19-(9,9-dimethylfluoren-1-yl)-12,12-dimethyl-22,28-diphenyl-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2,4,6,8,10,13,15,17(31),20(25),21,23,26(32),27,29-tetradecaene

C58H43BN2 — CID 174123231

About 19-(9,9-dimethylfluoren-1-yl)-12,12-dimethyl-22,28-diphenyl-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2,4,6,8,10,13,15,17(31),20(25),21,23,26(32),27,29-tetradecaene

19-(9,9-dimethylfluoren-1-yl)-12,12-dimethyl-22,28-diphenyl-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2,4,6,8,10,13,15,17(31),20(25),21,23,26(32),27,29-tetradecaene (PubChem CID 174123231) has the molecular formula C58H43BN2 and a molecular weight of 778.81 g/mol. Its IUPAC name is 19-(9,9-dimethylfluoren-1-yl)-12,12-dimethyl-22,28-diphenyl-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2,4,6,8,10,13,15,17(31),20(25),21,23,26(32),27,29-tetradecaene.

Molecular Properties

• Compound Name: 19-(9,9-dimethylfluoren-1-yl)-12,12-dimethyl-22,28-diphenyl-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2,4,6,8,10,13,15,17(31),20(25),21,23,26(32),27,29-tetradecaene
• PubChem CID: 174123231
• Molecular Formula: C58H43BN2
• Molecular Weight: 778.81 g/mol
• Exact Mass: 778.35
• IUPAC Name: 19-(9,9-dimethylfluoren-1-yl)-12,12-dimethyl-22,28-diphenyl-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2,4,6,8,10,13,15,17(31),20(25),21,23,26(32),27,29-tetradecaene
• SMILES: CC1(C)c2cc3ccccc3cc2N2c3cc(-c4ccccc4)cc4c3B(c3cccc1c32)N(c1cccc2c1C(C)(C)c1ccccc1-2)c1cc(-c2ccccc2)ccc1-4
• InChI: InChI=1S/C58H43BN2/c1-57(2)47-26-16-27-49-56(47)60(52-34-39-22-12-11-21-38(39)32-48(52)57)53-35-41(37-19-9-6-10-20-37)31-45-43-30-29-40(36-17-7-5-8-18-36)33-51(43)61(59(49)55(45)53)50-28-15-24-44-42-23-13-14-25-46(42)58(3,4)54(44)50/h5-35H,1-4H3
• InChIKey: ZVMFATNXHDLVPX-UHFFFAOYSA-N
• XLogP: 13.83
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.81
LogP ≤ 5	13.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 19-(9,9-dimethylfluoren-1-yl)-12,12-dimethyl-22,28-diphenyl-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2,4,6,8,10,13,15,17(31),20(25),21,23,26(32),27,29-tetradecaene?

The IUPAC name of 19-(9,9-dimethylfluoren-1-yl)-12,12-dimethyl-22,28-diphenyl-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2,4,6,8,10,13,15,17(31),20(25),21,23,26(32),27,29-tetradecaene (CID 174123231) is 19-(9,9-dimethylfluoren-1-yl)-12,12-dimethyl-22,28-diphenyl-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2,4,6,8,10,13,15,17(31),20(25),21,23,26(32),27,29-tetradecaene.

What is the SMILES notation for 19-(9,9-dimethylfluoren-1-yl)-12,12-dimethyl-22,28-diphenyl-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2,4,6,8,10,13,15,17(31),20(25),21,23,26(32),27,29-tetradecaene?

The canonical SMILES for 19-(9,9-dimethylfluoren-1-yl)-12,12-dimethyl-22,28-diphenyl-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2,4,6,8,10,13,15,17(31),20(25),21,23,26(32),27,29-tetradecaene is CC1(C)c2cc3ccccc3cc2N2c3cc(-c4ccccc4)cc4c3B(c3cccc1c32)N(c1cccc2c1C(C)(C)c1ccccc1-2)c1cc(-c2ccccc2)ccc1-4.

What is the InChIKey of 19-(9,9-dimethylfluoren-1-yl)-12,12-dimethyl-22,28-diphenyl-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2,4,6,8,10,13,15,17(31),20(25),21,23,26(32),27,29-tetradecaene?

The InChIKey is ZVMFATNXHDLVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H43BN2/c1-57(2)47-26-16-27-49-56(47)60(52-34-39-22-12-11-21-38(39)32-48(52)57)53-35-41(37-19-9-6-10-20-37)31-45-43-30-29-40(36-17-7-5-8-18-36)33-51(43)61(59(49)55(45)53)50-28-15-24-44-42-23-13-14-25-46(42)58(3,4)54(44)50/h5-35H,1-4H3.

What are the key properties of 19-(9,9-dimethylfluoren-1-yl)-12,12-dimethyl-22,28-diphenyl-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2,4,6,8,10,13,15,17(31),20(25),21,23,26(32),27,29-tetradecaene?

19-(9,9-dimethylfluoren-1-yl)-12,12-dimethyl-22,28-diphenyl-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2,4,6,8,10,13,15,17(31),20(25),21,23,26(32),27,29-tetradecaene has a molecular weight of 778.81 g/mol, XLogP of 13.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 19-(9,9-dimethylfluoren-1-yl)-12,12-dimethyl-22,28-diphenyl-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2,4,6,8,10,13,15,17(31),20(25),21,23,26(32),27,29-tetradecaene is sourced from PubChem (CID 174123231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).