19-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-16,22-bis(3,5-ditert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaene

C93H102BN5 — CID 169073039

About 19-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-16,22-bis(3,5-ditert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaene

19-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-16,22-bis(3,5-ditert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaene (PubChem CID 169073039) has the molecular formula C93H102BN5 and a molecular weight of 1300.69 g/mol. Its IUPAC name is 19-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-16,22-bis(3,5-ditert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaene.

Molecular Properties

• Compound Name: 19-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-16,22-bis(3,5-ditert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaene
• PubChem CID: 169073039
• Molecular Formula: C93H102BN5
• Molecular Weight: 1300.69 g/mol
• Exact Mass: 1299.82
• IUPAC Name: 19-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-16,22-bis(3,5-ditert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaene
• SMILES: CC(C)(C)c1cc(-c2nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nc(-c3cc4c5c(c3)N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3cc6cc7ccccc7cc6cc3B5c3cc5cc6ccccc6cc5cc3N4c3cc(C(C)(C)C)cc(C(C)(C)C)c3)n2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C93H102BN5/c1-86(2,3)66-37-63(38-67(47-66)87(4,5)6)83-95-84(64-39-68(88(7,8)9)48-69(40-64)89(10,11)12)97-85(96-83)65-45-80-82-81(46-65)99(75-53-72(92(19,20)21)50-73(54-75)93(22,23)24)79-44-62-36-58-32-28-26-30-56(58)34-60(62)42-77(79)94(82)76-41-59-33-55-29-25-27-31-57(55)35-61(59)43-78(76)98(80)74-51-70(90(13,14)15)49-71(52-74)91(16,17)18/h25-54H,1-24H3
• InChIKey: YIMWLKDAPXYTHD-UHFFFAOYSA-N
• XLogP: 23.95
• TPSA: 45.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1300.69
LogP ≤ 5	23.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 19-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-16,22-bis(3,5-ditert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaene?

The IUPAC name of 19-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-16,22-bis(3,5-ditert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaene (CID 169073039) is 19-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-16,22-bis(3,5-ditert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaene.

What is the SMILES notation for 19-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-16,22-bis(3,5-ditert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaene?

The canonical SMILES for 19-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-16,22-bis(3,5-ditert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaene is CC(C)(C)c1cc(-c2nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nc(-c3cc4c5c(c3)N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3cc6cc7ccccc7cc6cc3B5c3cc5cc6ccccc6cc5cc3N4c3cc(C(C)(C)C)cc(C(C)(C)C)c3)n2)cc(C(C)(C)C)c1.

What is the InChIKey of 19-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-16,22-bis(3,5-ditert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaene?

The InChIKey is YIMWLKDAPXYTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C93H102BN5/c1-86(2,3)66-37-63(38-67(47-66)87(4,5)6)83-95-84(64-39-68(88(7,8)9)48-69(40-64)89(10,11)12)97-85(96-83)65-45-80-82-81(46-65)99(75-53-72(92(19,20)21)50-73(54-75)93(22,23)24)79-44-62-36-58-32-28-26-30-56(58)34-60(62)42-77(79)94(82)76-41-59-33-55-29-25-27-31-57(55)35-61(59)43-78(76)98(80)74-51-70(90(13,14)15)49-71(52-74)91(16,17)18/h25-54H,1-24H3.

What are the key properties of 19-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-16,22-bis(3,5-ditert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaene?

19-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-16,22-bis(3,5-ditert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaene has a molecular weight of 1300.69 g/mol, XLogP of 23.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 19-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-16,22-bis(3,5-ditert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaene is sourced from PubChem (CID 169073039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).