2-chloro-4,6-diphenylpyrimidine;32,32-dimethyl-29-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-25,29-diazaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.022,30.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(30),23(28),24,26-pentadecaene;29-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-32,32-dimethyl-25,29-diazaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.022,30.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(30),23(28),24,26-pentadecaene

C114H84BClN8O2 — CID 159156650

About 2-chloro-4,6-diphenylpyrimidine;32,32-dimethyl-29-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-25,29-diazaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.022,30.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(30),23(28),24,26-pentadecaene;29-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-32,32-dimethyl-25,29-diazaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.022,30.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(30),23(28),24,26-pentadecaene

2-chloro-4,6-diphenylpyrimidine;32,32-dimethyl-29-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-25,29-diazaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.022,30.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(30),23(28),24,26-pentadecaene;29-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-32,32-dimethyl-25,29-diazaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.022,30.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(30),23(28),24,26-pentadecaene (PubChem CID 159156650) has the molecular formula C114H84BClN8O2 and a molecular weight of 1644.24 g/mol. Its IUPAC name is 2-chloro-4,6-diphenylpyrimidine;32,32-dimethyl-29-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-25,29-diazaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.022,30.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(30),23(28),24,26-pentadecaene;29-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-32,32-dimethyl-25,29-diazaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.022,30.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(30),23(28),24,26-pentadecaene.

Molecular Properties

• Compound Name: 2-chloro-4,6-diphenylpyrimidine;32,32-dimethyl-29-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-25,29-diazaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.022,30.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(30),23(28),24,26-pentadecaene;29-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-32,32-dimethyl-25,29-diazaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.022,30.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(30),23(28),24,26-pentadecaene
• PubChem CID: 159156650
• Molecular Formula: C114H84BClN8O2
• Molecular Weight: 1644.24 g/mol
• Exact Mass: 1642.65
• IUPAC Name: 2-chloro-4,6-diphenylpyrimidine;32,32-dimethyl-29-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-25,29-diazaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.022,30.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(30),23(28),24,26-pentadecaene;29-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-32,32-dimethyl-25,29-diazaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.022,30.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(30),23(28),24,26-pentadecaene
• SMILES: CC1(C)c2cc3c4ccccc4c4ccccc4c3cc2-c2ccc3c4cnccc4n(-c4cccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c4)c3c21.CC1(C)c2cc3c4ccccc4c4ccccc4c3cc2-c2ccc3c4cnccc4n(-c4cccc(B5OC(C)(C)C(C)(C)O5)c4)c3c21.Clc1nc(-c2ccccc2)cc(-c2ccccc2)n1
• InChI: InChI=1S/C54H36N4.C44H37BN2O2.C16H11ClN2/c1-54(2)47-30-44-40-23-12-10-21-38(40)37-20-9-11-22-39(37)43(44)29-45(47)41-24-25-42-46-32-55-27-26-50(46)58(52(42)51(41)54)36-19-13-18-35(28-36)53-56-48(33-14-5-3-6-15-33)31-49(57-53)34-16-7-4-8-17-34;1-42(2)38-24-35-31-17-10-8-15-29(31)28-14-7-9-16-30(28)34(35)23-36(38)32-18-19-33-37-25-46-21-20-39(37)47(41(33)40(32)42)27-13-11-12-26(22-27)45-48-43(3,4)44(5,6)49-45;17-16-18-14(12-7-3-1-4-8-12)11-15(19-16)13-9-5-2-6-10-13/h3-32H,1-2H3;7-25H,1-6H3;1-11H
• InChIKey: KJYZOMGCOCSATQ-UHFFFAOYSA-N
• XLogP: 28.44
• TPSA: 105.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1644.24
LogP ≤ 5	28.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,6-diphenylpyrimidine;32,32-dimethyl-29-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-25,29-diazaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.022,30.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(30),23(28),24,26-pentadecaene;29-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-32,32-dimethyl-25,29-diazaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.022,30.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(30),23(28),24,26-pentadecaene?

