33-[4-[4-(1-adamantyl)phenyl]-2-[4-(2-adamantyl)phenyl]phenyl]-21,26-ditert-butyl-30,36-diaza-18-borapentadecacyclo[34.18.1.118,31.119,23.02,15.03,8.09,14.017,55.024,29.037,54.040,53.041,46.047,52.030,57.035,56]heptapentaconta-1(55),2(15),3,5,7,9,11,13,16,19,21,23(57),24(29),25,27,31(56),32,34,37(54),38,40(53),41,43,45,47,49,51-heptacosaene

C100H85BN2 — CID 176875688

About 33-[4-[4-(1-adamantyl)phenyl]-2-[4-(2-adamantyl)phenyl]phenyl]-21,26-ditert-butyl-30,36-diaza-18-borapentadecacyclo[34.18.1.118,31.119,23.02,15.03,8.09,14.017,55.024,29.037,54.040,53.041,46.047,52.030,57.035,56]heptapentaconta-1(55),2(15),3,5,7,9,11,13,16,19,21,23(57),24(29),25,27,31(56),32,34,37(54),38,40(53),41,43,45,47,49,51-heptacosaene

33-[4-[4-(1-adamantyl)phenyl]-2-[4-(2-adamantyl)phenyl]phenyl]-21,26-ditert-butyl-30,36-diaza-18-borapentadecacyclo[34.18.1.118,31.119,23.02,15.03,8.09,14.017,55.024,29.037,54.040,53.041,46.047,52.030,57.035,56]heptapentaconta-1(55),2(15),3,5,7,9,11,13,16,19,21,23(57),24(29),25,27,31(56),32,34,37(54),38,40(53),41,43,45,47,49,51-heptacosaene (PubChem CID 176875688) has the molecular formula C100H85BN2 and a molecular weight of 1325.61 g/mol. Its IUPAC name is 33-[4-[4-(1-adamantyl)phenyl]-2-[4-(2-adamantyl)phenyl]phenyl]-21,26-ditert-butyl-30,36-diaza-18-borapentadecacyclo[34.18.1.118,31.119,23.02,15.03,8.09,14.017,55.024,29.037,54.040,53.041,46.047,52.030,57.035,56]heptapentaconta-1(55),2(15),3,5,7,9,11,13,16,19,21,23(57),24(29),25,27,31(56),32,34,37(54),38,40(53),41,43,45,47,49,51-heptacosaene.

Molecular Properties

• Compound Name: 33-[4-[4-(1-adamantyl)phenyl]-2-[4-(2-adamantyl)phenyl]phenyl]-21,26-ditert-butyl-30,36-diaza-18-borapentadecacyclo[34.18.1.118,31.119,23.02,15.03,8.09,14.017,55.024,29.037,54.040,53.041,46.047,52.030,57.035,56]heptapentaconta-1(55),2(15),3,5,7,9,11,13,16,19,21,23(57),24(29),25,27,31(56),32,34,37(54),38,40(53),41,43,45,47,49,51-heptacosaene
• PubChem CID: 176875688
• Molecular Formula: C100H85BN2
• Molecular Weight: 1325.61 g/mol
• Exact Mass: 1324.68
• IUPAC Name: 33-[4-[4-(1-adamantyl)phenyl]-2-[4-(2-adamantyl)phenyl]phenyl]-21,26-ditert-butyl-30,36-diaza-18-borapentadecacyclo[34.18.1.118,31.119,23.02,15.03,8.09,14.017,55.024,29.037,54.040,53.041,46.047,52.030,57.035,56]heptapentaconta-1(55),2(15),3,5,7,9,11,13,16,19,21,23(57),24(29),25,27,31(56),32,34,37(54),38,40(53),41,43,45,47,49,51-heptacosaene
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2-c1cc(-c2ccc(-c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)cc2-c2ccc(C4C5CC6CC(C5)CC4C6)cc2)cc2c1B3c1cc3c4ccccc4c4ccccc4c3c3c4c5c6ccccc6c6ccccc6c5ccc4n-2c13
• InChI: InChI=1S/C100H85BN2/c1-98(2,3)68-32-35-86-81(48-68)83-49-69(99(4,5)6)50-84-96(83)102(86)88-46-64(70-33-29-63(60-27-30-67(31-28-60)100-52-57-38-58(53-100)40-59(39-57)54-100)45-80(70)61-23-25-62(26-24-61)90-65-41-55-37-56(43-65)44-66(90)42-55)47-89-95(88)101(84)85-51-82-76-20-10-8-16-72(76)74-18-12-14-22-78(74)92(82)94-93-87(103(89)97(85)94)36-34-79-75-19-9-7-15-71(75)73-17-11-13-21-77(73)91(79)93/h7-36,45-51,55-59,65-66,90H,37-44,52-54H2,1-6H3
• InChIKey: QORAWZMGIKITGJ-UHFFFAOYSA-N
• XLogP: 24.55
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1325.61
LogP ≤ 5	24.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 33-[4-[4-(1-adamantyl)phenyl]-2-[4-(2-adamantyl)phenyl]phenyl]-21,26-ditert-butyl-30,36-diaza-18-borapentadecacyclo[34.18.1.118,31.119,23.02,15.03,8.09,14.017,55.024,29.037,54.040,53.041,46.047,52.030,57.035,56]heptapentaconta-1(55),2(15),3,5,7,9,11,13,16,19,21,23(57),24(29),25,27,31(56),32,34,37(54),38,40(53),41,43,45,47,49,51-heptacosaene?

