3-methyl-5-[5-methyl-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-8-yl]-N,N-diphenylaniline

C63H44BN3 — CID 165062277

About 3-methyl-5-[5-methyl-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-8-yl]-N,N-diphenylaniline

3-methyl-5-[5-methyl-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-8-yl]-N,N-diphenylaniline (PubChem CID 165062277) has the molecular formula C63H44BN3 and a molecular weight of 853.88 g/mol. Its IUPAC name is 3-methyl-5-[5-methyl-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-8-yl]-N,N-diphenylaniline.

Molecular Properties

• Compound Name: 3-methyl-5-[5-methyl-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-8-yl]-N,N-diphenylaniline
• PubChem CID: 165062277
• Molecular Formula: C63H44BN3
• Molecular Weight: 853.88 g/mol
• Exact Mass: 853.36
• IUPAC Name: 3-methyl-5-[5-methyl-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-8-yl]-N,N-diphenylaniline
• SMILES: Cc1cc(N(c2ccccc2)c2ccccc2)cc(N2c3cc(C)ccc3B3c4ccccc4N(c4ccc5c(c4)-c4ccccc4C54c5ccccc5-c5ccccc54)c4cccc2c43)c1
• InChI: InChI=1S/C63H44BN3/c1-41-32-35-57-61(38-41)67(47-37-42(2)36-46(39-47)65(43-18-5-3-6-19-43)44-20-7-4-8-21-44)60-31-17-30-59-62(60)64(57)56-28-15-16-29-58(56)66(59)45-33-34-55-51(40-45)50-24-11-14-27-54(50)63(55)52-25-12-9-22-48(52)49-23-10-13-26-53(49)63/h3-40H,1-2H3
• InChIKey: YINVADBMBCZBRS-UHFFFAOYSA-N
• XLogP: 14.20
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.88
LogP ≤ 5	14.20
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 3-methyl-5-[5-methyl-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-8-yl]-N,N-diphenylaniline?

The IUPAC name of 3-methyl-5-[5-methyl-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-8-yl]-N,N-diphenylaniline (CID 165062277) is 3-methyl-5-[5-methyl-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-8-yl]-N,N-diphenylaniline.

What is the SMILES notation for 3-methyl-5-[5-methyl-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-8-yl]-N,N-diphenylaniline?

The canonical SMILES for 3-methyl-5-[5-methyl-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-8-yl]-N,N-diphenylaniline is Cc1cc(N(c2ccccc2)c2ccccc2)cc(N2c3cc(C)ccc3B3c4ccccc4N(c4ccc5c(c4)-c4ccccc4C54c5ccccc5-c5ccccc54)c4cccc2c43)c1.

What is the InChIKey of 3-methyl-5-[5-methyl-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-8-yl]-N,N-diphenylaniline?

The InChIKey is YINVADBMBCZBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H44BN3/c1-41-32-35-57-61(38-41)67(47-37-42(2)36-46(39-47)65(43-18-5-3-6-19-43)44-20-7-4-8-21-44)60-31-17-30-59-62(60)64(57)56-28-15-16-29-58(56)66(59)45-33-34-55-51(40-45)50-24-11-14-27-54(50)63(55)52-25-12-9-22-48(52)49-23-10-13-26-53(49)63/h3-40H,1-2H3.

What are the key properties of 3-methyl-5-[5-methyl-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-8-yl]-N,N-diphenylaniline?

3-methyl-5-[5-methyl-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-8-yl]-N,N-diphenylaniline has a molecular weight of 853.88 g/mol, XLogP of 14.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-5-[5-methyl-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-8-yl]-N,N-diphenylaniline is sourced from PubChem (CID 165062277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).