9,9'-diphenyl-23,23'-spirobi[19-oxa-13-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2(34),3,5,7(12),8,10,14(33),15,17,20,22(30),24,26,28,31-pentadecaene]

C73H40B2N2O2 — CID 165164525

About 9,9'-diphenyl-23,23'-spirobi[19-oxa-13-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2(34),3,5,7(12),8,10,14(33),15,17,20,22(30),24,26,28,31-pentadecaene]

9,9'-diphenyl-23,23'-spirobi[19-oxa-13-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2(34),3,5,7(12),8,10,14(33),15,17,20,22(30),24,26,28,31-pentadecaene] (PubChem CID 165164525) has the molecular formula C73H40B2N2O2 and a molecular weight of 998.76 g/mol. Its IUPAC name is 9,9'-diphenyl-23,23'-spirobi[19-oxa-13-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2(34),3,5,7(12),8,10,14(33),15,17,20,22(30),24,26,28,31-pentadecaene].

Molecular Properties

• Compound Name: 9,9'-diphenyl-23,23'-spirobi[19-oxa-13-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2(34),3,5,7(12),8,10,14(33),15,17,20,22(30),24,26,28,31-pentadecaene]
• PubChem CID: 165164525
• Molecular Formula: C73H40B2N2O2
• Molecular Weight: 998.76 g/mol
• Exact Mass: 998.33
• IUPAC Name: 9,9'-diphenyl-23,23'-spirobi[19-oxa-13-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2(34),3,5,7(12),8,10,14(33),15,17,20,22(30),24,26,28,31-pentadecaene]
• SMILES: c1ccc(-c2ccc3c(c2)c2cccc4c2n3-c2cccc3c2B4c2cc4c(cc2O3)C2(c3ccccc3-4)c3ccccc3-c3cc4c(cc32)Oc2cccc3c2B4c2cccc4c5cc(-c6ccccc6)ccc5n-3c24)cc1
• InChI: InChI=1S/C73H40B2N2O2/c1-3-15-41(16-4-1)43-31-33-61-51(35-43)47-21-11-25-57-71(47)76(61)63-27-13-29-65-69(63)74(57)59-37-49-45-19-7-9-23-53(45)73(55(49)39-67(59)78-65)54-24-10-8-20-46(54)50-38-60-68(40-56(50)73)79-66-30-14-28-64-70(66)75(60)58-26-12-22-48-52-36-44(42-17-5-2-6-18-42)32-34-62(52)77(64)72(48)58/h1-40H
• InChIKey: IIWOMFDCLFUHQQ-UHFFFAOYSA-N
• XLogP: 13.43
• TPSA: 28.32 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	998.76
LogP ≤ 5	13.43
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 9,9'-diphenyl-23,23'-spirobi[19-oxa-13-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2(34),3,5,7(12),8,10,14(33),15,17,20,22(30),24,26,28,31-pentadecaene]?

The IUPAC name of 9,9'-diphenyl-23,23'-spirobi[19-oxa-13-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2(34),3,5,7(12),8,10,14(33),15,17,20,22(30),24,26,28,31-pentadecaene] (CID 165164525) is 9,9'-diphenyl-23,23'-spirobi[19-oxa-13-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2(34),3,5,7(12),8,10,14(33),15,17,20,22(30),24,26,28,31-pentadecaene].

What is the SMILES notation for 9,9'-diphenyl-23,23'-spirobi[19-oxa-13-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2(34),3,5,7(12),8,10,14(33),15,17,20,22(30),24,26,28,31-pentadecaene]?

The canonical SMILES for 9,9'-diphenyl-23,23'-spirobi[19-oxa-13-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2(34),3,5,7(12),8,10,14(33),15,17,20,22(30),24,26,28,31-pentadecaene] is c1ccc(-c2ccc3c(c2)c2cccc4c2n3-c2cccc3c2B4c2cc4c(cc2O3)C2(c3ccccc3-4)c3ccccc3-c3cc4c(cc32)Oc2cccc3c2B4c2cccc4c5cc(-c6ccccc6)ccc5n-3c24)cc1.

What is the InChIKey of 9,9'-diphenyl-23,23'-spirobi[19-oxa-13-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2(34),3,5,7(12),8,10,14(33),15,17,20,22(30),24,26,28,31-pentadecaene]?

The InChIKey is IIWOMFDCLFUHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H40B2N2O2/c1-3-15-41(16-4-1)43-31-33-61-51(35-43)47-21-11-25-57-71(47)76(61)63-27-13-29-65-69(63)74(57)59-37-49-45-19-7-9-23-53(45)73(55(49)39-67(59)78-65)54-24-10-8-20-46(54)50-38-60-68(40-56(50)73)79-66-30-14-28-64-70(66)75(60)58-26-12-22-48-52-36-44(42-17-5-2-6-18-42)32-34-62(52)77(64)72(48)58/h1-40H.

What are the key properties of 9,9'-diphenyl-23,23'-spirobi[19-oxa-13-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2(34),3,5,7(12),8,10,14(33),15,17,20,22(30),24,26,28,31-pentadecaene]?

9,9'-diphenyl-23,23'-spirobi[19-oxa-13-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2(34),3,5,7(12),8,10,14(33),15,17,20,22(30),24,26,28,31-pentadecaene] has a molecular weight of 998.76 g/mol, XLogP of 13.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9'-diphenyl-23,23'-spirobi[19-oxa-13-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2(34),3,5,7(12),8,10,14(33),15,17,20,22(30),24,26,28,31-pentadecaene] is sourced from PubChem (CID 165164525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).