11-tert-butyl-N,N-diphenyl-8-[3-(N-phenylanilino)phenyl]-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine

C77H57BN4 — CID 164715447

About 11-tert-butyl-N,N-diphenyl-8-[3-(N-phenylanilino)phenyl]-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine

11-tert-butyl-N,N-diphenyl-8-[3-(N-phenylanilino)phenyl]-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine (PubChem CID 164715447) has the molecular formula C77H57BN4 and a molecular weight of 1049.14 g/mol. Its IUPAC name is 11-tert-butyl-N,N-diphenyl-8-[3-(N-phenylanilino)phenyl]-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine.

Molecular Properties

• Compound Name: 11-tert-butyl-N,N-diphenyl-8-[3-(N-phenylanilino)phenyl]-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine
• PubChem CID: 164715447
• Molecular Formula: C77H57BN4
• Molecular Weight: 1049.14 g/mol
• Exact Mass: 1048.47
• IUPAC Name: 11-tert-butyl-N,N-diphenyl-8-[3-(N-phenylanilino)phenyl]-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine
• SMILES: CC(C)(C)c1cc2c3c(c1)N(c1cccc(N(c4ccccc4)c4ccccc4)c1)c1cc(N(c4ccccc4)c4ccccc4)ccc1B3c1ccccc1N2c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccccc21
• InChI: InChI=1S/C77H57BN4/c1-76(2,3)52-47-73-75-74(48-52)82(58-34-24-33-57(49-58)79(53-25-8-4-9-26-53)54-27-10-5-11-28-54)72-51-60(80(55-29-12-6-13-30-55)56-31-14-7-15-32-56)44-46-70(72)78(75)69-41-22-23-42-71(69)81(73)59-43-45-68-64(50-59)63-37-18-21-40-67(63)77(68)65-38-19-16-35-61(65)62-36-17-20-39-66(62)77/h4-51H,1-3H3
• InChIKey: HGGNBFCKSRWTDX-UHFFFAOYSA-N
• XLogP: 18.35
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1049.14
LogP ≤ 5	18.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-N,N-diphenyl-8-[3-(N-phenylanilino)phenyl]-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine?

The IUPAC name of 11-tert-butyl-N,N-diphenyl-8-[3-(N-phenylanilino)phenyl]-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine (CID 164715447) is 11-tert-butyl-N,N-diphenyl-8-[3-(N-phenylanilino)phenyl]-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine.

What is the SMILES notation for 11-tert-butyl-N,N-diphenyl-8-[3-(N-phenylanilino)phenyl]-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine?

The canonical SMILES for 11-tert-butyl-N,N-diphenyl-8-[3-(N-phenylanilino)phenyl]-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine is CC(C)(C)c1cc2c3c(c1)N(c1cccc(N(c4ccccc4)c4ccccc4)c1)c1cc(N(c4ccccc4)c4ccccc4)ccc1B3c1ccccc1N2c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccccc21.

What is the InChIKey of 11-tert-butyl-N,N-diphenyl-8-[3-(N-phenylanilino)phenyl]-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine?

The InChIKey is HGGNBFCKSRWTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H57BN4/c1-76(2,3)52-47-73-75-74(48-52)82(58-34-24-33-57(49-58)79(53-25-8-4-9-26-53)54-27-10-5-11-28-54)72-51-60(80(55-29-12-6-13-30-55)56-31-14-7-15-32-56)44-46-70(72)78(75)69-41-22-23-42-71(69)81(73)59-43-45-68-64(50-59)63-37-18-21-40-67(63)77(68)65-38-19-16-35-61(65)62-36-17-20-39-66(62)77/h4-51H,1-3H3.

What are the key properties of 11-tert-butyl-N,N-diphenyl-8-[3-(N-phenylanilino)phenyl]-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine?

11-tert-butyl-N,N-diphenyl-8-[3-(N-phenylanilino)phenyl]-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine has a molecular weight of 1049.14 g/mol, XLogP of 18.35, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-N,N-diphenyl-8-[3-(N-phenylanilino)phenyl]-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine is sourced from PubChem (CID 164715447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).