22-(2,6-diphenylpyrimidin-4-yl)-22-azahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene

C40H25N3 — CID 145105436

About 22-(2,6-diphenylpyrimidin-4-yl)-22-azahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene

22-(2,6-diphenylpyrimidin-4-yl)-22-azahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene (PubChem CID 145105436) has the molecular formula C40H25N3 and a molecular weight of 547.66 g/mol. Its IUPAC name is 22-(2,6-diphenylpyrimidin-4-yl)-22-azahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene.

Molecular Properties

• Compound Name: 22-(2,6-diphenylpyrimidin-4-yl)-22-azahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene
• PubChem CID: 145105436
• Molecular Formula: C40H25N3
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.20
• IUPAC Name: 22-(2,6-diphenylpyrimidin-4-yl)-22-azahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene
• SMILES: c1ccc(-c2cc(-n3c4ccccc4c4c5ccc6c7ccccc7ccc6c5ccc43)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C40H25N3/c1-3-12-27(13-4-1)35-25-38(42-40(41-35)28-14-5-2-6-15-28)43-36-18-10-9-17-34(36)39-33-22-21-30-29-16-8-7-11-26(29)19-20-31(30)32(33)23-24-37(39)43/h1-25H
• InChIKey: BVQMQEMRFKZTFZ-UHFFFAOYSA-N
• XLogP: 10.37
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	10.37
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 22-(2,6-diphenylpyrimidin-4-yl)-22-azahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene?

The IUPAC name of 22-(2,6-diphenylpyrimidin-4-yl)-22-azahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene (CID 145105436) is 22-(2,6-diphenylpyrimidin-4-yl)-22-azahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene.

What is the SMILES notation for 22-(2,6-diphenylpyrimidin-4-yl)-22-azahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene?

The canonical SMILES for 22-(2,6-diphenylpyrimidin-4-yl)-22-azahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene is c1ccc(-c2cc(-n3c4ccccc4c4c5ccc6c7ccccc7ccc6c5ccc43)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 22-(2,6-diphenylpyrimidin-4-yl)-22-azahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene?

The InChIKey is BVQMQEMRFKZTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25N3/c1-3-12-27(13-4-1)35-25-38(42-40(41-35)28-14-5-2-6-15-28)43-36-18-10-9-17-34(36)39-33-22-21-30-29-16-8-7-11-26(29)19-20-31(30)32(33)23-24-37(39)43/h1-25H.

What are the key properties of 22-(2,6-diphenylpyrimidin-4-yl)-22-azahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene?

22-(2,6-diphenylpyrimidin-4-yl)-22-azahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene has a molecular weight of 547.66 g/mol, XLogP of 10.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 22-(2,6-diphenylpyrimidin-4-yl)-22-azahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene is sourced from PubChem (CID 145105436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).