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

C54H33N3O — CID 146613056

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

3-(2,6-diphenylpyrimidin-4-yl)-6-phenylspiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene] (PubChem CID 146613056) has the molecular formula C54H33N3O and a molecular weight of 739.88 g/mol. Its IUPAC name is 3-(2,6-diphenylpyrimidin-4-yl)-6-phenylspiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene].

Molecular Properties

• Compound Name: 3-(2,6-diphenylpyrimidin-4-yl)-6-phenylspiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene]
• PubChem CID: 146613056
• Molecular Formula: C54H33N3O
• Molecular Weight: 739.88 g/mol
• Exact Mass: 739.26
• IUPAC Name: 3-(2,6-diphenylpyrimidin-4-yl)-6-phenylspiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene]
• SMILES: c1ccc(-c2cc(-c3ccc4c(c3)nc(-c3ccccc3)c3cc5c(cc34)C3(c4ccccc4O5)c4ccccc4-c4ccccc43)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C54H33N3O/c1-4-16-34(17-5-1)47-33-48(57-53(56-47)36-20-8-3-9-21-36)37-28-29-40-41-31-46-51(32-42(41)52(55-49(40)30-37)35-18-6-2-7-19-35)58-50-27-15-14-26-45(50)54(46)43-24-12-10-22-38(43)39-23-11-13-25-44(39)54/h1-33H
• InChIKey: KBSHBWLZYYFZAC-UHFFFAOYSA-N
• XLogP: 13.31
• TPSA: 47.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.88
LogP ≤ 5	13.31
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 3-(2,6-diphenylpyrimidin-4-yl)-6-phenylspiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene]?

The IUPAC name of 3-(2,6-diphenylpyrimidin-4-yl)-6-phenylspiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene] (CID 146613056) is 3-(2,6-diphenylpyrimidin-4-yl)-6-phenylspiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene].

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

The canonical SMILES for 3-(2,6-diphenylpyrimidin-4-yl)-6-phenylspiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene] is c1ccc(-c2cc(-c3ccc4c(c3)nc(-c3ccccc3)c3cc5c(cc34)C3(c4ccccc4O5)c4ccccc4-c4ccccc43)nc(-c3ccccc3)n2)cc1.

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

The InChIKey is KBSHBWLZYYFZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33N3O/c1-4-16-34(17-5-1)47-33-48(57-53(56-47)36-20-8-3-9-21-36)37-28-29-40-41-31-46-51(32-42(41)52(55-49(40)30-37)35-18-6-2-7-19-35)58-50-27-15-14-26-45(50)54(46)43-24-12-10-22-38(43)39-23-11-13-25-44(39)54/h1-33H.

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

3-(2,6-diphenylpyrimidin-4-yl)-6-phenylspiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene] has a molecular weight of 739.88 g/mol, XLogP of 13.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-diphenylpyrimidin-4-yl)-6-phenylspiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene] is sourced from PubChem (CID 146613056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).