12,18-bis(3,5-diphenylphenyl)-15-(9,9'-spirobi[fluorene]-3-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene

C87H55BN2 — CID 170670525

About 12,18-bis(3,5-diphenylphenyl)-15-(9,9'-spirobi[fluorene]-3-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene

12,18-bis(3,5-diphenylphenyl)-15-(9,9'-spirobi[fluorene]-3-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene (PubChem CID 170670525) has the molecular formula C87H55BN2 and a molecular weight of 1139.22 g/mol. Its IUPAC name is 12,18-bis(3,5-diphenylphenyl)-15-(9,9'-spirobi[fluorene]-3-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene.

Molecular Properties

• Compound Name: 12,18-bis(3,5-diphenylphenyl)-15-(9,9'-spirobi[fluorene]-3-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene
• PubChem CID: 170670525
• Molecular Formula: C87H55BN2
• Molecular Weight: 1139.22 g/mol
• Exact Mass: 1138.45
• IUPAC Name: 12,18-bis(3,5-diphenylphenyl)-15-(9,9'-spirobi[fluorene]-3-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene
• SMILES: c1ccc(-c2cc(-c3ccccc3)cc(N3c4cc5ccccc5cc4B4c5cc6ccccc6cc5N(c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c5cc(-c6ccc7c(c6)-c6ccccc6C76c7ccccc7-c7ccccc76)cc3c54)c2)cc1
• InChI: InChI=1S/C87H55BN2/c1-5-23-56(24-6-1)65-43-66(57-25-7-2-8-26-57)46-70(45-65)89-82-52-62-33-15-13-31-60(62)50-80(82)88-81-51-61-32-14-16-34-63(61)53-83(81)90(71-47-67(58-27-9-3-10-28-58)44-68(48-71)59-29-11-4-12-30-59)85-55-69(54-84(89)86(85)88)64-41-42-79-75(49-64)74-37-19-22-40-78(74)87(79)76-38-20-17-35-72(76)73-36-18-21-39-77(73)87/h1-55H
• InChIKey: XGGJVARUTVHHPN-UHFFFAOYSA-N
• XLogP: 20.75
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1139.22
LogP ≤ 5	20.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12,18-bis(3,5-diphenylphenyl)-15-(9,9'-spirobi[fluorene]-3-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene?

The IUPAC name of 12,18-bis(3,5-diphenylphenyl)-15-(9,9'-spirobi[fluorene]-3-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene (CID 170670525) is 12,18-bis(3,5-diphenylphenyl)-15-(9,9'-spirobi[fluorene]-3-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene.

What is the SMILES notation for 12,18-bis(3,5-diphenylphenyl)-15-(9,9'-spirobi[fluorene]-3-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene?

The canonical SMILES for 12,18-bis(3,5-diphenylphenyl)-15-(9,9'-spirobi[fluorene]-3-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene is c1ccc(-c2cc(-c3ccccc3)cc(N3c4cc5ccccc5cc4B4c5cc6ccccc6cc5N(c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c5cc(-c6ccc7c(c6)-c6ccccc6C76c7ccccc7-c7ccccc76)cc3c54)c2)cc1.

What is the InChIKey of 12,18-bis(3,5-diphenylphenyl)-15-(9,9'-spirobi[fluorene]-3-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene?

The InChIKey is XGGJVARUTVHHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H55BN2/c1-5-23-56(24-6-1)65-43-66(57-25-7-2-8-26-57)46-70(45-65)89-82-52-62-33-15-13-31-60(62)50-80(82)88-81-51-61-32-14-16-34-63(61)53-83(81)90(71-47-67(58-27-9-3-10-28-58)44-68(48-71)59-29-11-4-12-30-59)85-55-69(54-84(89)86(85)88)64-41-42-79-75(49-64)74-37-19-22-40-78(74)87(79)76-38-20-17-35-72(76)73-36-18-21-39-77(73)87/h1-55H.

What are the key properties of 12,18-bis(3,5-diphenylphenyl)-15-(9,9'-spirobi[fluorene]-3-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene?

12,18-bis(3,5-diphenylphenyl)-15-(9,9'-spirobi[fluorene]-3-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene has a molecular weight of 1139.22 g/mol, XLogP of 20.75, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 12,18-bis(3,5-diphenylphenyl)-15-(9,9'-spirobi[fluorene]-3-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene is sourced from PubChem (CID 170670525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).