9-[6-phenyl-2-(3-phenylphenyl)-4H-pyrimidin-3-id-4-yl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene

C46H30N3- — CID 145280674

About 9-[6-phenyl-2-(3-phenylphenyl)-4H-pyrimidin-3-id-4-yl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene

9-[6-phenyl-2-(3-phenylphenyl)-4H-pyrimidin-3-id-4-yl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene (PubChem CID 145280674) has the molecular formula C46H30N3- and a molecular weight of 624.77 g/mol. Its IUPAC name is 9-[6-phenyl-2-(3-phenylphenyl)-4H-pyrimidin-3-id-4-yl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene.

Molecular Properties

• Compound Name: 9-[6-phenyl-2-(3-phenylphenyl)-4H-pyrimidin-3-id-4-yl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
• PubChem CID: 145280674
• Molecular Formula: C46H30N3-
• Molecular Weight: 624.77 g/mol
• Exact Mass: 624.24
• IUPAC Name: 9-[6-phenyl-2-(3-phenylphenyl)-4H-pyrimidin-3-id-4-yl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
• SMILES: C1=C(c2ccccc2)N=C(c2cccc(-c3ccccc3)c2)[N-]C1n1c2ccccc2c2c3c4ccccc4ccc3c3ccccc3c21
• InChI: InChI=1S/C46H30N3/c1-3-14-30(15-4-1)33-19-13-20-34(28-33)46-47-40(32-17-5-2-6-18-32)29-42(48-46)49-41-25-12-11-24-39(41)44-43-35-21-8-7-16-31(35)26-27-37(43)36-22-9-10-23-38(36)45(44)49/h1-29,42H/q-1
• InChIKey: WQPRLUWFJYDOTI-UHFFFAOYSA-N
• XLogP: 12.29
• TPSA: 31.39 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.77
LogP ≤ 5	12.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[6-phenyl-2-(3-phenylphenyl)-4H-pyrimidin-3-id-4-yl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?

The IUPAC name of 9-[6-phenyl-2-(3-phenylphenyl)-4H-pyrimidin-3-id-4-yl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene (CID 145280674) is 9-[6-phenyl-2-(3-phenylphenyl)-4H-pyrimidin-3-id-4-yl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene.

What is the SMILES notation for 9-[6-phenyl-2-(3-phenylphenyl)-4H-pyrimidin-3-id-4-yl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?

The canonical SMILES for 9-[6-phenyl-2-(3-phenylphenyl)-4H-pyrimidin-3-id-4-yl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene is C1=C(c2ccccc2)N=C(c2cccc(-c3ccccc3)c2)[N-]C1n1c2ccccc2c2c3c4ccccc4ccc3c3ccccc3c21.

What is the InChIKey of 9-[6-phenyl-2-(3-phenylphenyl)-4H-pyrimidin-3-id-4-yl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?

The InChIKey is WQPRLUWFJYDOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N3/c1-3-14-30(15-4-1)33-19-13-20-34(28-33)46-47-40(32-17-5-2-6-18-32)29-42(48-46)49-41-25-12-11-24-39(41)44-43-35-21-8-7-16-31(35)26-27-37(43)36-22-9-10-23-38(36)45(44)49/h1-29,42H/q-1.

What are the key properties of 9-[6-phenyl-2-(3-phenylphenyl)-4H-pyrimidin-3-id-4-yl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?

9-[6-phenyl-2-(3-phenylphenyl)-4H-pyrimidin-3-id-4-yl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene has a molecular weight of 624.77 g/mol, XLogP of 12.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[6-phenyl-2-(3-phenylphenyl)-4H-pyrimidin-3-id-4-yl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene is sourced from PubChem (CID 145280674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).