15-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene

C41H26N4 — CID 139516414

About 15-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene

15-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene (PubChem CID 139516414) has the molecular formula C41H26N4 and a molecular weight of 574.69 g/mol. Its IUPAC name is 15-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene.

Molecular Properties

• Compound Name: 15-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
• PubChem CID: 139516414
• Molecular Formula: C41H26N4
• Molecular Weight: 574.69 g/mol
• Exact Mass: 574.22
• IUPAC Name: 15-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4nc5cccc6c5n4-c4ccccc4-c4ccccc4-6)cc3)n2)cc1
• InChI: InChI=1S/C41H26N4/c1-3-12-27(13-4-1)36-26-37(28-14-5-2-6-15-28)43-40(42-36)29-22-24-30(25-23-29)41-44-35-20-11-19-34-32-17-8-7-16-31(32)33-18-9-10-21-38(33)45(41)39(34)35/h1-26H
• InChIKey: IVIHXZMYFFPYRH-UHFFFAOYSA-N
• XLogP: 10.13
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.69
LogP ≤ 5	10.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 15-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?

The IUPAC name of 15-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene (CID 139516414) is 15-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene.

What is the SMILES notation for 15-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?

The canonical SMILES for 15-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4nc5cccc6c5n4-c4ccccc4-c4ccccc4-6)cc3)n2)cc1.

What is the InChIKey of 15-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?

The InChIKey is IVIHXZMYFFPYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26N4/c1-3-12-27(13-4-1)36-26-37(28-14-5-2-6-15-28)43-40(42-36)29-22-24-30(25-23-29)41-44-35-20-11-19-34-32-17-8-7-16-31(32)33-18-9-10-21-38(33)45(41)39(34)35/h1-26H.

What are the key properties of 15-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?

15-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene has a molecular weight of 574.69 g/mol, XLogP of 10.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene is sourced from PubChem (CID 139516414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).