22-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene

C50H31N3 — CID 154597908

About 22-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene

22-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene (PubChem CID 154597908) has the molecular formula C50H31N3 and a molecular weight of 673.82 g/mol. Its IUPAC name is 22-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene.

Molecular Properties

• Compound Name: 22-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene
• PubChem CID: 154597908
• Molecular Formula: C50H31N3
• Molecular Weight: 673.82 g/mol
• Exact Mass: 673.25
• IUPAC Name: 22-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene
• SMILES: c1ccc(-c2cc(-c3ccc(-n4c5ccccc5c5c6ccc7ccc8ccccc8c7c6ccc54)c4ccccc34)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C50H31N3/c1-3-14-33(15-4-1)43-31-44(52-50(51-43)35-16-5-2-6-17-35)38-27-29-46(39-20-10-9-19-37(38)39)53-45-22-12-11-21-42(45)49-41-26-25-34-24-23-32-13-7-8-18-36(32)48(34)40(41)28-30-47(49)53/h1-31H
• InChIKey: UVWZVUXGTIGXDI-UHFFFAOYSA-N
• XLogP: 13.19
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.82
LogP ≤ 5	13.19
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-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene?

The IUPAC name of 22-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene (CID 154597908) is 22-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene.

What is the SMILES notation for 22-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene?

The canonical SMILES for 22-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene is c1ccc(-c2cc(-c3ccc(-n4c5ccccc5c5c6ccc7ccc8ccccc8c7c6ccc54)c4ccccc34)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 22-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene?

The InChIKey is UVWZVUXGTIGXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31N3/c1-3-14-33(15-4-1)43-31-44(52-50(51-43)35-16-5-2-6-17-35)38-27-29-46(39-20-10-9-19-37(38)39)53-45-22-12-11-21-42(45)49-41-26-25-34-24-23-32-13-7-8-18-36(32)48(34)40(41)28-30-47(49)53/h1-31H.

What are the key properties of 22-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene?

22-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene has a molecular weight of 673.82 g/mol, XLogP of 13.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 22-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene is sourced from PubChem (CID 154597908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).