4-[4-(2-bromonaphthalen-1-yl)phenyl]benzonitrile;4-[4-[1-[4-(4-isocyanophenyl)phenyl]naphthalen-2-yl]phenyl]-5-methyl-2,6-diphenylpyrimidine;5-methyl-2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine

C98H74BBrN6O2 — CID 159274263

About 4-[4-(2-bromonaphthalen-1-yl)phenyl]benzonitrile;4-[4-[1-[4-(4-isocyanophenyl)phenyl]naphthalen-2-yl]phenyl]-5-methyl-2,6-diphenylpyrimidine;5-methyl-2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine

4-[4-(2-bromonaphthalen-1-yl)phenyl]benzonitrile;4-[4-[1-[4-(4-isocyanophenyl)phenyl]naphthalen-2-yl]phenyl]-5-methyl-2,6-diphenylpyrimidine;5-methyl-2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine (PubChem CID 159274263) has the molecular formula C98H74BBrN6O2 and a molecular weight of 1458.43 g/mol. Its IUPAC name is 4-[4-(2-bromonaphthalen-1-yl)phenyl]benzonitrile;4-[4-[1-[4-(4-isocyanophenyl)phenyl]naphthalen-2-yl]phenyl]-5-methyl-2,6-diphenylpyrimidine;5-methyl-2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine.

Molecular Properties

• Compound Name: 4-[4-(2-bromonaphthalen-1-yl)phenyl]benzonitrile;4-[4-[1-[4-(4-isocyanophenyl)phenyl]naphthalen-2-yl]phenyl]-5-methyl-2,6-diphenylpyrimidine;5-methyl-2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
• PubChem CID: 159274263
• Molecular Formula: C98H74BBrN6O2
• Molecular Weight: 1458.43 g/mol
• Exact Mass: 1456.51
• IUPAC Name: 4-[4-(2-bromonaphthalen-1-yl)phenyl]benzonitrile;4-[4-[1-[4-(4-isocyanophenyl)phenyl]naphthalen-2-yl]phenyl]-5-methyl-2,6-diphenylpyrimidine;5-methyl-2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
• SMILES: Cc1c(-c2ccccc2)nc(-c2ccccc2)nc1-c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.N#Cc1ccc(-c2ccc(-c3c(Br)ccc4ccccc34)cc2)cc1.[C-]#[N+]c1ccc(-c2ccc(-c3c(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)c5C)cc4)ccc4ccccc34)cc2)cc1
• InChI: InChI=1S/C46H31N3.C29H29BN2O2.C23H14BrN/c1-31-44(37-12-5-3-6-13-37)48-46(39-14-7-4-8-15-39)49-45(31)38-23-19-35(20-24-38)42-30-27-34-11-9-10-16-41(34)43(42)36-21-17-32(18-22-36)33-25-28-40(47-2)29-26-33;1-20-25(21-12-8-6-9-13-21)31-27(23-14-10-7-11-15-23)32-26(20)22-16-18-24(19-17-22)30-33-28(2,3)29(4,5)34-30;24-22-14-13-19-3-1-2-4-21(19)23(22)20-11-9-18(10-12-20)17-7-5-16(15-25)6-8-17/h3-30H,1H3;6-19H,1-5H3;1-14H
• InChIKey: KYCHMUKBDIKMKA-UHFFFAOYSA-N
• XLogP: 25.38
• TPSA: 98.17 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1458.43
LogP ≤ 5	25.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-bromonaphthalen-1-yl)phenyl]benzonitrile;4-[4-[1-[4-(4-isocyanophenyl)phenyl]naphthalen-2-yl]phenyl]-5-methyl-2,6-diphenylpyrimidine;5-methyl-2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?

The IUPAC name of 4-[4-(2-bromonaphthalen-1-yl)phenyl]benzonitrile;4-[4-[1-[4-(4-isocyanophenyl)phenyl]naphthalen-2-yl]phenyl]-5-methyl-2,6-diphenylpyrimidine;5-methyl-2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine (CID 159274263) is 4-[4-(2-bromonaphthalen-1-yl)phenyl]benzonitrile;4-[4-[1-[4-(4-isocyanophenyl)phenyl]naphthalen-2-yl]phenyl]-5-methyl-2,6-diphenylpyrimidine;5-methyl-2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine.

What is the SMILES notation for 4-[4-(2-bromonaphthalen-1-yl)phenyl]benzonitrile;4-[4-[1-[4-(4-isocyanophenyl)phenyl]naphthalen-2-yl]phenyl]-5-methyl-2,6-diphenylpyrimidine;5-methyl-2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?

The canonical SMILES for 4-[4-(2-bromonaphthalen-1-yl)phenyl]benzonitrile;4-[4-[1-[4-(4-isocyanophenyl)phenyl]naphthalen-2-yl]phenyl]-5-methyl-2,6-diphenylpyrimidine;5-methyl-2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine is Cc1c(-c2ccccc2)nc(-c2ccccc2)nc1-c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.N#Cc1ccc(-c2ccc(-c3c(Br)ccc4ccccc34)cc2)cc1.[C-]#[N+]c1ccc(-c2ccc(-c3c(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)c5C)cc4)ccc4ccccc34)cc2)cc1.

What is the InChIKey of 4-[4-(2-bromonaphthalen-1-yl)phenyl]benzonitrile;4-[4-[1-[4-(4-isocyanophenyl)phenyl]naphthalen-2-yl]phenyl]-5-methyl-2,6-diphenylpyrimidine;5-methyl-2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?

The InChIKey is KYCHMUKBDIKMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31N3.C29H29BN2O2.C23H14BrN/c1-31-44(37-12-5-3-6-13-37)48-46(39-14-7-4-8-15-39)49-45(31)38-23-19-35(20-24-38)42-30-27-34-11-9-10-16-41(34)43(42)36-21-17-32(18-22-36)33-25-28-40(47-2)29-26-33;1-20-25(21-12-8-6-9-13-21)31-27(23-14-10-7-11-15-23)32-26(20)22-16-18-24(19-17-22)30-33-28(2,3)29(4,5)34-30;24-22-14-13-19-3-1-2-4-21(19)23(22)20-11-9-18(10-12-20)17-7-5-16(15-25)6-8-17/h3-30H,1H3;6-19H,1-5H3;1-14H.

What are the key properties of 4-[4-(2-bromonaphthalen-1-yl)phenyl]benzonitrile;4-[4-[1-[4-(4-isocyanophenyl)phenyl]naphthalen-2-yl]phenyl]-5-methyl-2,6-diphenylpyrimidine;5-methyl-2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?

4-[4-(2-bromonaphthalen-1-yl)phenyl]benzonitrile;4-[4-[1-[4-(4-isocyanophenyl)phenyl]naphthalen-2-yl]phenyl]-5-methyl-2,6-diphenylpyrimidine;5-methyl-2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine has a molecular weight of 1458.43 g/mol, XLogP of 25.38, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2-bromonaphthalen-1-yl)phenyl]benzonitrile;4-[4-[1-[4-(4-isocyanophenyl)phenyl]naphthalen-2-yl]phenyl]-5-methyl-2,6-diphenylpyrimidine;5-methyl-2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine is sourced from PubChem (CID 159274263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).