10-[2-chloro-5-(2-isocyanophenyl)-3-spiro[acridine-9,7'-benzo[a]phenalene]-10-ylphenyl]spiro[acridine-9,7'-benzo[a]phenalene]

C71H42ClN3 — CID 168968521

About 10-[2-chloro-5-(2-isocyanophenyl)-3-spiro[acridine-9,7'-benzo[a]phenalene]-10-ylphenyl]spiro[acridine-9,7'-benzo[a]phenalene]

10-[2-chloro-5-(2-isocyanophenyl)-3-spiro[acridine-9,7'-benzo[a]phenalene]-10-ylphenyl]spiro[acridine-9,7'-benzo[a]phenalene] (PubChem CID 168968521) has the molecular formula C71H42ClN3 and a molecular weight of 972.59 g/mol. Its IUPAC name is 10-[2-chloro-5-(2-isocyanophenyl)-3-spiro[acridine-9,7'-benzo[a]phenalene]-10-ylphenyl]spiro[acridine-9,7'-benzo[a]phenalene].

Molecular Properties

• Compound Name: 10-[2-chloro-5-(2-isocyanophenyl)-3-spiro[acridine-9,7'-benzo[a]phenalene]-10-ylphenyl]spiro[acridine-9,7'-benzo[a]phenalene]
• PubChem CID: 168968521
• Molecular Formula: C71H42ClN3
• Molecular Weight: 972.59 g/mol
• Exact Mass: 971.31
• IUPAC Name: 10-[2-chloro-5-(2-isocyanophenyl)-3-spiro[acridine-9,7'-benzo[a]phenalene]-10-ylphenyl]spiro[acridine-9,7'-benzo[a]phenalene]
• SMILES: [C-]#[N+]c1ccccc1-c1cc(N2c3ccccc3C3(c4ccccc4-c4cccc5cccc3c45)c3ccccc32)c(Cl)c(N2c3ccccc3C3(c4ccccc4-c4cccc5cccc3c45)c3ccccc32)c1
• InChI: InChI=1S/C71H42ClN3/c1-73-60-37-11-4-24-47(60)46-42-65(74-61-38-12-7-31-54(61)70(55-32-8-13-39-62(55)74)52-29-5-2-25-48(52)50-27-16-20-44-22-18-35-58(70)67(44)50)69(72)66(43-46)75-63-40-14-9-33-56(63)71(57-34-10-15-41-64(57)75)53-30-6-3-26-49(53)51-28-17-21-45-23-19-36-59(71)68(45)51/h2-43H
• InChIKey: PQXBHCYFPFGEDW-UHFFFAOYSA-N
• XLogP: 19.16
• TPSA: 10.84 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	972.59
LogP ≤ 5	19.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[2-chloro-5-(2-isocyanophenyl)-3-spiro[acridine-9,7'-benzo[a]phenalene]-10-ylphenyl]spiro[acridine-9,7'-benzo[a]phenalene]?

The IUPAC name of 10-[2-chloro-5-(2-isocyanophenyl)-3-spiro[acridine-9,7'-benzo[a]phenalene]-10-ylphenyl]spiro[acridine-9,7'-benzo[a]phenalene] (CID 168968521) is 10-[2-chloro-5-(2-isocyanophenyl)-3-spiro[acridine-9,7'-benzo[a]phenalene]-10-ylphenyl]spiro[acridine-9,7'-benzo[a]phenalene].

What is the SMILES notation for 10-[2-chloro-5-(2-isocyanophenyl)-3-spiro[acridine-9,7'-benzo[a]phenalene]-10-ylphenyl]spiro[acridine-9,7'-benzo[a]phenalene]?

The canonical SMILES for 10-[2-chloro-5-(2-isocyanophenyl)-3-spiro[acridine-9,7'-benzo[a]phenalene]-10-ylphenyl]spiro[acridine-9,7'-benzo[a]phenalene] is [C-]#[N+]c1ccccc1-c1cc(N2c3ccccc3C3(c4ccccc4-c4cccc5cccc3c45)c3ccccc32)c(Cl)c(N2c3ccccc3C3(c4ccccc4-c4cccc5cccc3c45)c3ccccc32)c1.

What is the InChIKey of 10-[2-chloro-5-(2-isocyanophenyl)-3-spiro[acridine-9,7'-benzo[a]phenalene]-10-ylphenyl]spiro[acridine-9,7'-benzo[a]phenalene]?

The InChIKey is PQXBHCYFPFGEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H42ClN3/c1-73-60-37-11-4-24-47(60)46-42-65(74-61-38-12-7-31-54(61)70(55-32-8-13-39-62(55)74)52-29-5-2-25-48(52)50-27-16-20-44-22-18-35-58(70)67(44)50)69(72)66(43-46)75-63-40-14-9-33-56(63)71(57-34-10-15-41-64(57)75)53-30-6-3-26-49(53)51-28-17-21-45-23-19-36-59(71)68(45)51/h2-43H.

What are the key properties of 10-[2-chloro-5-(2-isocyanophenyl)-3-spiro[acridine-9,7'-benzo[a]phenalene]-10-ylphenyl]spiro[acridine-9,7'-benzo[a]phenalene]?

10-[2-chloro-5-(2-isocyanophenyl)-3-spiro[acridine-9,7'-benzo[a]phenalene]-10-ylphenyl]spiro[acridine-9,7'-benzo[a]phenalene] has a molecular weight of 972.59 g/mol, XLogP of 19.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[2-chloro-5-(2-isocyanophenyl)-3-spiro[acridine-9,7'-benzo[a]phenalene]-10-ylphenyl]spiro[acridine-9,7'-benzo[a]phenalene] is sourced from PubChem (CID 168968521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).