33-[2-[4-(1-adamantyl)phenyl]-6-[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 176875997

About 33-[2-[4-(1-adamantyl)phenyl]-6-[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-[2-[4-(1-adamantyl)phenyl]-6-[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 176875997) has the molecular formula C100H85BN2 and a molecular weight of 1325.61 g/mol. Its IUPAC name is 33-[2-[4-(1-adamantyl)phenyl]-6-[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-[2-[4-(1-adamantyl)phenyl]-6-[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: 176875997
• Molecular Formula: C100H85BN2
• Molecular Weight: 1325.61 g/mol
• Exact Mass: 1324.68
• IUPAC Name: 33-[2-[4-(1-adamantyl)phenyl]-6-[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(-c2c(-c4ccc(C5C6CC7CC(C6)CC5C7)cc4)cccc2-c2ccc(C45CC6CC(CC(C6)C4)C5)cc2)cc2c1B3c1cc3c4ccccc4c4ccccc4c3c3c4c5c6ccccc6c6ccccc6c5ccc4n-2c13
• InChI: InChI=1S/C100H85BN2/c1-98(2,3)67-34-36-85-80(48-67)82-49-68(99(4,5)6)50-83-96(82)102(85)87-46-65(90-69(60-26-28-62(29-27-60)89-63-42-55-38-56(44-63)45-64(89)43-55)24-15-25-70(90)61-30-32-66(33-31-61)100-52-57-39-58(53-100)41-59(40-57)54-100)47-88-95(87)101(83)84-51-81-76-21-10-8-17-72(76)74-19-12-14-23-78(74)92(81)94-93-86(103(88)97(84)94)37-35-79-75-20-9-7-16-71(75)73-18-11-13-22-77(73)91(79)93/h7-37,46-51,55-59,63-64,89H,38-45,52-54H2,1-6H3
• InChIKey: KIWOAXHLOUVYDF-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-[2-[4-(1-adamantyl)phenyl]-6-[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-[2-[4-(1-adamantyl)phenyl]-6-[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 176875997) is 33-[2-[4-(1-adamantyl)phenyl]-6-[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-[2-[4-(1-adamantyl)phenyl]-6-[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-[2-[4-(1-adamantyl)phenyl]-6-[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(-c2c(-c4ccc(C5C6CC7CC(C6)CC5C7)cc4)cccc2-c2ccc(C45CC6CC(CC(C6)C4)C5)cc2)cc2c1B3c1cc3c4ccccc4c4ccccc4c3c3c4c5c6ccccc6c6ccccc6c5ccc4n-2c13.

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

What are the key properties of 33-[2-[4-(1-adamantyl)phenyl]-6-[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-[2-[4-(1-adamantyl)phenyl]-6-[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-[2-[4-(1-adamantyl)phenyl]-6-[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 176875997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).