11-(3,5-ditert-butylphenyl)-N,N,35-triphenylspiro[2,11,35-triaza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.012,17.022,34.024,32.025,30.036,40.020,41]hentetraconta-1(40),3,5,7,9(41),10(18),12,14,16,19,22,24(32),25,27,29,33,36,38-octadecaene-31,9'-fluorene]-38-amine

C81H61BN4 — CID 176844074

About 11-(3,5-ditert-butylphenyl)-N,N,35-triphenylspiro[2,11,35-triaza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.012,17.022,34.024,32.025,30.036,40.020,41]hentetraconta-1(40),3,5,7,9(41),10(18),12,14,16,19,22,24(32),25,27,29,33,36,38-octadecaene-31,9'-fluorene]-38-amine

11-(3,5-ditert-butylphenyl)-N,N,35-triphenylspiro[2,11,35-triaza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.012,17.022,34.024,32.025,30.036,40.020,41]hentetraconta-1(40),3,5,7,9(41),10(18),12,14,16,19,22,24(32),25,27,29,33,36,38-octadecaene-31,9'-fluorene]-38-amine (PubChem CID 176844074) has the molecular formula C81H61BN4 and a molecular weight of 1101.22 g/mol. Its IUPAC name is 11-(3,5-ditert-butylphenyl)-N,N,35-triphenylspiro[2,11,35-triaza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.012,17.022,34.024,32.025,30.036,40.020,41]hentetraconta-1(40),3,5,7,9(41),10(18),12,14,16,19,22,24(32),25,27,29,33,36,38-octadecaene-31,9'-fluorene]-38-amine.

Molecular Properties

• Compound Name: 11-(3,5-ditert-butylphenyl)-N,N,35-triphenylspiro[2,11,35-triaza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.012,17.022,34.024,32.025,30.036,40.020,41]hentetraconta-1(40),3,5,7,9(41),10(18),12,14,16,19,22,24(32),25,27,29,33,36,38-octadecaene-31,9'-fluorene]-38-amine
• PubChem CID: 176844074
• Molecular Formula: C81H61BN4
• Molecular Weight: 1101.22 g/mol
• Exact Mass: 1100.50
• IUPAC Name: 11-(3,5-ditert-butylphenyl)-N,N,35-triphenylspiro[2,11,35-triaza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.012,17.022,34.024,32.025,30.036,40.020,41]hentetraconta-1(40),3,5,7,9(41),10(18),12,14,16,19,22,24(32),25,27,29,33,36,38-octadecaene-31,9'-fluorene]-38-amine
• SMILES: CC(C)(C)c1cc(-n2c3ccccc3c3cc4c5c(c6ccccc6n5-c5cc(N(c6ccccc6)c6ccccc6)cc6c5B4c4cc5c(cc4N6c4ccccc4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)c32)cc(C(C)(C)C)c1
• InChI: InChI=1S/C81H61BN4/c1-79(2,3)50-42-51(80(4,5)6)44-55(43-50)85-70-40-24-19-35-60(70)63-48-69-78-75(77(63)85)61-36-20-25-41-71(61)86(78)74-46-56(83(52-26-10-7-11-27-52)53-28-12-8-13-29-53)45-73-76(74)82(69)68-47-62-59-34-18-23-39-66(59)81(67(62)49-72(68)84(73)54-30-14-9-15-31-54)64-37-21-16-32-57(64)58-33-17-22-38-65(58)81/h7-49H,1-6H3
• InChIKey: RVQOLLPQNKABGD-UHFFFAOYSA-N
• XLogP: 18.90
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1101.22
LogP ≤ 5	18.90
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-(3,5-ditert-butylphenyl)-N,N,35-triphenylspiro[2,11,35-triaza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.012,17.022,34.024,32.025,30.036,40.020,41]hentetraconta-1(40),3,5,7,9(41),10(18),12,14,16,19,22,24(32),25,27,29,33,36,38-octadecaene-31,9'-fluorene]-38-amine?

