3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-13,13-dimethyl-3,20-diazaoctacyclo[18.11.1.02,10.04,9.012,32.014,19.021,30.023,28]dotriaconta-1,4,6,8,10,12(32),14,16,18,21,23,25,27,29-tetradecaene

C54H38N4 — CID 121449525

About 3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-13,13-dimethyl-3,20-diazaoctacyclo[18.11.1.02,10.04,9.012,32.014,19.021,30.023,28]dotriaconta-1,4,6,8,10,12(32),14,16,18,21,23,25,27,29-tetradecaene

3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-13,13-dimethyl-3,20-diazaoctacyclo[18.11.1.02,10.04,9.012,32.014,19.021,30.023,28]dotriaconta-1,4,6,8,10,12(32),14,16,18,21,23,25,27,29-tetradecaene (PubChem CID 121449525) has the molecular formula C54H38N4 and a molecular weight of 742.93 g/mol. Its IUPAC name is 3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-13,13-dimethyl-3,20-diazaoctacyclo[18.11.1.02,10.04,9.012,32.014,19.021,30.023,28]dotriaconta-1,4,6,8,10,12(32),14,16,18,21,23,25,27,29-tetradecaene.

Molecular Properties

• Compound Name: 3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-13,13-dimethyl-3,20-diazaoctacyclo[18.11.1.02,10.04,9.012,32.014,19.021,30.023,28]dotriaconta-1,4,6,8,10,12(32),14,16,18,21,23,25,27,29-tetradecaene
• PubChem CID: 121449525
• Molecular Formula: C54H38N4
• Molecular Weight: 742.93 g/mol
• Exact Mass: 742.31
• IUPAC Name: 3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-13,13-dimethyl-3,20-diazaoctacyclo[18.11.1.02,10.04,9.012,32.014,19.021,30.023,28]dotriaconta-1,4,6,8,10,12(32),14,16,18,21,23,25,27,29-tetradecaene
• SMILES: CC1(C)c2ccccc2N2c3cc4ccccc4cc3Cc3c2c1cc1c2ccccc2n(-c2ccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc2)c31
• InChI: InChI=1S/C54H38N4/c1-54(2)44-22-12-14-24-49(44)58-50-31-38-20-10-9-19-37(38)29-39(50)30-43-51-42(32-45(54)52(43)58)41-21-11-13-23-48(41)57(51)40-27-25-36(26-28-40)53-55-46(34-15-5-3-6-16-34)33-47(56-53)35-17-7-4-8-18-35/h3-29,31-33H,30H2,1-2H3
• InChIKey: POJOIFALYINIJI-UHFFFAOYSA-N
• XLogP: 13.74
• TPSA: 33.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.93
LogP ≤ 5	13.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-13,13-dimethyl-3,20-diazaoctacyclo[18.11.1.02,10.04,9.012,32.014,19.021,30.023,28]dotriaconta-1,4,6,8,10,12(32),14,16,18,21,23,25,27,29-tetradecaene?

The IUPAC name of 3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-13,13-dimethyl-3,20-diazaoctacyclo[18.11.1.02,10.04,9.012,32.014,19.021,30.023,28]dotriaconta-1,4,6,8,10,12(32),14,16,18,21,23,25,27,29-tetradecaene (CID 121449525) is 3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-13,13-dimethyl-3,20-diazaoctacyclo[18.11.1.02,10.04,9.012,32.014,19.021,30.023,28]dotriaconta-1,4,6,8,10,12(32),14,16,18,21,23,25,27,29-tetradecaene.

What is the SMILES notation for 3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-13,13-dimethyl-3,20-diazaoctacyclo[18.11.1.02,10.04,9.012,32.014,19.021,30.023,28]dotriaconta-1,4,6,8,10,12(32),14,16,18,21,23,25,27,29-tetradecaene?

The canonical SMILES for 3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-13,13-dimethyl-3,20-diazaoctacyclo[18.11.1.02,10.04,9.012,32.014,19.021,30.023,28]dotriaconta-1,4,6,8,10,12(32),14,16,18,21,23,25,27,29-tetradecaene is CC1(C)c2ccccc2N2c3cc4ccccc4cc3Cc3c2c1cc1c2ccccc2n(-c2ccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc2)c31.

What is the InChIKey of 3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-13,13-dimethyl-3,20-diazaoctacyclo[18.11.1.02,10.04,9.012,32.014,19.021,30.023,28]dotriaconta-1,4,6,8,10,12(32),14,16,18,21,23,25,27,29-tetradecaene?

The InChIKey is POJOIFALYINIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H38N4/c1-54(2)44-22-12-14-24-49(44)58-50-31-38-20-10-9-19-37(38)29-39(50)30-43-51-42(32-45(54)52(43)58)41-21-11-13-23-48(41)57(51)40-27-25-36(26-28-40)53-55-46(34-15-5-3-6-16-34)33-47(56-53)35-17-7-4-8-18-35/h3-29,31-33H,30H2,1-2H3.

What are the key properties of 3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-13,13-dimethyl-3,20-diazaoctacyclo[18.11.1.02,10.04,9.012,32.014,19.021,30.023,28]dotriaconta-1,4,6,8,10,12(32),14,16,18,21,23,25,27,29-tetradecaene?

3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-13,13-dimethyl-3,20-diazaoctacyclo[18.11.1.02,10.04,9.012,32.014,19.021,30.023,28]dotriaconta-1,4,6,8,10,12(32),14,16,18,21,23,25,27,29-tetradecaene has a molecular weight of 742.93 g/mol, XLogP of 13.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-13,13-dimethyl-3,20-diazaoctacyclo[18.11.1.02,10.04,9.012,32.014,19.021,30.023,28]dotriaconta-1,4,6,8,10,12(32),14,16,18,21,23,25,27,29-tetradecaene is sourced from PubChem (CID 121449525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).