N,15,21-triphenyl-N-(9,9'-spirobi[fluorene]-4-yl)-6,30-dithia-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),7,9,11,16,18,20(35),22(34),23(31),24,26,28,32-pentadecaen-18-amine

C73H44BN3S2 — CID 155625453

About N,15,21-triphenyl-N-(9,9'-spirobi[fluorene]-4-yl)-6,30-dithia-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),7,9,11,16,18,20(35),22(34),23(31),24,26,28,32-pentadecaen-18-amine

N,15,21-triphenyl-N-(9,9'-spirobi[fluorene]-4-yl)-6,30-dithia-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),7,9,11,16,18,20(35),22(34),23(31),24,26,28,32-pentadecaen-18-amine (PubChem CID 155625453) has the molecular formula C73H44BN3S2 and a molecular weight of 1038.12 g/mol. Its IUPAC name is N,15,21-triphenyl-N-(9,9'-spirobi[fluorene]-4-yl)-6,30-dithia-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),7,9,11,16,18,20(35),22(34),23(31),24,26,28,32-pentadecaen-18-amine.

Molecular Properties

• Compound Name: N,15,21-triphenyl-N-(9,9'-spirobi[fluorene]-4-yl)-6,30-dithia-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),7,9,11,16,18,20(35),22(34),23(31),24,26,28,32-pentadecaen-18-amine
• PubChem CID: 155625453
• Molecular Formula: C73H44BN3S2
• Molecular Weight: 1038.12 g/mol
• Exact Mass: 1037.31
• IUPAC Name: N,15,21-triphenyl-N-(9,9'-spirobi[fluorene]-4-yl)-6,30-dithia-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),7,9,11,16,18,20(35),22(34),23(31),24,26,28,32-pentadecaen-18-amine
• SMILES: c1ccc(N(c2cc3c4c(c2)N(c2ccccc2)c2c(ccc5sc6ccccc6c25)B4c2ccc4sc5ccccc5c4c2N3c2ccccc2)c2cccc3c2-c2ccccc2C32c3ccccc3-c3ccccc32)cc1
• InChI: InChI=1S/C73H44BN3S2/c1-4-21-45(22-5-1)75(60-36-20-35-57-67(60)51-29-12-17-34-56(51)73(57)54-32-15-10-27-49(54)50-28-11-16-33-55(50)73)48-43-61-70-62(44-48)77(47-25-8-3-9-26-47)72-59(40-42-66-69(72)53-31-14-19-38-64(53)79-66)74(70)58-39-41-65-68(52-30-13-18-37-63(52)78-65)71(58)76(61)46-23-6-2-7-24-46/h1-44H
• InChIKey: PPJODAKKTLYJOS-UHFFFAOYSA-N
• XLogP: 18.32
• TPSA: 9.72 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1038.12
LogP ≤ 5	18.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,15,21-triphenyl-N-(9,9'-spirobi[fluorene]-4-yl)-6,30-dithia-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),7,9,11,16,18,20(35),22(34),23(31),24,26,28,32-pentadecaen-18-amine?

The IUPAC name of N,15,21-triphenyl-N-(9,9'-spirobi[fluorene]-4-yl)-6,30-dithia-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),7,9,11,16,18,20(35),22(34),23(31),24,26,28,32-pentadecaen-18-amine (CID 155625453) is N,15,21-triphenyl-N-(9,9'-spirobi[fluorene]-4-yl)-6,30-dithia-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),7,9,11,16,18,20(35),22(34),23(31),24,26,28,32-pentadecaen-18-amine.

What is the SMILES notation for N,15,21-triphenyl-N-(9,9'-spirobi[fluorene]-4-yl)-6,30-dithia-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),7,9,11,16,18,20(35),22(34),23(31),24,26,28,32-pentadecaen-18-amine?

The canonical SMILES for N,15,21-triphenyl-N-(9,9'-spirobi[fluorene]-4-yl)-6,30-dithia-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),7,9,11,16,18,20(35),22(34),23(31),24,26,28,32-pentadecaen-18-amine is c1ccc(N(c2cc3c4c(c2)N(c2ccccc2)c2c(ccc5sc6ccccc6c25)B4c2ccc4sc5ccccc5c4c2N3c2ccccc2)c2cccc3c2-c2ccccc2C32c3ccccc3-c3ccccc32)cc1.

What is the InChIKey of N,15,21-triphenyl-N-(9,9'-spirobi[fluorene]-4-yl)-6,30-dithia-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),7,9,11,16,18,20(35),22(34),23(31),24,26,28,32-pentadecaen-18-amine?

The InChIKey is PPJODAKKTLYJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H44BN3S2/c1-4-21-45(22-5-1)75(60-36-20-35-57-67(60)51-29-12-17-34-56(51)73(57)54-32-15-10-27-49(54)50-28-11-16-33-55(50)73)48-43-61-70-62(44-48)77(47-25-8-3-9-26-47)72-59(40-42-66-69(72)53-31-14-19-38-64(53)79-66)74(70)58-39-41-65-68(52-30-13-18-37-63(52)78-65)71(58)76(61)46-23-6-2-7-24-46/h1-44H.

What are the key properties of N,15,21-triphenyl-N-(9,9'-spirobi[fluorene]-4-yl)-6,30-dithia-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),7,9,11,16,18,20(35),22(34),23(31),24,26,28,32-pentadecaen-18-amine?

N,15,21-triphenyl-N-(9,9'-spirobi[fluorene]-4-yl)-6,30-dithia-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),7,9,11,16,18,20(35),22(34),23(31),24,26,28,32-pentadecaen-18-amine has a molecular weight of 1038.12 g/mol, XLogP of 18.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,15,21-triphenyl-N-(9,9'-spirobi[fluorene]-4-yl)-6,30-dithia-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),7,9,11,16,18,20(35),22(34),23(31),24,26,28,32-pentadecaen-18-amine is sourced from PubChem (CID 155625453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).