4-[4,18-dimethyl-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(21),10,12,15(20),16,18-nonaen-8-yl]-N,N-diphenylaniline

C63H44BN3 — CID 165103154

About 4-[4,18-dimethyl-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(21),10,12,15(20),16,18-nonaen-8-yl]-N,N-diphenylaniline

4-[4,18-dimethyl-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(21),10,12,15(20),16,18-nonaen-8-yl]-N,N-diphenylaniline (PubChem CID 165103154) has the molecular formula C63H44BN3 and a molecular weight of 853.88 g/mol. Its IUPAC name is 4-[4,18-dimethyl-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(21),10,12,15(20),16,18-nonaen-8-yl]-N,N-diphenylaniline.

Molecular Properties

• Compound Name: 4-[4,18-dimethyl-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(21),10,12,15(20),16,18-nonaen-8-yl]-N,N-diphenylaniline
• PubChem CID: 165103154
• Molecular Formula: C63H44BN3
• Molecular Weight: 853.88 g/mol
• Exact Mass: 853.36
• IUPAC Name: 4-[4,18-dimethyl-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(21),10,12,15(20),16,18-nonaen-8-yl]-N,N-diphenylaniline
• SMILES: Cc1ccc2c(c1)B1c3cc(C)ccc3N(c3ccc4c(c3)-c3ccccc3C43c4ccccc4-c4ccccc43)c3cccc(c31)N2c1ccc(N(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C63H44BN3/c1-41-28-36-58-56(38-41)64-57-39-42(2)29-37-59(57)67(47-34-35-55-51(40-47)50-22-11-14-25-54(50)63(55)52-23-12-9-20-48(52)49-21-10-13-24-53(49)63)61-27-15-26-60(62(61)64)66(58)46-32-30-45(31-33-46)65(43-16-5-3-6-17-43)44-18-7-4-8-19-44/h3-40H,1-2H3
• InChIKey: WDURSQHUBLDJFK-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 4-[4,18-dimethyl-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(21),10,12,15(20),16,18-nonaen-8-yl]-N,N-diphenylaniline?

The IUPAC name of 4-[4,18-dimethyl-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(21),10,12,15(20),16,18-nonaen-8-yl]-N,N-diphenylaniline (CID 165103154) is 4-[4,18-dimethyl-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(21),10,12,15(20),16,18-nonaen-8-yl]-N,N-diphenylaniline.

What is the SMILES notation for 4-[4,18-dimethyl-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(21),10,12,15(20),16,18-nonaen-8-yl]-N,N-diphenylaniline?

The canonical SMILES for 4-[4,18-dimethyl-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(21),10,12,15(20),16,18-nonaen-8-yl]-N,N-diphenylaniline is Cc1ccc2c(c1)B1c3cc(C)ccc3N(c3ccc4c(c3)-c3ccccc3C43c4ccccc4-c4ccccc43)c3cccc(c31)N2c1ccc(N(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 4-[4,18-dimethyl-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(21),10,12,15(20),16,18-nonaen-8-yl]-N,N-diphenylaniline?

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

What are the key properties of 4-[4,18-dimethyl-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(21),10,12,15(20),16,18-nonaen-8-yl]-N,N-diphenylaniline?

4-[4,18-dimethyl-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(21),10,12,15(20),16,18-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 4-[4,18-dimethyl-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(21),10,12,15(20),16,18-nonaen-8-yl]-N,N-diphenylaniline is sourced from PubChem (CID 165103154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).