19,21,21-trimethyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3,5,7,9,11,13(27),15(20),16,18,22(26),23-dodecaene;21,21,23-trimethyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene;21,21,24-trimethyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3,5,7,9,11,13(27),15,17,19,22(26),23-dodecaene;21,21,25-trimethyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3,5,7,9,11,13(27),15,17,19,22(26),23-dodecaene

C112H88B4N4 — CID 160809916

About 19,21,21-trimethyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3,5,7,9,11,13(27),15(20),16,18,22(26),23-dodecaene;21,21,23-trimethyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene;21,21,24-trimethyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3,5,7,9,11,13(27),15,17,19,22(26),23-dodecaene;21,21,25-trimethyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3,5,7,9,11,13(27),15,17,19,22(26),23-dodecaene

19,21,21-trimethyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3,5,7,9,11,13(27),15(20),16,18,22(26),23-dodecaene;21,21,23-trimethyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene;21,21,24-trimethyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3,5,7,9,11,13(27),15,17,19,22(26),23-dodecaene;21,21,25-trimethyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3,5,7,9,11,13(27),15,17,19,22(26),23-dodecaene (PubChem CID 160809916) has the molecular formula C112H88B4N4 and a molecular weight of 1533.21 g/mol. Its IUPAC name is 19,21,21-trimethyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3,5,7,9,11,13(27),15(20),16,18,22(26),23-dodecaene;21,21,23-trimethyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene;21,21,24-trimethyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3,5,7,9,11,13(27),15,17,19,22(26),23-dodecaene;21,21,25-trimethyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3,5,7,9,11,13(27),15,17,19,22(26),23-dodecaene.

Molecular Properties

• Compound Name: 19,21,21-trimethyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3,5,7,9,11,13(27),15(20),16,18,22(26),23-dodecaene;21,21,23-trimethyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene;21,21,24-trimethyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3,5,7,9,11,13(27),15,17,19,22(26),23-dodecaene;21,21,25-trimethyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3,5,7,9,11,13(27),15,17,19,22(26),23-dodecaene
• PubChem CID: 160809916
• Molecular Formula: C112H88B4N4
• Molecular Weight: 1533.21 g/mol
• Exact Mass: 1532.74
• IUPAC Name: 19,21,21-trimethyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3,5,7,9,11,13(27),15(20),16,18,22(26),23-dodecaene;21,21,23-trimethyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene;21,21,24-trimethyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3,5,7,9,11,13(27),15,17,19,22(26),23-dodecaene;21,21,25-trimethyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3,5,7,9,11,13(27),15,17,19,22(26),23-dodecaene
• SMILES: Cc1cc2c3c(c1)C(C)(C)c1ccccc1B3c1cccc3c4ccccc4n-2c13.Cc1ccc2c3c1-n1c4ccccc4c4cccc(c41)B3c1ccccc1C2(C)C.Cc1ccc2c3c1C(C)(C)c1ccccc1B3c1cccc3c4ccccc4n-2c13.Cc1cccc2c1C(C)(C)c1cccc3c1B2c1cccc2c4ccccc4n-3c12
• InChI: InChI=1S/4C28H22BN/c1-17-15-21-26-25(16-17)30-24-14-7-4-9-18(24)19-10-8-13-23(27(19)30)29(26)22-12-6-5-11-20(22)28(21,2)3;1-17-15-16-21-25-26(17)30-24-14-7-4-9-18(24)19-10-8-13-23(27(19)30)29(25)22-12-6-5-11-20(22)28(21,2)3;1-17-15-16-24-26-25(17)28(2,3)20-11-5-6-12-21(20)29(26)22-13-8-10-19-18-9-4-7-14-23(18)30(24)27(19)22;1-17-9-6-13-21-25(17)28(2,3)20-12-8-16-24-26(20)29(21)22-14-7-11-19-18-10-4-5-15-23(18)30(24)27(19)22/h4*4-16H,1-3H3
• InChIKey: SEEJULQZBVCSGN-UHFFFAOYSA-N
• XLogP: 18.24
• TPSA: 19.72 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1533.21
LogP ≤ 5	18.24
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 19,21,21-trimethyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3,5,7,9,11,13(27),15(20),16,18,22(26),23-dodecaene;21,21,23-trimethyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene;21,21,24-trimethyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3,5,7,9,11,13(27),15,17,19,22(26),23-dodecaene;21,21,25-trimethyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3,5,7,9,11,13(27),15,17,19,22(26),23-dodecaene?

