3-[4-[2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]-3-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene

C51H32N4 — CID 118361226

About 3-[4-[2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]-3-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene

3-[4-[2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]-3-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene (PubChem CID 118361226) has the molecular formula C51H32N4 and a molecular weight of 700.85 g/mol. Its IUPAC name is 3-[4-[2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]-3-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene.

Molecular Properties

• Compound Name: 3-[4-[2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]-3-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene
• PubChem CID: 118361226
• Molecular Formula: C51H32N4
• Molecular Weight: 700.85 g/mol
• Exact Mass: 700.26
• IUPAC Name: 3-[4-[2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]-3-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene
• SMILES: c1ccc(-c2nc(-c3ccc(-c4ccccn4)cc3)cc(-c3ccc(-n4c5ccccc5c5c6ccccc6c6c7ccccc7ccc6c54)cc3)n2)cc1
• InChI: InChI=1S/C51H32N4/c1-2-13-37(14-3-1)51-53-45(35-23-21-34(22-24-35)44-19-10-11-31-52-44)32-46(54-51)36-25-28-38(29-26-36)55-47-20-9-8-18-42(47)49-41-17-7-6-16-40(41)48-39-15-5-4-12-33(39)27-30-43(48)50(49)55/h1-32H
• InChIKey: RXZQOJIVEIHXAZ-UHFFFAOYSA-N
• XLogP: 13.10
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.85
LogP ≤ 5	13.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]-3-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene?

The IUPAC name of 3-[4-[2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]-3-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene (CID 118361226) is 3-[4-[2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]-3-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene.

What is the SMILES notation for 3-[4-[2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]-3-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene?

The canonical SMILES for 3-[4-[2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]-3-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene is c1ccc(-c2nc(-c3ccc(-c4ccccn4)cc3)cc(-c3ccc(-n4c5ccccc5c5c6ccccc6c6c7ccccc7ccc6c54)cc3)n2)cc1.

What is the InChIKey of 3-[4-[2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]-3-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene?

The InChIKey is RXZQOJIVEIHXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N4/c1-2-13-37(14-3-1)51-53-45(35-23-21-34(22-24-35)44-19-10-11-31-52-44)32-46(54-51)36-25-28-38(29-26-36)55-47-20-9-8-18-42(47)49-41-17-7-6-16-40(41)48-39-15-5-4-12-33(39)27-30-43(48)50(49)55/h1-32H.

What are the key properties of 3-[4-[2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]-3-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene?

3-[4-[2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]-3-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene has a molecular weight of 700.85 g/mol, XLogP of 13.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]-3-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene is sourced from PubChem (CID 118361226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).