5-(4,6-diphenylpyrimidin-2-yl)-15,15-dimethyl-1,5-diazaoctacyclo[14.14.1.02,14.04,12.06,11.020,31.021,30.022,27]hentriaconta-2(14),3,6,8,10,12,16,18,20(31),21(30),22,24,26,28-tetradecaene

C47H32N4 — CID 121442649

About 5-(4,6-diphenylpyrimidin-2-yl)-15,15-dimethyl-1,5-diazaoctacyclo[14.14.1.02,14.04,12.06,11.020,31.021,30.022,27]hentriaconta-2(14),3,6,8,10,12,16,18,20(31),21(30),22,24,26,28-tetradecaene

5-(4,6-diphenylpyrimidin-2-yl)-15,15-dimethyl-1,5-diazaoctacyclo[14.14.1.02,14.04,12.06,11.020,31.021,30.022,27]hentriaconta-2(14),3,6,8,10,12,16,18,20(31),21(30),22,24,26,28-tetradecaene (PubChem CID 121442649) has the molecular formula C47H32N4 and a molecular weight of 652.80 g/mol. Its IUPAC name is 5-(4,6-diphenylpyrimidin-2-yl)-15,15-dimethyl-1,5-diazaoctacyclo[14.14.1.02,14.04,12.06,11.020,31.021,30.022,27]hentriaconta-2(14),3,6,8,10,12,16,18,20(31),21(30),22,24,26,28-tetradecaene.

Molecular Properties

• Compound Name: 5-(4,6-diphenylpyrimidin-2-yl)-15,15-dimethyl-1,5-diazaoctacyclo[14.14.1.02,14.04,12.06,11.020,31.021,30.022,27]hentriaconta-2(14),3,6,8,10,12,16,18,20(31),21(30),22,24,26,28-tetradecaene
• PubChem CID: 121442649
• Molecular Formula: C47H32N4
• Molecular Weight: 652.80 g/mol
• Exact Mass: 652.26
• IUPAC Name: 5-(4,6-diphenylpyrimidin-2-yl)-15,15-dimethyl-1,5-diazaoctacyclo[14.14.1.02,14.04,12.06,11.020,31.021,30.022,27]hentriaconta-2(14),3,6,8,10,12,16,18,20(31),21(30),22,24,26,28-tetradecaene
• SMILES: CC1(C)c2cc3c4ccccc4n(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3cc2-n2c3ccc4ccccc4c3c3cccc1c32
• InChI: InChI=1S/C47H32N4/c1-47(2)36-22-13-21-34-44-32-19-10-9-14-29(32)24-25-41(44)50(45(34)36)43-28-42-35(26-37(43)47)33-20-11-12-23-40(33)51(42)46-48-38(30-15-5-3-6-16-30)27-39(49-46)31-17-7-4-8-18-31/h3-28H,1-2H3
• InChIKey: DIDKPDMQHIIRBW-UHFFFAOYSA-N
• XLogP: 11.80
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.80
LogP ≤ 5	11.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-(4,6-diphenylpyrimidin-2-yl)-15,15-dimethyl-1,5-diazaoctacyclo[14.14.1.02,14.04,12.06,11.020,31.021,30.022,27]hentriaconta-2(14),3,6,8,10,12,16,18,20(31),21(30),22,24,26,28-tetradecaene?

The IUPAC name of 5-(4,6-diphenylpyrimidin-2-yl)-15,15-dimethyl-1,5-diazaoctacyclo[14.14.1.02,14.04,12.06,11.020,31.021,30.022,27]hentriaconta-2(14),3,6,8,10,12,16,18,20(31),21(30),22,24,26,28-tetradecaene (CID 121442649) is 5-(4,6-diphenylpyrimidin-2-yl)-15,15-dimethyl-1,5-diazaoctacyclo[14.14.1.02,14.04,12.06,11.020,31.021,30.022,27]hentriaconta-2(14),3,6,8,10,12,16,18,20(31),21(30),22,24,26,28-tetradecaene.

What is the SMILES notation for 5-(4,6-diphenylpyrimidin-2-yl)-15,15-dimethyl-1,5-diazaoctacyclo[14.14.1.02,14.04,12.06,11.020,31.021,30.022,27]hentriaconta-2(14),3,6,8,10,12,16,18,20(31),21(30),22,24,26,28-tetradecaene?

The canonical SMILES for 5-(4,6-diphenylpyrimidin-2-yl)-15,15-dimethyl-1,5-diazaoctacyclo[14.14.1.02,14.04,12.06,11.020,31.021,30.022,27]hentriaconta-2(14),3,6,8,10,12,16,18,20(31),21(30),22,24,26,28-tetradecaene is CC1(C)c2cc3c4ccccc4n(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3cc2-n2c3ccc4ccccc4c3c3cccc1c32.

What is the InChIKey of 5-(4,6-diphenylpyrimidin-2-yl)-15,15-dimethyl-1,5-diazaoctacyclo[14.14.1.02,14.04,12.06,11.020,31.021,30.022,27]hentriaconta-2(14),3,6,8,10,12,16,18,20(31),21(30),22,24,26,28-tetradecaene?

The InChIKey is DIDKPDMQHIIRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32N4/c1-47(2)36-22-13-21-34-44-32-19-10-9-14-29(32)24-25-41(44)50(45(34)36)43-28-42-35(26-37(43)47)33-20-11-12-23-40(33)51(42)46-48-38(30-15-5-3-6-16-30)27-39(49-46)31-17-7-4-8-18-31/h3-28H,1-2H3.

What are the key properties of 5-(4,6-diphenylpyrimidin-2-yl)-15,15-dimethyl-1,5-diazaoctacyclo[14.14.1.02,14.04,12.06,11.020,31.021,30.022,27]hentriaconta-2(14),3,6,8,10,12,16,18,20(31),21(30),22,24,26,28-tetradecaene?

5-(4,6-diphenylpyrimidin-2-yl)-15,15-dimethyl-1,5-diazaoctacyclo[14.14.1.02,14.04,12.06,11.020,31.021,30.022,27]hentriaconta-2(14),3,6,8,10,12,16,18,20(31),21(30),22,24,26,28-tetradecaene has a molecular weight of 652.80 g/mol, XLogP of 11.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4,6-diphenylpyrimidin-2-yl)-15,15-dimethyl-1,5-diazaoctacyclo[14.14.1.02,14.04,12.06,11.020,31.021,30.022,27]hentriaconta-2(14),3,6,8,10,12,16,18,20(31),21(30),22,24,26,28-tetradecaene is sourced from PubChem (CID 121442649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).