4-(4-bromophenyl)-2,6-diphenylpyrimidine;16,16-dimethyl-12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene;12-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-16,16-dimethyl-12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene

C94H67BrN6 — CID 163634761

About 4-(4-bromophenyl)-2,6-diphenylpyrimidine;16,16-dimethyl-12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene;12-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-16,16-dimethyl-12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene

4-(4-bromophenyl)-2,6-diphenylpyrimidine;16,16-dimethyl-12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene;12-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-16,16-dimethyl-12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene (PubChem CID 163634761) has the molecular formula C94H67BrN6 and a molecular weight of 1360.52 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2,6-diphenylpyrimidine;16,16-dimethyl-12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene;12-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-16,16-dimethyl-12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene.

Molecular Properties

• Compound Name: 4-(4-bromophenyl)-2,6-diphenylpyrimidine;16,16-dimethyl-12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene;12-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-16,16-dimethyl-12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene
• PubChem CID: 163634761
• Molecular Formula: C94H67BrN6
• Molecular Weight: 1360.52 g/mol
• Exact Mass: 1358.46
• IUPAC Name: 4-(4-bromophenyl)-2,6-diphenylpyrimidine;16,16-dimethyl-12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene;12-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-16,16-dimethyl-12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene
• SMILES: Brc1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1.CC1(C)c2ccccc2-c2cc3c(cc21)[nH]c1ccc2ccccc2c13.CC1(C)c2ccccc2-c2cc3c4c5ccccc5ccc4n(-c4ccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)c3cc21
• InChI: InChI=1S/C47H33N3.C25H19N.C22H15BrN2/c1-47(2)39-20-12-11-19-36(39)37-27-38-44(28-40(37)47)50(43-26-23-30-13-9-10-18-35(30)45(38)43)34-24-21-32(22-25-34)42-29-41(31-14-5-3-6-15-31)48-46(49-42)33-16-7-4-8-17-33;1-25(2)20-10-6-5-9-17(20)18-13-19-23(14-21(18)25)26-22-12-11-15-7-3-4-8-16(15)24(19)22;23-19-13-11-17(12-14-19)21-15-20(16-7-3-1-4-8-16)24-22(25-21)18-9-5-2-6-10-18/h3-29H,1-2H3;3-14,26H,1-2H3;1-15H
• InChIKey: HZDGKBJCKADTFC-UHFFFAOYSA-N
• XLogP: 25.05
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1360.52
LogP ≤ 5	25.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2,6-diphenylpyrimidine;16,16-dimethyl-12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene;12-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-16,16-dimethyl-12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene?

The IUPAC name of 4-(4-bromophenyl)-2,6-diphenylpyrimidine;16,16-dimethyl-12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene;12-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-16,16-dimethyl-12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene (CID 163634761) is 4-(4-bromophenyl)-2,6-diphenylpyrimidine;16,16-dimethyl-12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene;12-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-16,16-dimethyl-12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene.

What is the SMILES notation for 4-(4-bromophenyl)-2,6-diphenylpyrimidine;16,16-dimethyl-12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene;12-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-16,16-dimethyl-12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene?

The canonical SMILES for 4-(4-bromophenyl)-2,6-diphenylpyrimidine;16,16-dimethyl-12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene;12-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-16,16-dimethyl-12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene is Brc1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1.CC1(C)c2ccccc2-c2cc3c(cc21)[nH]c1ccc2ccccc2c13.CC1(C)c2ccccc2-c2cc3c4c5ccccc5ccc4n(-c4ccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)c3cc21.

What is the InChIKey of 4-(4-bromophenyl)-2,6-diphenylpyrimidine;16,16-dimethyl-12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene;12-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-16,16-dimethyl-12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene?

The InChIKey is HZDGKBJCKADTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H33N3.C25H19N.C22H15BrN2/c1-47(2)39-20-12-11-19-36(39)37-27-38-44(28-40(37)47)50(43-26-23-30-13-9-10-18-35(30)45(38)43)34-24-21-32(22-25-34)42-29-41(31-14-5-3-6-15-31)48-46(49-42)33-16-7-4-8-17-33;1-25(2)20-10-6-5-9-17(20)18-13-19-23(14-21(18)25)26-22-12-11-15-7-3-4-8-16(15)24(19)22;23-19-13-11-17(12-14-19)21-15-20(16-7-3-1-4-8-16)24-22(25-21)18-9-5-2-6-10-18/h3-29H,1-2H3;3-14,26H,1-2H3;1-15H.

What are the key properties of 4-(4-bromophenyl)-2,6-diphenylpyrimidine;16,16-dimethyl-12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene;12-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-16,16-dimethyl-12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene?

4-(4-bromophenyl)-2,6-diphenylpyrimidine;16,16-dimethyl-12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene;12-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-16,16-dimethyl-12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene has a molecular weight of 1360.52 g/mol, XLogP of 25.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-bromophenyl)-2,6-diphenylpyrimidine;16,16-dimethyl-12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene;12-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-16,16-dimethyl-12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene is sourced from PubChem (CID 163634761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).