2',38-bis(3,5-ditert-butylphenyl)-7'-[4-(3,5-ditert-butylphenyl)phenyl]-11-(2,6-diphenylphenyl)spiro[35-oxa-2,11-diaza-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]

C115H103BN2O — CID 176844158

About 2',38-bis(3,5-ditert-butylphenyl)-7'-[4-(3,5-ditert-butylphenyl)phenyl]-11-(2,6-diphenylphenyl)spiro[35-oxa-2,11-diaza-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]

2',38-bis(3,5-ditert-butylphenyl)-7'-[4-(3,5-ditert-butylphenyl)phenyl]-11-(2,6-diphenylphenyl)spiro[35-oxa-2,11-diaza-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] (PubChem CID 176844158) has the molecular formula C115H103BN2O and a molecular weight of 1539.91 g/mol. Its IUPAC name is 2',38-bis(3,5-ditert-butylphenyl)-7'-[4-(3,5-ditert-butylphenyl)phenyl]-11-(2,6-diphenylphenyl)spiro[35-oxa-2,11-diaza-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].

Molecular Properties

• Compound Name: 2',38-bis(3,5-ditert-butylphenyl)-7'-[4-(3,5-ditert-butylphenyl)phenyl]-11-(2,6-diphenylphenyl)spiro[35-oxa-2,11-diaza-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]
• PubChem CID: 176844158
• Molecular Formula: C115H103BN2O
• Molecular Weight: 1539.91 g/mol
• Exact Mass: 1538.82
• IUPAC Name: 2',38-bis(3,5-ditert-butylphenyl)-7'-[4-(3,5-ditert-butylphenyl)phenyl]-11-(2,6-diphenylphenyl)spiro[35-oxa-2,11-diaza-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]
• SMILES: CC(C)(C)c1cc(-c2ccc(-c3ccc4c(c3)C3(c5ccccc5-c5cc6c(cc53)Oc3cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc5c3B6c3cc6c7ccccc7n(-c7c(-c8ccccc8)cccc7-c7ccccc7)c6c6c7ccccc7n-5c36)c3cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)ccc3-4)cc2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C115H103BN2O/c1-109(2,3)78-52-74(53-79(62-78)110(4,5)6)69-46-44-68(45-47-69)72-48-50-87-88-51-49-73(75-54-80(111(7,8)9)63-81(55-75)112(10,11)12)59-95(88)115(94(87)58-72)93-41-28-25-36-86(93)91-65-97-102(67-96(91)115)119-103-61-77(76-56-82(113(13,14)15)64-83(57-76)114(16,17)18)60-101-105(103)116(97)98-66-92-89-37-26-29-42-99(89)118(107(92)104-90-38-27-30-43-100(90)117(101)108(98)104)106-84(70-32-21-19-22-33-70)39-31-40-85(106)71-34-23-20-24-35-71/h19-67H,1-18H3
• InChIKey: VGQRWLBJGDFYLV-UHFFFAOYSA-N
• XLogP: 28.95
• TPSA: 19.09 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1539.91
LogP ≤ 5	28.95
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 2',38-bis(3,5-ditert-butylphenyl)-7'-[4-(3,5-ditert-butylphenyl)phenyl]-11-(2,6-diphenylphenyl)spiro[35-oxa-2,11-diaza-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]?

The IUPAC name of 2',38-bis(3,5-ditert-butylphenyl)-7'-[4-(3,5-ditert-butylphenyl)phenyl]-11-(2,6-diphenylphenyl)spiro[35-oxa-2,11-diaza-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] (CID 176844158) is 2',38-bis(3,5-ditert-butylphenyl)-7'-[4-(3,5-ditert-butylphenyl)phenyl]-11-(2,6-diphenylphenyl)spiro[35-oxa-2,11-diaza-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].

What is the SMILES notation for 2',38-bis(3,5-ditert-butylphenyl)-7'-[4-(3,5-ditert-butylphenyl)phenyl]-11-(2,6-diphenylphenyl)spiro[35-oxa-2,11-diaza-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]?

The canonical SMILES for 2',38-bis(3,5-ditert-butylphenyl)-7'-[4-(3,5-ditert-butylphenyl)phenyl]-11-(2,6-diphenylphenyl)spiro[35-oxa-2,11-diaza-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] is CC(C)(C)c1cc(-c2ccc(-c3ccc4c(c3)C3(c5ccccc5-c5cc6c(cc53)Oc3cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc5c3B6c3cc6c7ccccc7n(-c7c(-c8ccccc8)cccc7-c7ccccc7)c6c6c7ccccc7n-5c36)c3cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)ccc3-4)cc2)cc(C(C)(C)C)c1.

What is the InChIKey of 2',38-bis(3,5-ditert-butylphenyl)-7'-[4-(3,5-ditert-butylphenyl)phenyl]-11-(2,6-diphenylphenyl)spiro[35-oxa-2,11-diaza-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]?

The InChIKey is VGQRWLBJGDFYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C115H103BN2O/c1-109(2,3)78-52-74(53-79(62-78)110(4,5)6)69-46-44-68(45-47-69)72-48-50-87-88-51-49-73(75-54-80(111(7,8)9)63-81(55-75)112(10,11)12)59-95(88)115(94(87)58-72)93-41-28-25-36-86(93)91-65-97-102(67-96(91)115)119-103-61-77(76-56-82(113(13,14)15)64-83(57-76)114(16,17)18)60-101-105(103)116(97)98-66-92-89-37-26-29-42-99(89)118(107(92)104-90-38-27-30-43-100(90)117(101)108(98)104)106-84(70-32-21-19-22-33-70)39-31-40-85(106)71-34-23-20-24-35-71/h19-67H,1-18H3.

What are the key properties of 2',38-bis(3,5-ditert-butylphenyl)-7'-[4-(3,5-ditert-butylphenyl)phenyl]-11-(2,6-diphenylphenyl)spiro[35-oxa-2,11-diaza-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]?

2',38-bis(3,5-ditert-butylphenyl)-7'-[4-(3,5-ditert-butylphenyl)phenyl]-11-(2,6-diphenylphenyl)spiro[35-oxa-2,11-diaza-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] has a molecular weight of 1539.91 g/mol, XLogP of 28.95, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2',38-bis(3,5-ditert-butylphenyl)-7'-[4-(3,5-ditert-butylphenyl)phenyl]-11-(2,6-diphenylphenyl)spiro[35-oxa-2,11-diaza-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] is sourced from PubChem (CID 176844158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).