3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-20,20-dimethyl-3,11-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene

C42H30N4 — CID 138631304

About 3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-20,20-dimethyl-3,11-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene

3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-20,20-dimethyl-3,11-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene (PubChem CID 138631304) has the molecular formula C42H30N4 and a molecular weight of 590.73 g/mol. Its IUPAC name is 3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-20,20-dimethyl-3,11-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene.

Molecular Properties

• Compound Name: 3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-20,20-dimethyl-3,11-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene
• PubChem CID: 138631304
• Molecular Formula: C42H30N4
• Molecular Weight: 590.73 g/mol
• Exact Mass: 590.25
• IUPAC Name: 3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-20,20-dimethyl-3,11-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene
• SMILES: CC1(C)c2ccccc2-c2cnc3c4ccccc4n(-c4cccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3c21
• InChI: InChI=1S/C42H30N4/c1-42(2)34-22-11-9-20-31(34)33-26-43-39-32-21-10-12-23-37(32)46(40(39)38(33)42)30-19-13-18-29(24-30)36-25-35(27-14-5-3-6-15-27)44-41(45-36)28-16-7-4-8-17-28/h3-26H,1-2H3
• InChIKey: RTVVZHFNHGJTIC-UHFFFAOYSA-N
• XLogP: 10.28
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.73
LogP ≤ 5	10.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-20,20-dimethyl-3,11-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene?

The IUPAC name of 3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-20,20-dimethyl-3,11-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene (CID 138631304) is 3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-20,20-dimethyl-3,11-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene.

What is the SMILES notation for 3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-20,20-dimethyl-3,11-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene?

The canonical SMILES for 3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-20,20-dimethyl-3,11-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene is CC1(C)c2ccccc2-c2cnc3c4ccccc4n(-c4cccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3c21.

What is the InChIKey of 3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-20,20-dimethyl-3,11-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene?

The InChIKey is RTVVZHFNHGJTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30N4/c1-42(2)34-22-11-9-20-31(34)33-26-43-39-32-21-10-12-23-37(32)46(40(39)38(33)42)30-19-13-18-29(24-30)36-25-35(27-14-5-3-6-15-27)44-41(45-36)28-16-7-4-8-17-28/h3-26H,1-2H3.

What are the key properties of 3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-20,20-dimethyl-3,11-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene?

3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-20,20-dimethyl-3,11-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene has a molecular weight of 590.73 g/mol, XLogP of 10.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-20,20-dimethyl-3,11-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene is sourced from PubChem (CID 138631304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).