5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-[5,5,8,8-tetramethyl-3-(4-methylphenyl)-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

C72H85BN2O — CID 174096628

About 5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-[5,5,8,8-tetramethyl-3-(4-methylphenyl)-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-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-[5,5,8,8-tetramethyl-3-(4-methylphenyl)-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 174096628) has the molecular formula C72H85BN2O and a molecular weight of 1005.30 g/mol. Its IUPAC name is 5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-[5,5,8,8-tetramethyl-3-(4-methylphenyl)-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-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-[5,5,8,8-tetramethyl-3-(4-methylphenyl)-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: 174096628
• Molecular Formula: C72H85BN2O
• Molecular Weight: 1005.30 g/mol
• Exact Mass: 1004.68
• IUPAC Name: 5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-[5,5,8,8-tetramethyl-3-(4-methylphenyl)-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: Cc1ccc(-c2cc3c(cc2N2c4cc5c(cc4B4c6oc7cc8c(cc7c6N(c6ccc7c(c6)C(C)(C)CCC7(C)C)c6cc(C)cc2c64)C(C)(C)CCC8(C)C)C(C)(C)CCC5(C)C)C(C)(C)CCC3(C)C)cc1
• InChI: InChI=1S/C72H85BN2O/c1-42-19-21-44(22-20-42)46-36-50-53(70(13,14)30-27-67(50,7)8)39-57(46)75-58-40-54-52(69(11,12)29-31-71(54,15)16)38-56(58)73-62-59(33-43(2)34-60(62)75)74(45-23-24-48-49(35-45)66(5,6)26-25-65(48,3)4)63-47-37-51-55(41-61(47)76-64(63)73)72(17,18)32-28-68(51,9)10/h19-24,33-41H,25-32H2,1-18H3
• InChIKey: FDWHSYPXIAHGDE-UHFFFAOYSA-N
• XLogP: 18.20
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1005.30
LogP ≤ 5	18.20
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 5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-[5,5,8,8-tetramethyl-3-(4-methylphenyl)-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-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-[5,5,8,8-tetramethyl-3-(4-methylphenyl)-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 174096628) is 5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-[5,5,8,8-tetramethyl-3-(4-methylphenyl)-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-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-[5,5,8,8-tetramethyl-3-(4-methylphenyl)-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-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-[5,5,8,8-tetramethyl-3-(4-methylphenyl)-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 Cc1ccc(-c2cc3c(cc2N2c4cc5c(cc4B4c6oc7cc8c(cc7c6N(c6ccc7c(c6)C(C)(C)CCC7(C)C)c6cc(C)cc2c64)C(C)(C)CCC8(C)C)C(C)(C)CCC5(C)C)C(C)(C)CCC3(C)C)cc1.

What is the InChIKey of 5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-[5,5,8,8-tetramethyl-3-(4-methylphenyl)-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 FDWHSYPXIAHGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H85BN2O/c1-42-19-21-44(22-20-42)46-36-50-53(70(13,14)30-27-67(50,7)8)39-57(46)75-58-40-54-52(69(11,12)29-31-71(54,15)16)38-56(58)73-62-59(33-43(2)34-60(62)75)74(45-23-24-48-49(35-45)66(5,6)26-25-65(48,3)4)63-47-37-51-55(41-61(47)76-64(63)73)72(17,18)32-28-68(51,9)10/h19-24,33-41H,25-32H2,1-18H3.

What are the key properties of 5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-[5,5,8,8-tetramethyl-3-(4-methylphenyl)-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-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-[5,5,8,8-tetramethyl-3-(4-methylphenyl)-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 1005.30 g/mol, XLogP of 18.20, 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-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-[5,5,8,8-tetramethyl-3-(4-methylphenyl)-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 174096628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).