4-(12,18-dimethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19,21,23-undecaen-16-yl)-8,18-dimethyl-8,18-diaza-1-borahexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-2(7),3,5,9(25),10,12,14,16,19,21,23-undecaene

C48H36B2N4 — CID 175619854

About 4-(12,18-dimethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19,21,23-undecaen-16-yl)-8,18-dimethyl-8,18-diaza-1-borahexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-2(7),3,5,9(25),10,12,14,16,19,21,23-undecaene

4-(12,18-dimethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19,21,23-undecaen-16-yl)-8,18-dimethyl-8,18-diaza-1-borahexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-2(7),3,5,9(25),10,12,14,16,19,21,23-undecaene (PubChem CID 175619854) has the molecular formula C48H36B2N4 and a molecular weight of 690.47 g/mol. Its IUPAC name is 4-(12,18-dimethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19,21,23-undecaen-16-yl)-8,18-dimethyl-8,18-diaza-1-borahexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-2(7),3,5,9(25),10,12,14,16,19,21,23-undecaene.

Molecular Properties

• Compound Name: 4-(12,18-dimethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19,21,23-undecaen-16-yl)-8,18-dimethyl-8,18-diaza-1-borahexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-2(7),3,5,9(25),10,12,14,16,19,21,23-undecaene
• PubChem CID: 175619854
• Molecular Formula: C48H36B2N4
• Molecular Weight: 690.47 g/mol
• Exact Mass: 690.31
• IUPAC Name: 4-(12,18-dimethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19,21,23-undecaen-16-yl)-8,18-dimethyl-8,18-diaza-1-borahexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-2(7),3,5,9(25),10,12,14,16,19,21,23-undecaene
• SMILES: CN1c2ccccc2B2c3cc(-c4ccc5c6c4N(C)c4ccccc4B6c4ccc6ccccc6c4N5C)ccc3N(C)c3c2c1cc1ccccc31
• InChI: InChI=1S/C48H36B2N4/c1-51-39-19-11-9-17-35(39)50-38-27-31(22-25-41(38)53(3)47-33-16-8-6-14-30(33)28-43(51)45(47)50)34-23-26-42-44-48(34)52(2)40-20-12-10-18-36(40)49(44)37-24-21-29-13-5-7-15-32(29)46(37)54(42)4/h5-28H,1-4H3
• InChIKey: BERQBZBLLHNCBB-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.47
LogP ≤ 5	7.02
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 4-(12,18-dimethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19,21,23-undecaen-16-yl)-8,18-dimethyl-8,18-diaza-1-borahexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-2(7),3,5,9(25),10,12,14,16,19,21,23-undecaene?

The IUPAC name of 4-(12,18-dimethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19,21,23-undecaen-16-yl)-8,18-dimethyl-8,18-diaza-1-borahexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-2(7),3,5,9(25),10,12,14,16,19,21,23-undecaene (CID 175619854) is 4-(12,18-dimethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19,21,23-undecaen-16-yl)-8,18-dimethyl-8,18-diaza-1-borahexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-2(7),3,5,9(25),10,12,14,16,19,21,23-undecaene.

What is the SMILES notation for 4-(12,18-dimethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19,21,23-undecaen-16-yl)-8,18-dimethyl-8,18-diaza-1-borahexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-2(7),3,5,9(25),10,12,14,16,19,21,23-undecaene?

The canonical SMILES for 4-(12,18-dimethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19,21,23-undecaen-16-yl)-8,18-dimethyl-8,18-diaza-1-borahexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-2(7),3,5,9(25),10,12,14,16,19,21,23-undecaene is CN1c2ccccc2B2c3cc(-c4ccc5c6c4N(C)c4ccccc4B6c4ccc6ccccc6c4N5C)ccc3N(C)c3c2c1cc1ccccc31.

What is the InChIKey of 4-(12,18-dimethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19,21,23-undecaen-16-yl)-8,18-dimethyl-8,18-diaza-1-borahexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-2(7),3,5,9(25),10,12,14,16,19,21,23-undecaene?

The InChIKey is BERQBZBLLHNCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36B2N4/c1-51-39-19-11-9-17-35(39)50-38-27-31(22-25-41(38)53(3)47-33-16-8-6-14-30(33)28-43(51)45(47)50)34-23-26-42-44-48(34)52(2)40-20-12-10-18-36(40)49(44)37-24-21-29-13-5-7-15-32(29)46(37)54(42)4/h5-28H,1-4H3.

What are the key properties of 4-(12,18-dimethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19,21,23-undecaen-16-yl)-8,18-dimethyl-8,18-diaza-1-borahexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-2(7),3,5,9(25),10,12,14,16,19,21,23-undecaene?

4-(12,18-dimethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19,21,23-undecaen-16-yl)-8,18-dimethyl-8,18-diaza-1-borahexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-2(7),3,5,9(25),10,12,14,16,19,21,23-undecaene has a molecular weight of 690.47 g/mol, XLogP of 7.02, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(12,18-dimethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19,21,23-undecaen-16-yl)-8,18-dimethyl-8,18-diaza-1-borahexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-2(7),3,5,9(25),10,12,14,16,19,21,23-undecaene is sourced from PubChem (CID 175619854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).