9-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene

C52H33N3 — CID 118361308

About 9-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene

9-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene (PubChem CID 118361308) has the molecular formula C52H33N3 and a molecular weight of 699.86 g/mol. Its IUPAC name is 9-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene.

Molecular Properties

• Compound Name: 9-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
• PubChem CID: 118361308
• Molecular Formula: C52H33N3
• Molecular Weight: 699.86 g/mol
• Exact Mass: 699.27
• IUPAC Name: 9-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
• SMILES: c1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccc(-n5c6ccccc6c6c7ccc8ccccc8c7c7ccccc7c65)cc4)n3)cc2)cc1
• InChI: InChI=1S/C52H33N3/c1-3-13-34(14-4-1)35-23-25-38(26-24-35)47-33-46(37-16-5-2-6-17-37)53-52(54-47)39-27-30-40(31-28-39)55-48-22-12-11-21-44(48)50-45-32-29-36-15-7-8-18-41(36)49(45)42-19-9-10-20-43(42)51(50)55/h1-33H
• InChIKey: OHBYMQGEOGDNNN-UHFFFAOYSA-N
• XLogP: 13.70
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.86
LogP ≤ 5	13.70
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 9-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?

The IUPAC name of 9-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene (CID 118361308) is 9-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene.

What is the SMILES notation for 9-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?

The canonical SMILES for 9-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene is c1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccc(-n5c6ccccc6c6c7ccc8ccccc8c7c7ccccc7c65)cc4)n3)cc2)cc1.

What is the InChIKey of 9-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?

The InChIKey is OHBYMQGEOGDNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33N3/c1-3-13-34(14-4-1)35-23-25-38(26-24-35)47-33-46(37-16-5-2-6-17-37)53-52(54-47)39-27-30-40(31-28-39)55-48-22-12-11-21-44(48)50-45-32-29-36-15-7-8-18-41(36)49(45)42-19-9-10-20-43(42)51(50)55/h1-33H.

What are the key properties of 9-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?

9-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene has a molecular weight of 699.86 g/mol, XLogP of 13.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene is sourced from PubChem (CID 118361308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).