13-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylspiro[chromeno[3,2-k]phenanthridine-9,9'-fluorene]

C60H37N3O — CID 162694497

About 13-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylspiro[chromeno[3,2-k]phenanthridine-9,9'-fluorene]

13-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylspiro[chromeno[3,2-k]phenanthridine-9,9'-fluorene] (PubChem CID 162694497) has the molecular formula C60H37N3O and a molecular weight of 815.98 g/mol. Its IUPAC name is 13-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylspiro[chromeno[3,2-k]phenanthridine-9,9'-fluorene].

Molecular Properties

• Compound Name: 13-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylspiro[chromeno[3,2-k]phenanthridine-9,9'-fluorene]
• PubChem CID: 162694497
• Molecular Formula: C60H37N3O
• Molecular Weight: 815.98 g/mol
• Exact Mass: 815.29
• IUPAC Name: 13-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylspiro[chromeno[3,2-k]phenanthridine-9,9'-fluorene]
• SMILES: c1ccc(-c2cc(-c3ccc(-c4cccc5c4Oc4c(ccc6c(-c7ccccc7)nc7ccccc7c46)C54c5ccccc5-c5ccccc54)cc3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C60H37N3O/c1-4-17-39(18-5-1)53-37-54(63-59(62-53)42-21-8-3-9-22-42)40-33-31-38(32-34-40)43-26-16-29-50-57(43)64-58-51(60(50)48-27-13-10-23-44(48)45-24-11-14-28-49(45)60)36-35-47-55(58)46-25-12-15-30-52(46)61-56(47)41-19-6-2-7-20-41/h1-37H
• InChIKey: AQIHSTSJGPZSHW-UHFFFAOYSA-N
• XLogP: 14.98
• TPSA: 47.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.98
LogP ≤ 5	14.98
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 13-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylspiro[chromeno[3,2-k]phenanthridine-9,9'-fluorene]?

The IUPAC name of 13-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylspiro[chromeno[3,2-k]phenanthridine-9,9'-fluorene] (CID 162694497) is 13-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylspiro[chromeno[3,2-k]phenanthridine-9,9'-fluorene].

What is the SMILES notation for 13-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylspiro[chromeno[3,2-k]phenanthridine-9,9'-fluorene]?

The canonical SMILES for 13-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylspiro[chromeno[3,2-k]phenanthridine-9,9'-fluorene] is c1ccc(-c2cc(-c3ccc(-c4cccc5c4Oc4c(ccc6c(-c7ccccc7)nc7ccccc7c46)C54c5ccccc5-c5ccccc54)cc3)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 13-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylspiro[chromeno[3,2-k]phenanthridine-9,9'-fluorene]?

The InChIKey is AQIHSTSJGPZSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H37N3O/c1-4-17-39(18-5-1)53-37-54(63-59(62-53)42-21-8-3-9-22-42)40-33-31-38(32-34-40)43-26-16-29-50-57(43)64-58-51(60(50)48-27-13-10-23-44(48)45-24-11-14-28-49(45)60)36-35-47-55(58)46-25-12-15-30-52(46)61-56(47)41-19-6-2-7-20-41/h1-37H.

What are the key properties of 13-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylspiro[chromeno[3,2-k]phenanthridine-9,9'-fluorene]?

13-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylspiro[chromeno[3,2-k]phenanthridine-9,9'-fluorene] has a molecular weight of 815.98 g/mol, XLogP of 14.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylspiro[chromeno[3,2-k]phenanthridine-9,9'-fluorene] is sourced from PubChem (CID 162694497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).