2,4-diphenyl-6-spiro[hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine

C53H32N2 — CID 134258308

About 2,4-diphenyl-6-spiro[hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine

2,4-diphenyl-6-spiro[hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine (PubChem CID 134258308) has the molecular formula C53H32N2 and a molecular weight of 696.85 g/mol. Its IUPAC name is 2,4-diphenyl-6-spiro[hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine.

Molecular Properties

• Compound Name: 2,4-diphenyl-6-spiro[hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine
• PubChem CID: 134258308
• Molecular Formula: C53H32N2
• Molecular Weight: 696.85 g/mol
• Exact Mass: 696.26
• IUPAC Name: 2,4-diphenyl-6-spiro[hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine
• SMILES: C1=Cc2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2C2(c3ccccc31)c1ccccc1-c1c2cc2ccc3cccc4ccc1c2c34
• InChI: InChI=1S/C53H32N2/c1-3-13-35(14-4-1)47-32-48(55-52(54-47)38-15-5-2-6-16-38)39-26-24-34-23-22-33-12-7-9-20-43(33)53(45(34)30-39)44-21-10-8-19-41(44)51-42-29-28-37-18-11-17-36-25-27-40(31-46(51)53)50(42)49(36)37/h1-32H
• InChIKey: GMGJZWVUOOHAIV-UHFFFAOYSA-N
• XLogP: 13.22
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.85
LogP ≤ 5	13.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-spiro[hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine?

The IUPAC name of 2,4-diphenyl-6-spiro[hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine (CID 134258308) is 2,4-diphenyl-6-spiro[hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine.

What is the SMILES notation for 2,4-diphenyl-6-spiro[hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine?

The canonical SMILES for 2,4-diphenyl-6-spiro[hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine is C1=Cc2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2C2(c3ccccc31)c1ccccc1-c1c2cc2ccc3cccc4ccc1c2c34.

What is the InChIKey of 2,4-diphenyl-6-spiro[hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine?

The InChIKey is GMGJZWVUOOHAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32N2/c1-3-13-35(14-4-1)47-32-48(55-52(54-47)38-15-5-2-6-16-38)39-26-24-34-23-22-33-12-7-9-20-43(33)53(45(34)30-39)44-21-10-8-19-41(44)51-42-29-28-37-18-11-17-36-25-27-40(31-46(51)53)50(42)49(36)37/h1-32H.

What are the key properties of 2,4-diphenyl-6-spiro[hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine?

2,4-diphenyl-6-spiro[hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine has a molecular weight of 696.85 g/mol, XLogP of 13.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-diphenyl-6-spiro[hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine is sourced from PubChem (CID 134258308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).