11,18-ditert-butyl-14-(4-tert-butylphenyl)-N,N-diphenyl-8-spiro[cyclohexane-1,9'-fluorene]-2'-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(20),16,18-nonaen-5-amine

C66H66BN3 — CID 171764564

About 11,18-ditert-butyl-14-(4-tert-butylphenyl)-N,N-diphenyl-8-spiro[cyclohexane-1,9'-fluorene]-2'-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(20),16,18-nonaen-5-amine

11,18-ditert-butyl-14-(4-tert-butylphenyl)-N,N-diphenyl-8-spiro[cyclohexane-1,9'-fluorene]-2'-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(20),16,18-nonaen-5-amine (PubChem CID 171764564) has the molecular formula C66H66BN3 and a molecular weight of 912.09 g/mol. Its IUPAC name is 11,18-ditert-butyl-14-(4-tert-butylphenyl)-N,N-diphenyl-8-spiro[cyclohexane-1,9'-fluorene]-2'-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(20),16,18-nonaen-5-amine.

Molecular Properties

• Compound Name: 11,18-ditert-butyl-14-(4-tert-butylphenyl)-N,N-diphenyl-8-spiro[cyclohexane-1,9'-fluorene]-2'-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(20),16,18-nonaen-5-amine
• PubChem CID: 171764564
• Molecular Formula: C66H66BN3
• Molecular Weight: 912.09 g/mol
• Exact Mass: 911.53
• IUPAC Name: 11,18-ditert-butyl-14-(4-tert-butylphenyl)-N,N-diphenyl-8-spiro[cyclohexane-1,9'-fluorene]-2'-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(20),16,18-nonaen-5-amine
• SMILES: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4ccc(N(c5ccccc5)c5ccccc5)cc4N(c4ccc5c(c4)C4(CCCCC4)c4ccccc4-5)c4cc(C(C)(C)C)cc2c43)cc1
• InChI: InChI=1S/C66H66BN3/c1-63(2,3)44-27-30-49(31-28-44)69-58-36-29-45(64(4,5)6)39-57(58)67-56-35-33-51(68(47-21-13-10-14-22-47)48-23-15-11-16-24-48)43-59(56)70(61-41-46(65(7,8)9)40-60(69)62(61)67)50-32-34-53-52-25-17-18-26-54(52)66(55(53)42-50)37-19-12-20-38-66/h10-11,13-18,21-36,39-43H,12,19-20,37-38H2,1-9H3
• InChIKey: MWDZHYDQWOYVEJ-UHFFFAOYSA-N
• XLogP: 16.36
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	912.09
LogP ≤ 5	16.36
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 11,18-ditert-butyl-14-(4-tert-butylphenyl)-N,N-diphenyl-8-spiro[cyclohexane-1,9'-fluorene]-2'-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(20),16,18-nonaen-5-amine?

The IUPAC name of 11,18-ditert-butyl-14-(4-tert-butylphenyl)-N,N-diphenyl-8-spiro[cyclohexane-1,9'-fluorene]-2'-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(20),16,18-nonaen-5-amine (CID 171764564) is 11,18-ditert-butyl-14-(4-tert-butylphenyl)-N,N-diphenyl-8-spiro[cyclohexane-1,9'-fluorene]-2'-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(20),16,18-nonaen-5-amine.

What is the SMILES notation for 11,18-ditert-butyl-14-(4-tert-butylphenyl)-N,N-diphenyl-8-spiro[cyclohexane-1,9'-fluorene]-2'-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(20),16,18-nonaen-5-amine?

The canonical SMILES for 11,18-ditert-butyl-14-(4-tert-butylphenyl)-N,N-diphenyl-8-spiro[cyclohexane-1,9'-fluorene]-2'-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(20),16,18-nonaen-5-amine is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4ccc(N(c5ccccc5)c5ccccc5)cc4N(c4ccc5c(c4)C4(CCCCC4)c4ccccc4-5)c4cc(C(C)(C)C)cc2c43)cc1.

What is the InChIKey of 11,18-ditert-butyl-14-(4-tert-butylphenyl)-N,N-diphenyl-8-spiro[cyclohexane-1,9'-fluorene]-2'-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(20),16,18-nonaen-5-amine?

The InChIKey is MWDZHYDQWOYVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H66BN3/c1-63(2,3)44-27-30-49(31-28-44)69-58-36-29-45(64(4,5)6)39-57(58)67-56-35-33-51(68(47-21-13-10-14-22-47)48-23-15-11-16-24-48)43-59(56)70(61-41-46(65(7,8)9)40-60(69)62(61)67)50-32-34-53-52-25-17-18-26-54(52)66(55(53)42-50)37-19-12-20-38-66/h10-11,13-18,21-36,39-43H,12,19-20,37-38H2,1-9H3.

What are the key properties of 11,18-ditert-butyl-14-(4-tert-butylphenyl)-N,N-diphenyl-8-spiro[cyclohexane-1,9'-fluorene]-2'-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(20),16,18-nonaen-5-amine?

11,18-ditert-butyl-14-(4-tert-butylphenyl)-N,N-diphenyl-8-spiro[cyclohexane-1,9'-fluorene]-2'-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(20),16,18-nonaen-5-amine has a molecular weight of 912.09 g/mol, XLogP of 16.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11,18-ditert-butyl-14-(4-tert-butylphenyl)-N,N-diphenyl-8-spiro[cyclohexane-1,9'-fluorene]-2'-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(20),16,18-nonaen-5-amine is sourced from PubChem (CID 171764564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).