-2-yl]-9-N,9-N,10-N-triphenylanthracene-9,10-diamine.

Molecular Properties

• Compound Name: 10-N-cyclohepta-1,4,6-trien-1-yl-2-[5-(5-naphthalen-1-ylthiophen-2-yl)thiophen-2-yl]-9-N,9-N,10-N-triphenylanthracene-9,10-diamine
• PubChem CID: 142828376
• Molecular Formula: C57H40N2S2
• Molecular Weight: 817.10 g/mol
• Exact Mass: 816.26
• IUPAC Name: 10-N-cyclohepta-1,4,6-trien-1-yl-2-[5-(5-naphthalen-1-ylthiophen-2-yl)thiophen-2-yl]-9-N,9-N,10-N-triphenylanthracene-9,10-diamine
• SMILES: C1=CCC=C(N(c2ccccc2)c2c3ccccc3c(N(c3ccccc3)c3ccccc3)c3cc(-c4ccc(-c5ccc(-c6cccc7ccccc67)s5)s4)ccc23)C=C1
• InChI: InChI=1S/C57H40N2S2/c1-2-7-22-42(21-6-1)58(43-23-8-3-9-24-43)56-48-30-16-17-31-49(48)57(59(44-25-10-4-11-26-44)45-27-12-5-13-28-45)51-39-41(33-34-50(51)56)52-35-37-54(60-52)55-38-36-53(61-55)47-32-18-20-40-19-14-15-29-46(40)47/h1-6,8-39H,7H2
• InChIKey: NATMQKVEGNINBN-UHFFFAOYSA-N
• XLogP: 17.28
• TPSA: 6.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.10
LogP ≤ 5	17.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diaminobenzene_3', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-N-cyclohepta-1,4,6-trien-1-yl-2-[5-(5-naphthalen-1-ylthiophen-2-yl)thiophen-2-yl]-9-N,9-N,10-N-triphenylanthracene-9,10-diamine?

The IUPAC name of 10-N-cyclohepta-1,4,6-trien-1-yl-2-[5-(5-naphthalen-1-ylthiophen-2-yl)thiophen-2-yl]-9-N,9-N,10-N-triphenylanthracene-9,10-diamine (CID 142828376) is 10-N-cyclohepta-1,4,6-trien-1-yl-2-[5-(5-naphthalen-1-ylthiophen-2-yl)thiophen-2-yl]-9-N,9-N,10-N-triphenylanthracene-9,10-diamine.

What is the SMILES notation for 10-N-cyclohepta-1,4,6-trien-1-yl-2-[5-(5-naphthalen-1-ylthiophen-2-yl)thiophen-2-yl]-9-N,9-N,10-N-triphenylanthracene-9,10-diamine?

The canonical SMILES for 10-N-cyclohepta-1,4,6-trien-1-yl-2-[5-(5-naphthalen-1-ylthiophen-2-yl)thiophen-2-yl]-9-N,9-N,10-N-triphenylanthracene-9,10-diamine is C1=CCC=C(N(c2ccccc2)c2c3ccccc3c(N(c3ccccc3)c3ccccc3)c3cc(-c4ccc(-c5ccc(-c6cccc7ccccc67)s5)s4)ccc23)C=C1.

What is the InChIKey of 10-N-cyclohepta-1,4,6-trien-1-yl-2-[5-(5-naphthalen-1-ylthiophen-2-yl)thiophen-2-yl]-9-N,9-N,10-N-triphenylanthracene-9,10-diamine?

The InChIKey is NATMQKVEGNINBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H40N2S2/c1-2-7-22-42(21-6-1)58(43-23-8-3-9-24-43)56-48-30-16-17-31-49(48)57(59(44-25-10-4-11-26-44)45-27-12-5-13-28-45)51-39-41(33-34-50(51)56)52-35-37-54(60-52)55-38-36-53(61-55)47-32-18-20-40-19-14-15-29-46(40)47/h1-6,8-39H,7H2.

What are the key properties of 10-N-cyclohepta-1,4,6-trien-1-yl-2-[5-(5-naphthalen-1-ylthiophen-2-yl)thiophen-2-yl]-9-N,9-N,10-N-triphenylanthracene-9,10-diamine?

10-N-cyclohepta-1,4,6-trien-1-yl-2-[5-(5-naphthalen-1-ylthiophen-2-yl)thiophen-2-yl]-9-N,9-N,10-N-triphenylanthracene-9,10-diamine has a molecular weight of 817.10 g/mol, XLogP of 17.28, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-N-cyclohepta-1,4,6-trien-1-yl-2-[5-(5-naphthalen-1-ylthiophen-2-yl)thiophen-2-yl]-9-N,9-N,10-N-triphenylanthracene-9,10-diamine is sourced from PubChem (CID 142828376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).