16-[2,6-bis(3,5-diphenylphenyl)pyrimidin-4-yl]-4,28-bis(4-tert-butylphenyl)-8,10,22,24-tetraphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14,16,18(31),20,22,24,26(32),27,29-pentadecaene

C114H83BN4 — CID 169048051

About 16-[2,6-bis(3,5-diphenylphenyl)pyrimidin-4-yl]-4,28-bis(4-tert-butylphenyl)-8,10,22,24-tetraphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14,16,18(31),20,22,24,26(32),27,29-pentadecaene

16-[2,6-bis(3,5-diphenylphenyl)pyrimidin-4-yl]-4,28-bis(4-tert-butylphenyl)-8,10,22,24-tetraphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14,16,18(31),20,22,24,26(32),27,29-pentadecaene (PubChem CID 169048051) has the molecular formula C114H83BN4 and a molecular weight of 1519.76 g/mol. Its IUPAC name is 16-[2,6-bis(3,5-diphenylphenyl)pyrimidin-4-yl]-4,28-bis(4-tert-butylphenyl)-8,10,22,24-tetraphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14,16,18(31),20,22,24,26(32),27,29-pentadecaene.

Molecular Properties

• Compound Name: 16-[2,6-bis(3,5-diphenylphenyl)pyrimidin-4-yl]-4,28-bis(4-tert-butylphenyl)-8,10,22,24-tetraphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14,16,18(31),20,22,24,26(32),27,29-pentadecaene
• PubChem CID: 169048051
• Molecular Formula: C114H83BN4
• Molecular Weight: 1519.76 g/mol
• Exact Mass: 1518.67
• IUPAC Name: 16-[2,6-bis(3,5-diphenylphenyl)pyrimidin-4-yl]-4,28-bis(4-tert-butylphenyl)-8,10,22,24-tetraphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14,16,18(31),20,22,24,26(32),27,29-pentadecaene
• SMILES: CC(C)(C)c1ccc(-c2cc3c4c(c2)c2c(-c5ccccc5)cc(-c5ccccc5)cc2n4-c2cc(-c4cc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)nc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)n4)cc4c2B3c2cc(-c3ccc(C(C)(C)C)cc3)cc3c5c(-c6ccccc6)cc(-c6ccccc6)cc5n-4c23)cc1
• InChI: InChI=1S/C114H83BN4/c1-113(2,3)93-51-47-78(48-52-93)86-63-97-107-95(80-43-27-13-28-44-80)61-88(76-39-23-11-24-40-76)67-103(107)118-105-69-91(102-71-101(90-57-82(72-31-15-7-16-32-72)55-83(58-90)73-33-17-8-18-34-73)116-112(117-102)92-59-84(74-35-19-9-20-36-74)56-85(60-92)75-37-21-10-22-38-75)70-106-109(105)115(99(65-86)110(97)118)100-66-87(79-49-53-94(54-50-79)114(4,5)6)64-98-108-96(81-45-29-14-30-46-81)62-89(77-41-25-12-26-42-77)68-104(108)119(106)111(98)100/h7-71H,1-6H3
• InChIKey: MHGNNMJPCCMTEV-UHFFFAOYSA-N
• XLogP: 28.08
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1519.76
LogP ≤ 5	28.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16-[2,6-bis(3,5-diphenylphenyl)pyrimidin-4-yl]-4,28-bis(4-tert-butylphenyl)-8,10,22,24-tetraphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14,16,18(31),20,22,24,26(32),27,29-pentadecaene?

The IUPAC name of 16-[2,6-bis(3,5-diphenylphenyl)pyrimidin-4-yl]-4,28-bis(4-tert-butylphenyl)-8,10,22,24-tetraphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14,16,18(31),20,22,24,26(32),27,29-pentadecaene (CID 169048051) is 16-[2,6-bis(3,5-diphenylphenyl)pyrimidin-4-yl]-4,28-bis(4-tert-butylphenyl)-8,10,22,24-tetraphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14,16,18(31),20,22,24,26(32),27,29-pentadecaene.

What is the SMILES notation for 16-[2,6-bis(3,5-diphenylphenyl)pyrimidin-4-yl]-4,28-bis(4-tert-butylphenyl)-8,10,22,24-tetraphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14,16,18(31),20,22,24,26(32),27,29-pentadecaene?

The canonical SMILES for 16-[2,6-bis(3,5-diphenylphenyl)pyrimidin-4-yl]-4,28-bis(4-tert-butylphenyl)-8,10,22,24-tetraphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14,16,18(31),20,22,24,26(32),27,29-pentadecaene is CC(C)(C)c1ccc(-c2cc3c4c(c2)c2c(-c5ccccc5)cc(-c5ccccc5)cc2n4-c2cc(-c4cc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)nc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)n4)cc4c2B3c2cc(-c3ccc(C(C)(C)C)cc3)cc3c5c(-c6ccccc6)cc(-c6ccccc6)cc5n-4c23)cc1.

What is the InChIKey of 16-[2,6-bis(3,5-diphenylphenyl)pyrimidin-4-yl]-4,28-bis(4-tert-butylphenyl)-8,10,22,24-tetraphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14,16,18(31),20,22,24,26(32),27,29-pentadecaene?

The InChIKey is MHGNNMJPCCMTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C114H83BN4/c1-113(2,3)93-51-47-78(48-52-93)86-63-97-107-95(80-43-27-13-28-44-80)61-88(76-39-23-11-24-40-76)67-103(107)118-105-69-91(102-71-101(90-57-82(72-31-15-7-16-32-72)55-83(58-90)73-33-17-8-18-34-73)116-112(117-102)92-59-84(74-35-19-9-20-36-74)56-85(60-92)75-37-21-10-22-38-75)70-106-109(105)115(99(65-86)110(97)118)100-66-87(79-49-53-94(54-50-79)114(4,5)6)64-98-108-96(81-45-29-14-30-46-81)62-89(77-41-25-12-26-42-77)68-104(108)119(106)111(98)100/h7-71H,1-6H3.

What are the key properties of 16-[2,6-bis(3,5-diphenylphenyl)pyrimidin-4-yl]-4,28-bis(4-tert-butylphenyl)-8,10,22,24-tetraphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14,16,18(31),20,22,24,26(32),27,29-pentadecaene?

16-[2,6-bis(3,5-diphenylphenyl)pyrimidin-4-yl]-4,28-bis(4-tert-butylphenyl)-8,10,22,24-tetraphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14,16,18(31),20,22,24,26(32),27,29-pentadecaene has a molecular weight of 1519.76 g/mol, XLogP of 28.08, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[2,6-bis(3,5-diphenylphenyl)pyrimidin-4-yl]-4,28-bis(4-tert-butylphenyl)-8,10,22,24-tetraphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14,16,18(31),20,22,24,26(32),27,29-pentadecaene is sourced from PubChem (CID 169048051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).