The IUPAC name of 2-chloro-4,6-diphenylpyrimidine;32,32-dimethyl-29-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-25,29-diazaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.022,30.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(30),23(28),24,26-pentadecaene;29-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-32,32-dimethyl-25,29-diazaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.022,30.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(30),23(28),24,26-pentadecaene (CID 159156650) is 2-chloro-4,6-diphenylpyrimidine;32,32-dimethyl-29-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-25,29-diazaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.022,30.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(30),23(28),24,26-pentadecaene;29-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-32,32-dimethyl-25,29-diazaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.022,30.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(30),23(28),24,26-pentadecaene.

What is the SMILES notation for 2-chloro-4,6-diphenylpyrimidine;32,32-dimethyl-29-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-25,29-diazaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.022,30.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(30),23(28),24,26-pentadecaene;29-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-32,32-dimethyl-25,29-diazaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.022,30.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(30),23(28),24,26-pentadecaene?

The canonical SMILES for 2-chloro-4,6-diphenylpyrimidine;32,32-dimethyl-29-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-25,29-diazaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.022,30.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(30),23(28),24,26-pentadecaene;29-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-32,32-dimethyl-25,29-diazaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.022,30.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(30),23(28),24,26-pentadecaene is CC1(C)c2cc3c4ccccc4c4ccccc4c3cc2-c2ccc3c4cnccc4n(-c4cccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c4)c3c21.CC1(C)c2cc3c4ccccc4c4ccccc4c3cc2-c2ccc3c4cnccc4n(-c4cccc(B5OC(C)(C)C(C)(C)O5)c4)c3c21.Clc1nc(-c2ccccc2)cc(-c2ccccc2)n1.

What is the InChIKey of 2-chloro-4,6-diphenylpyrimidine;32,32-dimethyl-29-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-25,29-diazaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.022,30.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(30),23(28),24,26-pentadecaene;29-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-32,32-dimethyl-25,29-diazaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.022,30.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(30),23(28),24,26-pentadecaene?

The InChIKey is KJYZOMGCOCSATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N4.C44H37BN2O2.C16H11ClN2/c1-54(2)47-30-44-40-23-12-10-21-38(40)37-20-9-11-22-39(37)43(44)29-45(47)41-24-25-42-46-32-55-27-26-50(46)58(52(42)51(41)54)36-19-13-18-35(28-36)53-56-48(33-14-5-3-6-15-33)31-49(57-53)34-16-7-4-8-17-34;1-42(2)38-24-35-31-17-10-8-15-29(31)28-14-7-9-16-30(28)34(35)23-36(38)32-18-19-33-37-25-46-21-20-39(37)47(41(33)40(32)42)27-13-11-12-26(22-27)45-48-43(3,4)44(5,6)49-45;17-16-18-14(12-7-3-1-4-8-12)11-15(19-16)13-9-5-2-6-10-13/h3-32H,1-2H3;7-25H,1-6H3;1-11H.

What are the key properties of 2-chloro-4,6-diphenylpyrimidine;32,32-dimethyl-29-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-25,29-diazaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.022,30.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(30),23(28),24,26-pentadecaene;29-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-32,32-dimethyl-25,29-diazaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.022,30.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(30),23(28),24,26-pentadecaene?

2-chloro-4,6-diphenylpyrimidine;32,32-dimethyl-29-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-25,29-diazaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.022,30.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(30),23(28),24,26-pentadecaene;29-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-32,32-dimethyl-25,29-diazaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.022,30.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(30),23(28),24,26-pentadecaene has a molecular weight of 1644.24 g/mol, XLogP of 28.44, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4,6-diphenylpyrimidine;32,32-dimethyl-29-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-25,29-diazaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.022,30.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(30),23(28),24,26-pentadecaene;29-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-32,32-dimethyl-25,29-diazaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.022,30.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(30),23(28),24,26-pentadecaene is sourced from PubChem (CID 159156650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).