The IUPAC name of 33-[4-[4-(1-adamantyl)phenyl]-2-[4-(2-adamantyl)phenyl]phenyl]-21,26-ditert-butyl-30,36-diaza-18-borapentadecacyclo[34.18.1.118,31.119,23.02,15.03,8.09,14.017,55.024,29.037,54.040,53.041,46.047,52.030,57.035,56]heptapentaconta-1(55),2(15),3,5,7,9,11,13,16,19,21,23(57),24(29),25,27,31(56),32,34,37(54),38,40(53),41,43,45,47,49,51-heptacosaene (CID 176875688) is 33-[4-[4-(1-adamantyl)phenyl]-2-[4-(2-adamantyl)phenyl]phenyl]-21,26-ditert-butyl-30,36-diaza-18-borapentadecacyclo[34.18.1.118,31.119,23.02,15.03,8.09,14.017,55.024,29.037,54.040,53.041,46.047,52.030,57.035,56]heptapentaconta-1(55),2(15),3,5,7,9,11,13,16,19,21,23(57),24(29),25,27,31(56),32,34,37(54),38,40(53),41,43,45,47,49,51-heptacosaene.

What is the SMILES notation for 33-[4-[4-(1-adamantyl)phenyl]-2-[4-(2-adamantyl)phenyl]phenyl]-21,26-ditert-butyl-30,36-diaza-18-borapentadecacyclo[34.18.1.118,31.119,23.02,15.03,8.09,14.017,55.024,29.037,54.040,53.041,46.047,52.030,57.035,56]heptapentaconta-1(55),2(15),3,5,7,9,11,13,16,19,21,23(57),24(29),25,27,31(56),32,34,37(54),38,40(53),41,43,45,47,49,51-heptacosaene?

The canonical SMILES for 33-[4-[4-(1-adamantyl)phenyl]-2-[4-(2-adamantyl)phenyl]phenyl]-21,26-ditert-butyl-30,36-diaza-18-borapentadecacyclo[34.18.1.118,31.119,23.02,15.03,8.09,14.017,55.024,29.037,54.040,53.041,46.047,52.030,57.035,56]heptapentaconta-1(55),2(15),3,5,7,9,11,13,16,19,21,23(57),24(29),25,27,31(56),32,34,37(54),38,40(53),41,43,45,47,49,51-heptacosaene is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2-c1cc(-c2ccc(-c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)cc2-c2ccc(C4C5CC6CC(C5)CC4C6)cc2)cc2c1B3c1cc3c4ccccc4c4ccccc4c3c3c4c5c6ccccc6c6ccccc6c5ccc4n-2c13.

What is the InChIKey of 33-[4-[4-(1-adamantyl)phenyl]-2-[4-(2-adamantyl)phenyl]phenyl]-21,26-ditert-butyl-30,36-diaza-18-borapentadecacyclo[34.18.1.118,31.119,23.02,15.03,8.09,14.017,55.024,29.037,54.040,53.041,46.047,52.030,57.035,56]heptapentaconta-1(55),2(15),3,5,7,9,11,13,16,19,21,23(57),24(29),25,27,31(56),32,34,37(54),38,40(53),41,43,45,47,49,51-heptacosaene?

The InChIKey is QORAWZMGIKITGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H85BN2/c1-98(2,3)68-32-35-86-81(48-68)83-49-69(99(4,5)6)50-84-96(83)102(86)88-46-64(70-33-29-63(60-27-30-67(31-28-60)100-52-57-38-58(53-100)40-59(39-57)54-100)45-80(70)61-23-25-62(26-24-61)90-65-41-55-37-56(43-65)44-66(90)42-55)47-89-95(88)101(84)85-51-82-76-20-10-8-16-72(76)74-18-12-14-22-78(74)92(82)94-93-87(103(89)97(85)94)36-34-79-75-19-9-7-15-71(75)73-17-11-13-21-77(73)91(79)93/h7-36,45-51,55-59,65-66,90H,37-44,52-54H2,1-6H3.

What are the key properties of 33-[4-[4-(1-adamantyl)phenyl]-2-[4-(2-adamantyl)phenyl]phenyl]-21,26-ditert-butyl-30,36-diaza-18-borapentadecacyclo[34.18.1.118,31.119,23.02,15.03,8.09,14.017,55.024,29.037,54.040,53.041,46.047,52.030,57.035,56]heptapentaconta-1(55),2(15),3,5,7,9,11,13,16,19,21,23(57),24(29),25,27,31(56),32,34,37(54),38,40(53),41,43,45,47,49,51-heptacosaene?

33-[4-[4-(1-adamantyl)phenyl]-2-[4-(2-adamantyl)phenyl]phenyl]-21,26-ditert-butyl-30,36-diaza-18-borapentadecacyclo[34.18.1.118,31.119,23.02,15.03,8.09,14.017,55.024,29.037,54.040,53.041,46.047,52.030,57.035,56]heptapentaconta-1(55),2(15),3,5,7,9,11,13,16,19,21,23(57),24(29),25,27,31(56),32,34,37(54),38,40(53),41,43,45,47,49,51-heptacosaene has a molecular weight of 1325.61 g/mol, XLogP of 24.55, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 33-[4-[4-(1-adamantyl)phenyl]-2-[4-(2-adamantyl)phenyl]phenyl]-21,26-ditert-butyl-30,36-diaza-18-borapentadecacyclo[34.18.1.118,31.119,23.02,15.03,8.09,14.017,55.024,29.037,54.040,53.041,46.047,52.030,57.035,56]heptapentaconta-1(55),2(15),3,5,7,9,11,13,16,19,21,23(57),24(29),25,27,31(56),32,34,37(54),38,40(53),41,43,45,47,49,51-heptacosaene is sourced from PubChem (CID 176875688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).