23-(4,6-diphenylpyrimidin-2-yl)-5-phenyl-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene

C44H27N3 — CID 155009764

About 23-(4,6-diphenylpyrimidin-2-yl)-5-phenyl-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene

23-(4,6-diphenylpyrimidin-2-yl)-5-phenyl-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene (PubChem CID 155009764) has the molecular formula C44H27N3 and a molecular weight of 597.72 g/mol. Its IUPAC name is 23-(4,6-diphenylpyrimidin-2-yl)-5-phenyl-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene.

Molecular Properties

• Compound Name: 23-(4,6-diphenylpyrimidin-2-yl)-5-phenyl-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
• PubChem CID: 155009764
• Molecular Formula: C44H27N3
• Molecular Weight: 597.72 g/mol
• Exact Mass: 597.22
• IUPAC Name: 23-(4,6-diphenylpyrimidin-2-yl)-5-phenyl-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
• SMILES: c1ccc(-c2cc3c4c5c6c(cccc6ccc5n(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c4c2)-c2ccccc2-3)cc1
• InChI: InChI=1S/C44H27N3/c1-4-13-28(14-5-1)32-25-36-34-21-11-10-20-33(34)35-22-12-19-31-23-24-39-43(41(31)35)42(36)40(26-32)47(39)44-45-37(29-15-6-2-7-16-29)27-38(46-44)30-17-8-3-9-18-30/h1-27H
• InChIKey: AHIWFEUYZOHZQW-UHFFFAOYSA-N
• XLogP: 11.38
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.72
LogP ≤ 5	11.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 23-(4,6-diphenylpyrimidin-2-yl)-5-phenyl-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene?

The IUPAC name of 23-(4,6-diphenylpyrimidin-2-yl)-5-phenyl-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene (CID 155009764) is 23-(4,6-diphenylpyrimidin-2-yl)-5-phenyl-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene.

What is the SMILES notation for 23-(4,6-diphenylpyrimidin-2-yl)-5-phenyl-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene?

The canonical SMILES for 23-(4,6-diphenylpyrimidin-2-yl)-5-phenyl-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene is c1ccc(-c2cc3c4c5c6c(cccc6ccc5n(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c4c2)-c2ccccc2-3)cc1.

What is the InChIKey of 23-(4,6-diphenylpyrimidin-2-yl)-5-phenyl-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene?

The InChIKey is AHIWFEUYZOHZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N3/c1-4-13-28(14-5-1)32-25-36-34-21-11-10-20-33(34)35-22-12-19-31-23-24-39-43(41(31)35)42(36)40(26-32)47(39)44-45-37(29-15-6-2-7-16-29)27-38(46-44)30-17-8-3-9-18-30/h1-27H.

What are the key properties of 23-(4,6-diphenylpyrimidin-2-yl)-5-phenyl-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene?

23-(4,6-diphenylpyrimidin-2-yl)-5-phenyl-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene has a molecular weight of 597.72 g/mol, XLogP of 11.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 23-(4,6-diphenylpyrimidin-2-yl)-5-phenyl-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene is sourced from PubChem (CID 155009764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).