N,6,6,15,21-pentakis-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)spiro[15,21-diaza-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16(35),17,19,22(34),23(31),24,26,28,32-pentadecaene-30,9'-fluorene]-18-amine

C99H62BN3 — CID 155625385

About N,6,6,15,21-pentakis-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)spiro[15,21-diaza-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16(35),17,19,22(34),23(31),24,26,28,32-pentadecaene-30,9'-fluorene]-18-amine

N,6,6,15,21-pentakis-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)spiro[15,21-diaza-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16(35),17,19,22(34),23(31),24,26,28,32-pentadecaene-30,9'-fluorene]-18-amine (PubChem CID 155625385) has the molecular formula C99H62BN3 and a molecular weight of 1304.42 g/mol. Its IUPAC name is N,6,6,15,21-pentakis-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)spiro[15,21-diaza-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16(35),17,19,22(34),23(31),24,26,28,32-pentadecaene-30,9'-fluorene]-18-amine.

Molecular Properties

• Compound Name: N,6,6,15,21-pentakis-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)spiro[15,21-diaza-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16(35),17,19,22(34),23(31),24,26,28,32-pentadecaene-30,9'-fluorene]-18-amine
• PubChem CID: 155625385
• Molecular Formula: C99H62BN3
• Molecular Weight: 1304.42 g/mol
• Exact Mass: 1303.50
• IUPAC Name: N,6,6,15,21-pentakis-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)spiro[15,21-diaza-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16(35),17,19,22(34),23(31),24,26,28,32-pentadecaene-30,9'-fluorene]-18-amine
• SMILES: c1ccc(N(c2cc3c4c(c2)N(c2ccccc2)c2c(ccc5c2-c2ccccc2C52c5ccccc5-c5ccccc52)B4c2ccc4c(c2N3c2ccccc2)-c2ccccc2C4(c2ccccc2)c2ccccc2)c2cccc3c2-c2ccccc2C32c3ccccc3-c3ccccc32)cc1
• InChI: InChI=1S/C99H62BN3/c1-6-31-63(32-7-1)97(64-33-8-2-9-34-64)80-52-27-21-46-74(80)92-84(97)57-59-86-95(92)102(66-37-12-4-13-38-66)89-61-68(101(65-35-10-3-11-36-65)88-56-30-55-83-91(88)73-45-20-28-53-81(73)98(83)76-48-23-16-41-69(76)70-42-17-24-49-77(70)98)62-90-94(89)100(86)87-60-58-85-93(96(87)103(90)67-39-14-5-15-40-67)75-47-22-29-54-82(75)99(85)78-50-25-18-43-71(78)72-44-19-26-51-79(72)99/h1-62H
• InChIKey: PNNALOIMTLFUKO-UHFFFAOYSA-N
• XLogP: 22.29
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1304.42
LogP ≤ 5	22.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,6,6,15,21-pentakis-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)spiro[15,21-diaza-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16(35),17,19,22(34),23(31),24,26,28,32-pentadecaene-30,9'-fluorene]-18-amine?

The IUPAC name of N,6,6,15,21-pentakis-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)spiro[15,21-diaza-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16(35),17,19,22(34),23(31),24,26,28,32-pentadecaene-30,9'-fluorene]-18-amine (CID 155625385) is N,6,6,15,21-pentakis-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)spiro[15,21-diaza-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16(35),17,19,22(34),23(31),24,26,28,32-pentadecaene-30,9'-fluorene]-18-amine.

What is the SMILES notation for N,6,6,15,21-pentakis-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)spiro[15,21-diaza-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16(35),17,19,22(34),23(31),24,26,28,32-pentadecaene-30,9'-fluorene]-18-amine?

The canonical SMILES for N,6,6,15,21-pentakis-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)spiro[15,21-diaza-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16(35),17,19,22(34),23(31),24,26,28,32-pentadecaene-30,9'-fluorene]-18-amine is c1ccc(N(c2cc3c4c(c2)N(c2ccccc2)c2c(ccc5c2-c2ccccc2C52c5ccccc5-c5ccccc52)B4c2ccc4c(c2N3c2ccccc2)-c2ccccc2C4(c2ccccc2)c2ccccc2)c2cccc3c2-c2ccccc2C32c3ccccc3-c3ccccc32)cc1.

What is the InChIKey of N,6,6,15,21-pentakis-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)spiro[15,21-diaza-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16(35),17,19,22(34),23(31),24,26,28,32-pentadecaene-30,9'-fluorene]-18-amine?

The InChIKey is PNNALOIMTLFUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C99H62BN3/c1-6-31-63(32-7-1)97(64-33-8-2-9-34-64)80-52-27-21-46-74(80)92-84(97)57-59-86-95(92)102(66-37-12-4-13-38-66)89-61-68(101(65-35-10-3-11-36-65)88-56-30-55-83-91(88)73-45-20-28-53-81(73)98(83)76-48-23-16-41-69(76)70-42-17-24-49-77(70)98)62-90-94(89)100(86)87-60-58-85-93(96(87)103(90)67-39-14-5-15-40-67)75-47-22-29-54-82(75)99(85)78-50-25-18-43-71(78)72-44-19-26-51-79(72)99/h1-62H.

What are the key properties of N,6,6,15,21-pentakis-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)spiro[15,21-diaza-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16(35),17,19,22(34),23(31),24,26,28,32-pentadecaene-30,9'-fluorene]-18-amine?

N,6,6,15,21-pentakis-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)spiro[15,21-diaza-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16(35),17,19,22(34),23(31),24,26,28,32-pentadecaene-30,9'-fluorene]-18-amine has a molecular weight of 1304.42 g/mol, XLogP of 22.29, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N,6,6,15,21-pentakis-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)spiro[15,21-diaza-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16(35),17,19,22(34),23(31),24,26,28,32-pentadecaene-30,9'-fluorene]-18-amine is sourced from PubChem (CID 155625385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).