4-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)-2,6-diphenylpyrimidine

C40H24N2O — CID 153121371

About 4-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)-2,6-diphenylpyrimidine

4-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)-2,6-diphenylpyrimidine (PubChem CID 153121371) has the molecular formula C40H24N2O and a molecular weight of 548.65 g/mol. Its IUPAC name is 4-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)-2,6-diphenylpyrimidine.

Molecular Properties

• Compound Name: 4-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)-2,6-diphenylpyrimidine
• PubChem CID: 153121371
• Molecular Formula: C40H24N2O
• Molecular Weight: 548.65 g/mol
• Exact Mass: 548.19
• IUPAC Name: 4-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)-2,6-diphenylpyrimidine
• SMILES: c1ccc(-c2cc(-c3ccc4c(c3)c3ccccc3c3cc5oc6ccccc6c5cc43)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C40H24N2O/c1-3-11-25(12-4-1)36-24-37(42-40(41-36)26-13-5-2-6-14-26)27-19-20-30-32(21-27)28-15-7-8-16-29(28)34-23-39-35(22-33(30)34)31-17-9-10-18-38(31)43-39/h1-24H
• InChIKey: VUXNQATZQVIIIW-UHFFFAOYSA-N
• XLogP: 10.84
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.65
LogP ≤ 5	10.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)-2,6-diphenylpyrimidine?

The IUPAC name of 4-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)-2,6-diphenylpyrimidine (CID 153121371) is 4-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)-2,6-diphenylpyrimidine.

What is the SMILES notation for 4-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)-2,6-diphenylpyrimidine?

The canonical SMILES for 4-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)-2,6-diphenylpyrimidine is c1ccc(-c2cc(-c3ccc4c(c3)c3ccccc3c3cc5oc6ccccc6c5cc43)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 4-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)-2,6-diphenylpyrimidine?

The InChIKey is VUXNQATZQVIIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N2O/c1-3-11-25(12-4-1)36-24-37(42-40(41-36)26-13-5-2-6-14-26)27-19-20-30-32(21-27)28-15-7-8-16-29(28)34-23-39-35(22-33(30)34)31-17-9-10-18-38(31)43-39/h1-24H.

What are the key properties of 4-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)-2,6-diphenylpyrimidine?

4-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)-2,6-diphenylpyrimidine has a molecular weight of 548.65 g/mol, XLogP of 10.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)-2,6-diphenylpyrimidine is sourced from PubChem (CID 153121371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).