4-(3,5-dimethylphenyl)-16-[3-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene

C66H45N3 — CID 176758787

About 4-(3,5-dimethylphenyl)-16-[3-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene

4-(3,5-dimethylphenyl)-16-[3-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene (PubChem CID 176758787) has the molecular formula C66H45N3 and a molecular weight of 880.11 g/mol. Its IUPAC name is 4-(3,5-dimethylphenyl)-16-[3-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene.

Molecular Properties

• Compound Name: 4-(3,5-dimethylphenyl)-16-[3-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene
• PubChem CID: 176758787
• Molecular Formula: C66H45N3
• Molecular Weight: 880.11 g/mol
• Exact Mass: 879.36
• IUPAC Name: 4-(3,5-dimethylphenyl)-16-[3-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene
• SMILES: Cc1cc(C)cc(-c2ccc3c4cccc5c6ccc(-c7cccc(-c8cccc(-c9cccc(-c%10cccc(-c%11cc(-c%12ccccc%12)nc(-c%12ccccc%12)n%11)c%10)c9)c8)c7)cc6n(c3c2)c45)c1
• InChI: InChI=1S/C66H45N3/c1-42-32-43(2)34-56(33-42)54-29-31-58-60-27-13-26-59-57-30-28-53(39-63(57)69(65(59)60)64(58)40-54)51-23-11-21-49(37-51)47-19-9-18-46(35-47)48-20-10-22-50(36-48)52-24-12-25-55(38-52)62-41-61(44-14-5-3-6-15-44)67-66(68-62)45-16-7-4-8-17-45/h3-41H,1-2H3
• InChIKey: HQUSYCDBGBAMMP-UHFFFAOYSA-N
• XLogP: 17.58
• TPSA: 30.19 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.11
LogP ≤ 5	17.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylphenyl)-16-[3-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene?

The IUPAC name of 4-(3,5-dimethylphenyl)-16-[3-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene (CID 176758787) is 4-(3,5-dimethylphenyl)-16-[3-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene.

What is the SMILES notation for 4-(3,5-dimethylphenyl)-16-[3-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene?

The canonical SMILES for 4-(3,5-dimethylphenyl)-16-[3-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene is Cc1cc(C)cc(-c2ccc3c4cccc5c6ccc(-c7cccc(-c8cccc(-c9cccc(-c%10cccc(-c%11cc(-c%12ccccc%12)nc(-c%12ccccc%12)n%11)c%10)c9)c8)c7)cc6n(c3c2)c45)c1.

What is the InChIKey of 4-(3,5-dimethylphenyl)-16-[3-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene?

The InChIKey is HQUSYCDBGBAMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H45N3/c1-42-32-43(2)34-56(33-42)54-29-31-58-60-27-13-26-59-57-30-28-53(39-63(57)69(65(59)60)64(58)40-54)51-23-11-21-49(37-51)47-19-9-18-46(35-47)48-20-10-22-50(36-48)52-24-12-25-55(38-52)62-41-61(44-14-5-3-6-15-44)67-66(68-62)45-16-7-4-8-17-45/h3-41H,1-2H3.

What are the key properties of 4-(3,5-dimethylphenyl)-16-[3-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene?

4-(3,5-dimethylphenyl)-16-[3-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene has a molecular weight of 880.11 g/mol, XLogP of 17.58, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,5-dimethylphenyl)-16-[3-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene is sourced from PubChem (CID 176758787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).