15-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-12,18-bis(3,5-diphenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene

C93H82BN5 — CID 169072989

About 15-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-12,18-bis(3,5-diphenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene

15-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-12,18-bis(3,5-diphenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene (PubChem CID 169072989) has the molecular formula C93H82BN5 and a molecular weight of 1280.53 g/mol. Its IUPAC name is 15-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-12,18-bis(3,5-diphenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene.

Molecular Properties

• Compound Name: 15-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-12,18-bis(3,5-diphenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene
• PubChem CID: 169072989
• Molecular Formula: C93H82BN5
• Molecular Weight: 1280.53 g/mol
• Exact Mass: 1279.67
• IUPAC Name: 15-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-12,18-bis(3,5-diphenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene
• SMILES: CC(C)(C)c1cc(-c2nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nc(-c3cc4c5c(c3)N(c3cc(-c6ccccc6)cc(-c6ccccc6)c3)c3c(ccc6ccccc36)B5c3ccc5ccccc5c3N4c3cc(-c4ccccc4)cc(-c4ccccc4)c3)n2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C93H82BN5/c1-90(2,3)72-47-69(48-73(57-72)91(4,5)6)87-95-88(70-49-74(92(7,8)9)58-75(50-70)93(10,11)12)97-89(96-87)71-55-82-84-83(56-71)99(77-53-67(61-33-21-15-22-34-61)46-68(54-77)62-35-23-16-24-36-62)86-79-40-28-26-38-64(79)42-44-81(86)94(84)80-43-41-63-37-25-27-39-78(63)85(80)98(82)76-51-65(59-29-17-13-18-30-59)45-66(52-76)60-31-19-14-20-32-60/h13-58H,1-12H3
• InChIKey: LCKRLPPUXHHHCA-UHFFFAOYSA-N
• XLogP: 23.12
• TPSA: 45.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1280.53
LogP ≤ 5	23.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-12,18-bis(3,5-diphenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene?

The IUPAC name of 15-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-12,18-bis(3,5-diphenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene (CID 169072989) is 15-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-12,18-bis(3,5-diphenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene.

What is the SMILES notation for 15-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-12,18-bis(3,5-diphenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene?

The canonical SMILES for 15-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-12,18-bis(3,5-diphenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene is CC(C)(C)c1cc(-c2nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nc(-c3cc4c5c(c3)N(c3cc(-c6ccccc6)cc(-c6ccccc6)c3)c3c(ccc6ccccc36)B5c3ccc5ccccc5c3N4c3cc(-c4ccccc4)cc(-c4ccccc4)c3)n2)cc(C(C)(C)C)c1.

What is the InChIKey of 15-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-12,18-bis(3,5-diphenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene?

The InChIKey is LCKRLPPUXHHHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C93H82BN5/c1-90(2,3)72-47-69(48-73(57-72)91(4,5)6)87-95-88(70-49-74(92(7,8)9)58-75(50-70)93(10,11)12)97-89(96-87)71-55-82-84-83(56-71)99(77-53-67(61-33-21-15-22-34-61)46-68(54-77)62-35-23-16-24-36-62)86-79-40-28-26-38-64(79)42-44-81(86)94(84)80-43-41-63-37-25-27-39-78(63)85(80)98(82)76-51-65(59-29-17-13-18-30-59)45-66(52-76)60-31-19-14-20-32-60/h13-58H,1-12H3.

What are the key properties of 15-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-12,18-bis(3,5-diphenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene?

15-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-12,18-bis(3,5-diphenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene has a molecular weight of 1280.53 g/mol, XLogP of 23.12, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-12,18-bis(3,5-diphenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene is sourced from PubChem (CID 169072989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).