5-(4,6-diphenylpyrimidin-2-yl)-15,15-dimethyl-1,5-diazaoctacyclo[14.14.1.02,14.04,12.06,11.017,22.024,31.025,30]hentriaconta-2(14),3,6,8,10,12,16(31),17,19,21,23,25,27,29-tetradecaene

C47H32N4 — CID 121442646

About 5-(4,6-diphenylpyrimidin-2-yl)-15,15-dimethyl-1,5-diazaoctacyclo[14.14.1.02,14.04,12.06,11.017,22.024,31.025,30]hentriaconta-2(14),3,6,8,10,12,16(31),17,19,21,23,25,27,29-tetradecaene

5-(4,6-diphenylpyrimidin-2-yl)-15,15-dimethyl-1,5-diazaoctacyclo[14.14.1.02,14.04,12.06,11.017,22.024,31.025,30]hentriaconta-2(14),3,6,8,10,12,16(31),17,19,21,23,25,27,29-tetradecaene (PubChem CID 121442646) 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[14.14.1.02,14.04,12.06,11.017,22.024,31.025,30]hentriaconta-2(14),3,6,8,10,12,16(31),17,19,21,23,25,27,29-tetradecaene.

Molecular Properties

• Compound Name: 5-(4,6-diphenylpyrimidin-2-yl)-15,15-dimethyl-1,5-diazaoctacyclo[14.14.1.02,14.04,12.06,11.017,22.024,31.025,30]hentriaconta-2(14),3,6,8,10,12,16(31),17,19,21,23,25,27,29-tetradecaene
• PubChem CID: 121442646
• 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[14.14.1.02,14.04,12.06,11.017,22.024,31.025,30]hentriaconta-2(14),3,6,8,10,12,16(31),17,19,21,23,25,27,29-tetradecaene
• SMILES: CC1(C)c2cc3c4ccccc4n(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3cc2-n2c3ccccc3c3cc4ccccc4c1c32
• InChI: InChI=1S/C47H32N4/c1-47(2)37-26-35-33-21-11-14-24-41(33)51(46-48-38(29-15-5-3-6-16-29)27-39(49-46)30-17-7-4-8-18-30)42(35)28-43(37)50-40-23-13-12-22-34(40)36-25-31-19-9-10-20-32(31)44(47)45(36)50/h3-28H,1-2H3
• InChIKey: NSABNCMTMUYOGT-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[14.14.1.02,14.04,12.06,11.017,22.024,31.025,30]hentriaconta-2(14),3,6,8,10,12,16(31),17,19,21,23,25,27,29-tetradecaene?

The IUPAC name of 5-(4,6-diphenylpyrimidin-2-yl)-15,15-dimethyl-1,5-diazaoctacyclo[14.14.1.02,14.04,12.06,11.017,22.024,31.025,30]hentriaconta-2(14),3,6,8,10,12,16(31),17,19,21,23,25,27,29-tetradecaene (CID 121442646) is 5-(4,6-diphenylpyrimidin-2-yl)-15,15-dimethyl-1,5-diazaoctacyclo[14.14.1.02,14.04,12.06,11.017,22.024,31.025,30]hentriaconta-2(14),3,6,8,10,12,16(31),17,19,21,23,25,27,29-tetradecaene.

What is the SMILES notation for 5-(4,6-diphenylpyrimidin-2-yl)-15,15-dimethyl-1,5-diazaoctacyclo[14.14.1.02,14.04,12.06,11.017,22.024,31.025,30]hentriaconta-2(14),3,6,8,10,12,16(31),17,19,21,23,25,27,29-tetradecaene?

The canonical SMILES for 5-(4,6-diphenylpyrimidin-2-yl)-15,15-dimethyl-1,5-diazaoctacyclo[14.14.1.02,14.04,12.06,11.017,22.024,31.025,30]hentriaconta-2(14),3,6,8,10,12,16(31),17,19,21,23,25,27,29-tetradecaene is CC1(C)c2cc3c4ccccc4n(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3cc2-n2c3ccccc3c3cc4ccccc4c1c32.

What is the InChIKey of 5-(4,6-diphenylpyrimidin-2-yl)-15,15-dimethyl-1,5-diazaoctacyclo[14.14.1.02,14.04,12.06,11.017,22.024,31.025,30]hentriaconta-2(14),3,6,8,10,12,16(31),17,19,21,23,25,27,29-tetradecaene?

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

What are the key properties of 5-(4,6-diphenylpyrimidin-2-yl)-15,15-dimethyl-1,5-diazaoctacyclo[14.14.1.02,14.04,12.06,11.017,22.024,31.025,30]hentriaconta-2(14),3,6,8,10,12,16(31),17,19,21,23,25,27,29-tetradecaene?

5-(4,6-diphenylpyrimidin-2-yl)-15,15-dimethyl-1,5-diazaoctacyclo[14.14.1.02,14.04,12.06,11.017,22.024,31.025,30]hentriaconta-2(14),3,6,8,10,12,16(31),17,19,21,23,25,27,29-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[14.14.1.02,14.04,12.06,11.017,22.024,31.025,30]hentriaconta-2(14),3,6,8,10,12,16(31),17,19,21,23,25,27,29-tetradecaene is sourced from PubChem (CID 121442646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).