24-(2,6-diphenylpyrimidin-4-yl)-24-azahexacyclo[12.11.0.02,11.05,10.017,25.018,23]pentacosa-1(14),2(11),3,5,7,9,12,15,17(25),18,20,22-dodecaene

C40H25N3 — CID 121432185

About 24-(2,6-diphenylpyrimidin-4-yl)-24-azahexacyclo[12.11.0.02,11.05,10.017,25.018,23]pentacosa-1(14),2(11),3,5,7,9,12,15,17(25),18,20,22-dodecaene

24-(2,6-diphenylpyrimidin-4-yl)-24-azahexacyclo[12.11.0.02,11.05,10.017,25.018,23]pentacosa-1(14),2(11),3,5,7,9,12,15,17(25),18,20,22-dodecaene (PubChem CID 121432185) has the molecular formula C40H25N3 and a molecular weight of 547.66 g/mol. Its IUPAC name is 24-(2,6-diphenylpyrimidin-4-yl)-24-azahexacyclo[12.11.0.02,11.05,10.017,25.018,23]pentacosa-1(14),2(11),3,5,7,9,12,15,17(25),18,20,22-dodecaene.

Molecular Properties

• Compound Name: 24-(2,6-diphenylpyrimidin-4-yl)-24-azahexacyclo[12.11.0.02,11.05,10.017,25.018,23]pentacosa-1(14),2(11),3,5,7,9,12,15,17(25),18,20,22-dodecaene
• PubChem CID: 121432185
• Molecular Formula: C40H25N3
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.20
• IUPAC Name: 24-(2,6-diphenylpyrimidin-4-yl)-24-azahexacyclo[12.11.0.02,11.05,10.017,25.018,23]pentacosa-1(14),2(11),3,5,7,9,12,15,17(25),18,20,22-dodecaene
• SMILES: c1ccc(-c2cc(-n3c4ccccc4c4ccc5ccc6c7ccccc7ccc6c5c43)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C40H25N3/c1-3-12-27(13-4-1)35-25-37(42-40(41-35)29-14-5-2-6-15-29)43-36-18-10-9-17-32(36)34-24-21-28-20-22-31-30-16-8-7-11-26(30)19-23-33(31)38(28)39(34)43/h1-25H
• InChIKey: AIPJWOZNOPUPMG-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 24-(2,6-diphenylpyrimidin-4-yl)-24-azahexacyclo[12.11.0.02,11.05,10.017,25.018,23]pentacosa-1(14),2(11),3,5,7,9,12,15,17(25),18,20,22-dodecaene?

The IUPAC name of 24-(2,6-diphenylpyrimidin-4-yl)-24-azahexacyclo[12.11.0.02,11.05,10.017,25.018,23]pentacosa-1(14),2(11),3,5,7,9,12,15,17(25),18,20,22-dodecaene (CID 121432185) is 24-(2,6-diphenylpyrimidin-4-yl)-24-azahexacyclo[12.11.0.02,11.05,10.017,25.018,23]pentacosa-1(14),2(11),3,5,7,9,12,15,17(25),18,20,22-dodecaene.

What is the SMILES notation for 24-(2,6-diphenylpyrimidin-4-yl)-24-azahexacyclo[12.11.0.02,11.05,10.017,25.018,23]pentacosa-1(14),2(11),3,5,7,9,12,15,17(25),18,20,22-dodecaene?

The canonical SMILES for 24-(2,6-diphenylpyrimidin-4-yl)-24-azahexacyclo[12.11.0.02,11.05,10.017,25.018,23]pentacosa-1(14),2(11),3,5,7,9,12,15,17(25),18,20,22-dodecaene is c1ccc(-c2cc(-n3c4ccccc4c4ccc5ccc6c7ccccc7ccc6c5c43)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 24-(2,6-diphenylpyrimidin-4-yl)-24-azahexacyclo[12.11.0.02,11.05,10.017,25.018,23]pentacosa-1(14),2(11),3,5,7,9,12,15,17(25),18,20,22-dodecaene?

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

What are the key properties of 24-(2,6-diphenylpyrimidin-4-yl)-24-azahexacyclo[12.11.0.02,11.05,10.017,25.018,23]pentacosa-1(14),2(11),3,5,7,9,12,15,17(25),18,20,22-dodecaene?

24-(2,6-diphenylpyrimidin-4-yl)-24-azahexacyclo[12.11.0.02,11.05,10.017,25.018,23]pentacosa-1(14),2(11),3,5,7,9,12,15,17(25),18,20,22-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 24-(2,6-diphenylpyrimidin-4-yl)-24-azahexacyclo[12.11.0.02,11.05,10.017,25.018,23]pentacosa-1(14),2(11),3,5,7,9,12,15,17(25),18,20,22-dodecaene is sourced from PubChem (CID 121432185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).