3-[2-[3-(14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenylpyrimidin-4-yl]benzonitrile;3-[4-[3-(14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;[3-[4-[3-(14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-triphenylsilane

C177H115N13Si — CID 158320798

About 3-[2-[3-(14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenylpyrimidin-4-yl]benzonitrile;3-[4-[3-(14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;[3-[4-[3-(14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-triphenylsilane

3-[2-[3-(14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenylpyrimidin-4-yl]benzonitrile;3-[4-[3-(14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;[3-[4-[3-(14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-triphenylsilane (PubChem CID 158320798) has the molecular formula C177H115N13Si and a molecular weight of 2452.04 g/mol. Its IUPAC name is 3-[2-[3-(14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenylpyrimidin-4-yl]benzonitrile;3-[4-[3-(14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;[3-[4-[3-(14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-triphenylsilane.

Molecular Properties

• Compound Name: 3-[2-[3-(14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenylpyrimidin-4-yl]benzonitrile;3-[4-[3-(14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;[3-[4-[3-(14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-triphenylsilane
• PubChem CID: 158320798
• Molecular Formula: C177H115N13Si
• Molecular Weight: 2452.04 g/mol
• Exact Mass: 2449.92
• IUPAC Name: 3-[2-[3-(14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenylpyrimidin-4-yl]benzonitrile;3-[4-[3-(14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;[3-[4-[3-(14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-triphenylsilane
• SMILES: N#Cc1cccc(-c2cc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5c6c(ccc54)C(c4ccccc4)(c4ccccc4)c4ccccc4-6)c3)n2)c1.N#Cc1cccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5c6c(ccc54)C(c4ccccc4)(c4ccccc4)c4ccccc4-6)c3)n2)c1.c1ccc(-c2nc(-c3cccc(-n4c5ccccc5c5c6c(ccc54)C(c4ccccc4)(c4ccccc4)c4ccccc4-6)c3)nc(-c3cccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)c3)n2)cc1
• InChI: InChI=1S/C70H48N4Si.C54H34N4.C53H33N5/c1-7-25-49(26-8-1)67-71-68(73-69(72-67)51-28-24-40-58(48-51)75(55-34-13-4-14-35-55,56-36-15-5-16-37-56)57-38-17-6-18-39-57)50-27-23-33-54(47-50)74-63-44-22-20-42-60(63)66-64(74)46-45-62-65(66)59-41-19-21-43-61(59)70(62,52-29-9-2-10-30-52)53-31-11-3-12-32-53;55-35-36-16-14-19-38(32-36)48-34-47(37-17-4-1-5-18-37)56-53(57-48)39-20-15-25-42(33-39)58-49-29-13-11-27-44(49)52-50(58)31-30-46-51(52)43-26-10-12-28-45(43)54(46,40-21-6-2-7-22-40)41-23-8-3-9-24-41;54-34-35-16-14-19-37(32-35)51-55-50(36-17-4-1-5-18-36)56-52(57-51)38-20-15-25-41(33-38)58-46-29-13-11-27-43(46)49-47(58)31-30-45-48(49)42-26-10-12-28-44(42)53(45,39-21-6-2-7-22-39)40-23-8-3-9-24-40/h1-48H;1-34H;1-33H
• InChIKey: GOVAMPXQSFAGGV-UHFFFAOYSA-N
• XLogP: 38.72
• TPSA: 165.49 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2452.04
LogP ≤ 5	38.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenylpyrimidin-4-yl]benzonitrile;3-[4-[3-(14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;[3-[4-[3-(14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-triphenylsilane?

The IUPAC name of 3-[2-[3-(14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenylpyrimidin-4-yl]benzonitrile;3-[4-[3-(14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;[3-[4-[3-(14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-triphenylsilane (CID 158320798) is 3-[2-[3-(14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenylpyrimidin-4-yl]benzonitrile;3-[4-[3-(14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;[3-[4-[3-(14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-triphenylsilane.

What is the SMILES notation for 3-[2-[3-(14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenylpyrimidin-4-yl]benzonitrile;3-[4-[3-(14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;[3-[4-[3-(14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-triphenylsilane?

The canonical SMILES for 3-[2-[3-(14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenylpyrimidin-4-yl]benzonitrile;3-[4-[3-(14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;[3-[4-[3-(14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-triphenylsilane is N#Cc1cccc(-c2cc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5c6c(ccc54)C(c4ccccc4)(c4ccccc4)c4ccccc4-6)c3)n2)c1.N#Cc1cccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5c6c(ccc54)C(c4ccccc4)(c4ccccc4)c4ccccc4-6)c3)n2)c1.c1ccc(-c2nc(-c3cccc(-n4c5ccccc5c5c6c(ccc54)C(c4ccccc4)(c4ccccc4)c4ccccc4-6)c3)nc(-c3cccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)c3)n2)cc1.

What is the InChIKey of 3-[2-[3-(14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenylpyrimidin-4-yl]benzonitrile;3-[4-[3-(14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;[3-[4-[3-(14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-triphenylsilane?

The InChIKey is GOVAMPXQSFAGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H48N4Si.C54H34N4.C53H33N5/c1-7-25-49(26-8-1)67-71-68(73-69(72-67)51-28-24-40-58(48-51)75(55-34-13-4-14-35-55,56-36-15-5-16-37-56)57-38-17-6-18-39-57)50-27-23-33-54(47-50)74-63-44-22-20-42-60(63)66-64(74)46-45-62-65(66)59-41-19-21-43-61(59)70(62,52-29-9-2-10-30-52)53-31-11-3-12-32-53;55-35-36-16-14-19-38(32-36)48-34-47(37-17-4-1-5-18-37)56-53(57-48)39-20-15-25-42(33-39)58-49-29-13-11-27-44(49)52-50(58)31-30-46-51(52)43-26-10-12-28-45(43)54(46,40-21-6-2-7-22-40)41-23-8-3-9-24-41;54-34-35-16-14-19-37(32-35)51-55-50(36-17-4-1-5-18-36)56-52(57-51)38-20-15-25-41(33-38)58-46-29-13-11-27-43(46)49-47(58)31-30-45-48(49)42-26-10-12-28-44(42)53(45,39-21-6-2-7-22-39)40-23-8-3-9-24-40/h1-48H;1-34H;1-33H.

What are the key properties of 3-[2-[3-(14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenylpyrimidin-4-yl]benzonitrile;3-[4-[3-(14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;[3-[4-[3-(14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-triphenylsilane?

3-[2-[3-(14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenylpyrimidin-4-yl]benzonitrile;3-[4-[3-(14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;[3-[4-[3-(14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-triphenylsilane has a molecular weight of 2452.04 g/mol, XLogP of 38.72, 22 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-(14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenylpyrimidin-4-yl]benzonitrile;3-[4-[3-(14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;[3-[4-[3-(14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-triphenylsilane is sourced from PubChem (CID 158320798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).