5,5,8,8,15,23,23,26,26-nonamethyl-18-phenanthren-3-yl-12-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene

C71H73BN2O — CID 167373833

About 5,5,8,8,15,23,23,26,26-nonamethyl-18-phenanthren-3-yl-12-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene

5,5,8,8,15,23,23,26,26-nonamethyl-18-phenanthren-3-yl-12-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene (PubChem CID 167373833) has the molecular formula C71H73BN2O and a molecular weight of 981.19 g/mol. Its IUPAC name is 5,5,8,8,15,23,23,26,26-nonamethyl-18-phenanthren-3-yl-12-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene.

Molecular Properties

• Compound Name: 5,5,8,8,15,23,23,26,26-nonamethyl-18-phenanthren-3-yl-12-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene
• PubChem CID: 167373833
• Molecular Formula: C71H73BN2O
• Molecular Weight: 981.19 g/mol
• Exact Mass: 980.58
• IUPAC Name: 5,5,8,8,15,23,23,26,26-nonamethyl-18-phenanthren-3-yl-12-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc4ccc5ccccc5c4c1)c1c(oc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1cc3c(cc1N2c1cc2c(cc1-c1ccccc1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C71H73BN2O/c1-42-33-60-63-61(34-42)74(58-39-54-51(66(2,3)27-30-69(54,8)9)36-49(58)43-19-15-14-16-20-43)59-40-55-53(68(6,7)29-31-70(55,10)11)38-57(59)72(63)65-64(50-37-52-56(41-62(50)75-65)71(12,13)32-28-67(52,4)5)73(60)46-26-25-45-24-23-44-21-17-18-22-47(44)48(45)35-46/h14-26,33-41H,27-32H2,1-13H3
• InChIKey: MYHJVPLFQNXUCI-UHFFFAOYSA-N
• XLogP: 17.84
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	981.19
LogP ≤ 5	17.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,5,8,8,15,23,23,26,26-nonamethyl-18-phenanthren-3-yl-12-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene?

The IUPAC name of 5,5,8,8,15,23,23,26,26-nonamethyl-18-phenanthren-3-yl-12-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene (CID 167373833) is 5,5,8,8,15,23,23,26,26-nonamethyl-18-phenanthren-3-yl-12-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene.

What is the SMILES notation for 5,5,8,8,15,23,23,26,26-nonamethyl-18-phenanthren-3-yl-12-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene?

The canonical SMILES for 5,5,8,8,15,23,23,26,26-nonamethyl-18-phenanthren-3-yl-12-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene is Cc1cc2c3c(c1)N(c1ccc4ccc5ccccc5c4c1)c1c(oc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1cc3c(cc1N2c1cc2c(cc1-c1ccccc1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C.

What is the InChIKey of 5,5,8,8,15,23,23,26,26-nonamethyl-18-phenanthren-3-yl-12-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene?

The InChIKey is MYHJVPLFQNXUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H73BN2O/c1-42-33-60-63-61(34-42)74(58-39-54-51(66(2,3)27-30-69(54,8)9)36-49(58)43-19-15-14-16-20-43)59-40-55-53(68(6,7)29-31-70(55,10)11)38-57(59)72(63)65-64(50-37-52-56(41-62(50)75-65)71(12,13)32-28-67(52,4)5)73(60)46-26-25-45-24-23-44-21-17-18-22-47(44)48(45)35-46/h14-26,33-41H,27-32H2,1-13H3.

What are the key properties of 5,5,8,8,15,23,23,26,26-nonamethyl-18-phenanthren-3-yl-12-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene?

5,5,8,8,15,23,23,26,26-nonamethyl-18-phenanthren-3-yl-12-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene has a molecular weight of 981.19 g/mol, XLogP of 17.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5,8,8,15,23,23,26,26-nonamethyl-18-phenanthren-3-yl-12-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene is sourced from PubChem (CID 167373833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).