The IUPAC name of 19,21,21-trimethyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3,5,7,9,11,13(27),15(20),16,18,22(26),23-dodecaene;21,21,23-trimethyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene;21,21,24-trimethyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3,5,7,9,11,13(27),15,17,19,22(26),23-dodecaene;21,21,25-trimethyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3,5,7,9,11,13(27),15,17,19,22(26),23-dodecaene (CID 160809916) is 19,21,21-trimethyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3,5,7,9,11,13(27),15(20),16,18,22(26),23-dodecaene;21,21,23-trimethyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene;21,21,24-trimethyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3,5,7,9,11,13(27),15,17,19,22(26),23-dodecaene;21,21,25-trimethyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3,5,7,9,11,13(27),15,17,19,22(26),23-dodecaene.

What is the SMILES notation for 19,21,21-trimethyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3,5,7,9,11,13(27),15(20),16,18,22(26),23-dodecaene;21,21,23-trimethyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene;21,21,24-trimethyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3,5,7,9,11,13(27),15,17,19,22(26),23-dodecaene;21,21,25-trimethyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3,5,7,9,11,13(27),15,17,19,22(26),23-dodecaene?

The canonical SMILES for 19,21,21-trimethyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3,5,7,9,11,13(27),15(20),16,18,22(26),23-dodecaene;21,21,23-trimethyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene;21,21,24-trimethyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3,5,7,9,11,13(27),15,17,19,22(26),23-dodecaene;21,21,25-trimethyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3,5,7,9,11,13(27),15,17,19,22(26),23-dodecaene is Cc1cc2c3c(c1)C(C)(C)c1ccccc1B3c1cccc3c4ccccc4n-2c13.Cc1ccc2c3c1-n1c4ccccc4c4cccc(c41)B3c1ccccc1C2(C)C.Cc1ccc2c3c1C(C)(C)c1ccccc1B3c1cccc3c4ccccc4n-2c13.Cc1cccc2c1C(C)(C)c1cccc3c1B2c1cccc2c4ccccc4n-3c12.

What is the InChIKey of 19,21,21-trimethyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3,5,7,9,11,13(27),15(20),16,18,22(26),23-dodecaene;21,21,23-trimethyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene;21,21,24-trimethyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3,5,7,9,11,13(27),15,17,19,22(26),23-dodecaene;21,21,25-trimethyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3,5,7,9,11,13(27),15,17,19,22(26),23-dodecaene?

The InChIKey is SEEJULQZBVCSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/4C28H22BN/c1-17-15-21-26-25(16-17)30-24-14-7-4-9-18(24)19-10-8-13-23(27(19)30)29(26)22-12-6-5-11-20(22)28(21,2)3;1-17-15-16-21-25-26(17)30-24-14-7-4-9-18(24)19-10-8-13-23(27(19)30)29(25)22-12-6-5-11-20(22)28(21,2)3;1-17-15-16-24-26-25(17)28(2,3)20-11-5-6-12-21(20)29(26)22-13-8-10-19-18-9-4-7-14-23(18)30(24)27(19)22;1-17-9-6-13-21-25(17)28(2,3)20-12-8-16-24-26(20)29(21)22-14-7-11-19-18-10-4-5-15-23(18)30(24)27(19)22/h4*4-16H,1-3H3.

What are the key properties of 19,21,21-trimethyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3,5,7,9,11,13(27),15(20),16,18,22(26),23-dodecaene;21,21,23-trimethyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene;21,21,24-trimethyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3,5,7,9,11,13(27),15,17,19,22(26),23-dodecaene;21,21,25-trimethyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3,5,7,9,11,13(27),15,17,19,22(26),23-dodecaene?

19,21,21-trimethyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3,5,7,9,11,13(27),15(20),16,18,22(26),23-dodecaene;21,21,23-trimethyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene;21,21,24-trimethyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3,5,7,9,11,13(27),15,17,19,22(26),23-dodecaene;21,21,25-trimethyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3,5,7,9,11,13(27),15,17,19,22(26),23-dodecaene has a molecular weight of 1533.21 g/mol, XLogP of 18.24, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 19,21,21-trimethyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3,5,7,9,11,13(27),15(20),16,18,22(26),23-dodecaene;21,21,23-trimethyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene;21,21,24-trimethyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3,5,7,9,11,13(27),15,17,19,22(26),23-dodecaene;21,21,25-trimethyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3,5,7,9,11,13(27),15,17,19,22(26),23-dodecaene is sourced from PubChem (CID 160809916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).