The IUPAC name of 11-(3,5-ditert-butylphenyl)-N,N,35-triphenylspiro[2,11,35-triaza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.012,17.022,34.024,32.025,30.036,40.020,41]hentetraconta-1(40),3,5,7,9(41),10(18),12,14,16,19,22,24(32),25,27,29,33,36,38-octadecaene-31,9'-fluorene]-38-amine (CID 176844074) is 11-(3,5-ditert-butylphenyl)-N,N,35-triphenylspiro[2,11,35-triaza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.012,17.022,34.024,32.025,30.036,40.020,41]hentetraconta-1(40),3,5,7,9(41),10(18),12,14,16,19,22,24(32),25,27,29,33,36,38-octadecaene-31,9'-fluorene]-38-amine.

What is the SMILES notation for 11-(3,5-ditert-butylphenyl)-N,N,35-triphenylspiro[2,11,35-triaza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.012,17.022,34.024,32.025,30.036,40.020,41]hentetraconta-1(40),3,5,7,9(41),10(18),12,14,16,19,22,24(32),25,27,29,33,36,38-octadecaene-31,9'-fluorene]-38-amine?

The canonical SMILES for 11-(3,5-ditert-butylphenyl)-N,N,35-triphenylspiro[2,11,35-triaza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.012,17.022,34.024,32.025,30.036,40.020,41]hentetraconta-1(40),3,5,7,9(41),10(18),12,14,16,19,22,24(32),25,27,29,33,36,38-octadecaene-31,9'-fluorene]-38-amine is CC(C)(C)c1cc(-n2c3ccccc3c3cc4c5c(c6ccccc6n5-c5cc(N(c6ccccc6)c6ccccc6)cc6c5B4c4cc5c(cc4N6c4ccccc4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)c32)cc(C(C)(C)C)c1.

What is the InChIKey of 11-(3,5-ditert-butylphenyl)-N,N,35-triphenylspiro[2,11,35-triaza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.012,17.022,34.024,32.025,30.036,40.020,41]hentetraconta-1(40),3,5,7,9(41),10(18),12,14,16,19,22,24(32),25,27,29,33,36,38-octadecaene-31,9'-fluorene]-38-amine?

The InChIKey is RVQOLLPQNKABGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H61BN4/c1-79(2,3)50-42-51(80(4,5)6)44-55(43-50)85-70-40-24-19-35-60(70)63-48-69-78-75(77(63)85)61-36-20-25-41-71(61)86(78)74-46-56(83(52-26-10-7-11-27-52)53-28-12-8-13-29-53)45-73-76(74)82(69)68-47-62-59-34-18-23-39-66(59)81(67(62)49-72(68)84(73)54-30-14-9-15-31-54)64-37-21-16-32-57(64)58-33-17-22-38-65(58)81/h7-49H,1-6H3.

What are the key properties of 11-(3,5-ditert-butylphenyl)-N,N,35-triphenylspiro[2,11,35-triaza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.012,17.022,34.024,32.025,30.036,40.020,41]hentetraconta-1(40),3,5,7,9(41),10(18),12,14,16,19,22,24(32),25,27,29,33,36,38-octadecaene-31,9'-fluorene]-38-amine?

11-(3,5-ditert-butylphenyl)-N,N,35-triphenylspiro[2,11,35-triaza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.012,17.022,34.024,32.025,30.036,40.020,41]hentetraconta-1(40),3,5,7,9(41),10(18),12,14,16,19,22,24(32),25,27,29,33,36,38-octadecaene-31,9'-fluorene]-38-amine has a molecular weight of 1101.22 g/mol, XLogP of 18.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(3,5-ditert-butylphenyl)-N,N,35-triphenylspiro[2,11,35-triaza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.012,17.022,34.024,32.025,30.036,40.020,41]hentetraconta-1(40),3,5,7,9(41),10(18),12,14,16,19,22,24(32),25,27,29,33,36,38-octadecaene-31,9'-fluorene]-38-amine is sourced from PubChem (CID 176844074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).