9-(2,6-diphenylpyrimidin-4-yl)-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C46H30N4 — CID 121385468

About 9-(2,6-diphenylpyrimidin-4-yl)-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

9-(2,6-diphenylpyrimidin-4-yl)-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 121385468) has the molecular formula C46H30N4 and a molecular weight of 638.77 g/mol. Its IUPAC name is 9-(2,6-diphenylpyrimidin-4-yl)-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: 9-(2,6-diphenylpyrimidin-4-yl)-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• PubChem CID: 121385468
• Molecular Formula: C46H30N4
• Molecular Weight: 638.77 g/mol
• Exact Mass: 638.25
• IUPAC Name: 9-(2,6-diphenylpyrimidin-4-yl)-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• SMILES: c1ccc(-c2ccc(-n3c4ccccc4c4c5c6ccccc6n(-c6cc(-c7ccccc7)nc(-c7ccccc7)n6)c5ccc43)cc2)cc1
• InChI: InChI=1S/C46H30N4/c1-4-14-31(15-5-1)32-24-26-35(27-25-32)49-39-22-12-10-20-36(39)44-41(49)28-29-42-45(44)37-21-11-13-23-40(37)50(42)43-30-38(33-16-6-2-7-17-33)47-46(48-43)34-18-8-3-9-19-34/h1-30H
• InChIKey: LQSYMTCMUCZQBV-UHFFFAOYSA-N
• XLogP: 11.67
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.77
LogP ≤ 5	11.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-(2,6-diphenylpyrimidin-4-yl)-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The IUPAC name of 9-(2,6-diphenylpyrimidin-4-yl)-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 121385468) is 9-(2,6-diphenylpyrimidin-4-yl)-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

What is the SMILES notation for 9-(2,6-diphenylpyrimidin-4-yl)-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The canonical SMILES for 9-(2,6-diphenylpyrimidin-4-yl)-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is c1ccc(-c2ccc(-n3c4ccccc4c4c5c6ccccc6n(-c6cc(-c7ccccc7)nc(-c7ccccc7)n6)c5ccc43)cc2)cc1.

What is the InChIKey of 9-(2,6-diphenylpyrimidin-4-yl)-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The InChIKey is LQSYMTCMUCZQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N4/c1-4-14-31(15-5-1)32-24-26-35(27-25-32)49-39-22-12-10-20-36(39)44-41(49)28-29-42-45(44)37-21-11-13-23-40(37)50(42)43-30-38(33-16-6-2-7-17-33)47-46(48-43)34-18-8-3-9-19-34/h1-30H.

What are the key properties of 9-(2,6-diphenylpyrimidin-4-yl)-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

9-(2,6-diphenylpyrimidin-4-yl)-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene has a molecular weight of 638.77 g/mol, XLogP of 11.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(2,6-diphenylpyrimidin-4-yl)-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is sourced from PubChem (CID 121385468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).