19-(9,9-dimethylfluoren-1-yl)-12,12,28-trimethyl-22-phenyl-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

C53H41BN2 — CID 174123222

About 19-(9,9-dimethylfluoren-1-yl)-12,12,28-trimethyl-22-phenyl-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)-12,12,28-trimethyl-22-phenyl-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 174123222) has the molecular formula C53H41BN2 and a molecular weight of 716.74 g/mol. Its IUPAC name is 19-(9,9-dimethylfluoren-1-yl)-12,12,28-trimethyl-22-phenyl-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)-12,12,28-trimethyl-22-phenyl-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: 174123222
• Molecular Formula: C53H41BN2
• Molecular Weight: 716.74 g/mol
• Exact Mass: 716.34
• IUPAC Name: 19-(9,9-dimethylfluoren-1-yl)-12,12,28-trimethyl-22-phenyl-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: Cc1cc2c3c(c1)N1c4cc5ccccc5cc4C(C)(C)c4cccc(c41)B3N(c1cccc3c1C(C)(C)c1ccccc1-3)c1cc(-c3ccccc3)ccc1-2
• InChI: InChI=1S/C53H41BN2/c1-32-27-40-38-26-25-36(33-15-7-6-8-16-33)30-46(38)56(45-24-13-20-39-37-19-11-12-21-41(37)53(4,5)49(39)45)54-44-23-14-22-42-51(44)55(48(28-32)50(40)54)47-31-35-18-10-9-17-34(35)29-43(47)52(42,2)3/h6-31H,1-5H3
• InChIKey: PUKJBOZEGHVMLZ-UHFFFAOYSA-N
• XLogP: 12.47
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.74
LogP ≤ 5	12.47
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)-12,12,28-trimethyl-22-phenyl-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)-12,12,28-trimethyl-22-phenyl-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 174123222) is 19-(9,9-dimethylfluoren-1-yl)-12,12,28-trimethyl-22-phenyl-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)-12,12,28-trimethyl-22-phenyl-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)-12,12,28-trimethyl-22-phenyl-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 Cc1cc2c3c(c1)N1c4cc5ccccc5cc4C(C)(C)c4cccc(c41)B3N(c1cccc3c1C(C)(C)c1ccccc1-3)c1cc(-c3ccccc3)ccc1-2.

What is the InChIKey of 19-(9,9-dimethylfluoren-1-yl)-12,12,28-trimethyl-22-phenyl-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 PUKJBOZEGHVMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H41BN2/c1-32-27-40-38-26-25-36(33-15-7-6-8-16-33)30-46(38)56(45-24-13-20-39-37-19-11-12-21-41(37)53(4,5)49(39)45)54-44-23-14-22-42-51(44)55(48(28-32)50(40)54)47-31-35-18-10-9-17-34(35)29-43(47)52(42,2)3/h6-31H,1-5H3.

What are the key properties of 19-(9,9-dimethylfluoren-1-yl)-12,12,28-trimethyl-22-phenyl-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)-12,12,28-trimethyl-22-phenyl-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 716.74 g/mol, XLogP of 12.47, 2 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)-12,12,28-trimethyl-22-phenyl-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 174123222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).