25-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene

C52H33N3 — CID 126719672

About 25-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene

25-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene (PubChem CID 126719672) has the molecular formula C52H33N3 and a molecular weight of 699.86 g/mol. Its IUPAC name is 25-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene.

Molecular Properties

• Compound Name: 25-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene
• PubChem CID: 126719672
• Molecular Formula: C52H33N3
• Molecular Weight: 699.86 g/mol
• Exact Mass: 699.27
• IUPAC Name: 25-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene
• SMILES: c1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccc(-n5c6cc7ccccc7cc6c6c7ccccc7c7ccccc7c65)cc4)n3)cc2)cc1
• InChI: InChI=1S/C52H33N3/c1-3-13-34(14-4-1)35-23-25-37(26-24-35)48-33-47(36-15-5-2-6-16-36)53-52(54-48)38-27-29-41(30-28-38)55-49-32-40-18-8-7-17-39(40)31-46(49)50-44-21-11-9-19-42(44)43-20-10-12-22-45(43)51(50)55/h1-33H
• InChIKey: MNQWBZQUERMMJF-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 25-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene?

The IUPAC name of 25-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene (CID 126719672) is 25-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene.

What is the SMILES notation for 25-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene?

The canonical SMILES for 25-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene is c1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccc(-n5c6cc7ccccc7cc6c6c7ccccc7c7ccccc7c65)cc4)n3)cc2)cc1.

What is the InChIKey of 25-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene?

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

What are the key properties of 25-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene?

25-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-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 25-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene is sourced from PubChem (CID 126719672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).