12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.021,26]nonacosa-2(11),3,5,7,9,13(29),14,16,19,21,23,25,27-tridecaene;12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene;12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13(29),14,16,19,21,23,25,27-tridecaene;12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene

C112H84B4N8 — CID 165054757

About 12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.021,26]nonacosa-2(11),3,5,7,9,13(29),14,16,19,21,23,25,27-tridecaene;12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene;12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13(29),14,16,19,21,23,25,27-tridecaene;12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene

12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.021,26]nonacosa-2(11),3,5,7,9,13(29),14,16,19,21,23,25,27-tridecaene;12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene;12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13(29),14,16,19,21,23,25,27-tridecaene;12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene (PubChem CID 165054757) has the molecular formula C112H84B4N8 and a molecular weight of 1585.21 g/mol. Its IUPAC name is 12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.021,26]nonacosa-2(11),3,5,7,9,13(29),14,16,19,21,23,25,27-tridecaene;12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene;12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13(29),14,16,19,21,23,25,27-tridecaene;12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene.

Molecular Properties

• Compound Name: 12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.021,26]nonacosa-2(11),3,5,7,9,13(29),14,16,19,21,23,25,27-tridecaene;12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene;12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13(29),14,16,19,21,23,25,27-tridecaene;12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene
• PubChem CID: 165054757
• Molecular Formula: C112H84B4N8
• Molecular Weight: 1585.21 g/mol
• Exact Mass: 1584.72
• IUPAC Name: 12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.021,26]nonacosa-2(11),3,5,7,9,13(29),14,16,19,21,23,25,27-tridecaene;12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene;12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13(29),14,16,19,21,23,25,27-tridecaene;12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene
• SMILES: CN1c2cc3ccccc3cc2B2c3c1cccc3N(C)c1ccc3ccccc3c12.CN1c2cc3ccccc3cc2B2c3cc4ccccc4cc3N(C)c3cccc1c32.CN1c2cccc3c2B(c2c1ccc1ccccc21)c1c(ccc2ccccc12)N3C.CN1c2cccc3c2B(c2ccc4ccccc4c21)c1ccc2ccccc2c1N3C
• InChI: InChI=1S/4C28H21BN2/c1-30-24-12-7-13-25-28(24)29(22-14-18-8-3-5-10-20(18)16-26(22)30)23-15-19-9-4-6-11-21(19)17-27(23)31(25)2;1-30-24-12-7-13-25-26(24)29(22-16-14-18-8-3-5-10-20(18)27(22)30)23-17-15-19-9-4-6-11-21(19)28(23)31(25)2;1-30-22-12-7-13-23-28(22)29(26-20-10-5-3-8-18(20)14-16-24(26)30)27-21-11-6-4-9-19(21)15-17-25(27)31(23)2;1-30-23-12-7-13-24-28(23)29(27-21-11-6-5-8-18(21)14-15-25(27)30)22-16-19-9-3-4-10-20(19)17-26(22)31(24)2/h4*3-17H,1-2H3
• InChIKey: QFQQCXKNLGTJKS-UHFFFAOYSA-N
• XLogP: 18.69
• TPSA: 25.92 Ų
• H-Bond Acceptors: 8
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1585.21
LogP ≤ 5	18.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.021,26]nonacosa-2(11),3,5,7,9,13(29),14,16,19,21,23,25,27-tridecaene;12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene;12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13(29),14,16,19,21,23,25,27-tridecaene;12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene?

The IUPAC name of 12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.021,26]nonacosa-2(11),3,5,7,9,13(29),14,16,19,21,23,25,27-tridecaene;12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene;12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13(29),14,16,19,21,23,25,27-tridecaene;12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene (CID 165054757) is 12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.021,26]nonacosa-2(11),3,5,7,9,13(29),14,16,19,21,23,25,27-tridecaene;12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene;12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13(29),14,16,19,21,23,25,27-tridecaene;12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene.

What is the SMILES notation for 12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.021,26]nonacosa-2(11),3,5,7,9,13(29),14,16,19,21,23,25,27-tridecaene;12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene;12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13(29),14,16,19,21,23,25,27-tridecaene;12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene?

The canonical SMILES for 12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.021,26]nonacosa-2(11),3,5,7,9,13(29),14,16,19,21,23,25,27-tridecaene;12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene;12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13(29),14,16,19,21,23,25,27-tridecaene;12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene is CN1c2cc3ccccc3cc2B2c3c1cccc3N(C)c1ccc3ccccc3c12.CN1c2cc3ccccc3cc2B2c3cc4ccccc4cc3N(C)c3cccc1c32.CN1c2cccc3c2B(c2c1ccc1ccccc21)c1c(ccc2ccccc12)N3C.CN1c2cccc3c2B(c2ccc4ccccc4c21)c1ccc2ccccc2c1N3C.

What is the InChIKey of 12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.021,26]nonacosa-2(11),3,5,7,9,13(29),14,16,19,21,23,25,27-tridecaene;12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene;12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13(29),14,16,19,21,23,25,27-tridecaene;12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene?

The InChIKey is QFQQCXKNLGTJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/4C28H21BN2/c1-30-24-12-7-13-25-28(24)29(22-14-18-8-3-5-10-20(18)16-26(22)30)23-15-19-9-4-6-11-21(19)17-27(23)31(25)2;1-30-24-12-7-13-25-26(24)29(22-16-14-18-8-3-5-10-20(18)27(22)30)23-17-15-19-9-4-6-11-21(19)28(23)31(25)2;1-30-22-12-7-13-23-28(22)29(26-20-10-5-3-8-18(20)14-16-24(26)30)27-21-11-6-4-9-19(21)15-17-25(27)31(23)2;1-30-23-12-7-13-24-28(23)29(27-21-11-6-5-8-18(21)14-15-25(27)30)22-16-19-9-3-4-10-20(19)17-26(22)31(24)2/h4*3-17H,1-2H3.

What are the key properties of 12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.021,26]nonacosa-2(11),3,5,7,9,13(29),14,16,19,21,23,25,27-tridecaene;12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene;12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13(29),14,16,19,21,23,25,27-tridecaene;12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene?

12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.021,26]nonacosa-2(11),3,5,7,9,13(29),14,16,19,21,23,25,27-tridecaene;12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene;12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13(29),14,16,19,21,23,25,27-tridecaene;12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene has a molecular weight of 1585.21 g/mol, XLogP of 18.69, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.021,26]nonacosa-2(11),3,5,7,9,13(29),14,16,19,21,23,25,27-tridecaene;12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene;12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13(29),14,16,19,21,23,25,27-tridecaene;12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene is sourced from PubChem (CID 165054757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).