21,26-bis(9,9-dimethylfluoren-2-yl)-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

C84H53BN2 — CID 176875755

About 21,26-bis(9,9-dimethylfluoren-2-yl)-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

21,26-bis(9,9-dimethylfluoren-2-yl)-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 176875755) has the molecular formula C84H53BN2 and a molecular weight of 1101.17 g/mol. Its IUPAC name is 21,26-bis(9,9-dimethylfluoren-2-yl)-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: 21,26-bis(9,9-dimethylfluoren-2-yl)-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: 176875755
• Molecular Formula: C84H53BN2
• Molecular Weight: 1101.17 g/mol
• Exact Mass: 1100.43
• IUPAC Name: 21,26-bis(9,9-dimethylfluoren-2-yl)-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: CC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)c3cc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)cc5c3n4-c3cccc4c3B5c3cc5c6ccccc6c6ccccc6c5c5c6c7c8ccccc8c8ccccc8c7ccc6n-4c35)cc21
• InChI: InChI=1S/C84H53BN2/c1-83(2)66-28-15-13-24-56(66)58-35-32-47(42-68(58)83)46-34-38-72-63(40-46)65-41-49(48-33-36-59-57-25-14-16-29-67(57)84(3,4)69(59)43-48)44-70-81(65)86(72)74-30-17-31-75-80(74)85(70)71-45-64-55-23-8-6-19-51(55)53-21-10-12-27-61(53)77(64)79-78-73(87(75)82(71)79)39-37-62-54-22-7-5-18-50(54)52-20-9-11-26-60(52)76(62)78/h5-45H,1-4H3
• InChIKey: FLRPCKZGDDBFCW-UHFFFAOYSA-N
• XLogP: 19.89
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1101.17
LogP ≤ 5	19.89
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 21,26-bis(9,9-dimethylfluoren-2-yl)-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 21,26-bis(9,9-dimethylfluoren-2-yl)-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 176875755) is 21,26-bis(9,9-dimethylfluoren-2-yl)-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 21,26-bis(9,9-dimethylfluoren-2-yl)-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 21,26-bis(9,9-dimethylfluoren-2-yl)-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 CC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)c3cc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)cc5c3n4-c3cccc4c3B5c3cc5c6ccccc6c6ccccc6c5c5c6c7c8ccccc8c8ccccc8c7ccc6n-4c35)cc21.

What is the InChIKey of 21,26-bis(9,9-dimethylfluoren-2-yl)-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 FLRPCKZGDDBFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H53BN2/c1-83(2)66-28-15-13-24-56(66)58-35-32-47(42-68(58)83)46-34-38-72-63(40-46)65-41-49(48-33-36-59-57-25-14-16-29-67(57)84(3,4)69(59)43-48)44-70-81(65)86(72)74-30-17-31-75-80(74)85(70)71-45-64-55-23-8-6-19-51(55)53-21-10-12-27-61(53)77(64)79-78-73(87(75)82(71)79)39-37-62-54-22-7-5-18-50(54)52-20-9-11-26-60(52)76(62)78/h5-45H,1-4H3.

What are the key properties of 21,26-bis(9,9-dimethylfluoren-2-yl)-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?

21,26-bis(9,9-dimethylfluoren-2-yl)-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 1101.17 g/mol, XLogP of 19.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 21,26-bis(9,9-dimethylfluoren-2-yl)-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 176875755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).