6,19-di(propan-2-yl)-9,22-bis(2,4,6-trimethylphenyl)-2,15-diaza-9,22-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene

C48H48B2N2 — CID 164836316

About 6,19-di(propan-2-yl)-9,22-bis(2,4,6-trimethylphenyl)-2,15-diaza-9,22-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene

6,19-di(propan-2-yl)-9,22-bis(2,4,6-trimethylphenyl)-2,15-diaza-9,22-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene (PubChem CID 164836316) has the molecular formula C48H48B2N2 and a molecular weight of 674.55 g/mol. Its IUPAC name is 6,19-di(propan-2-yl)-9,22-bis(2,4,6-trimethylphenyl)-2,15-diaza-9,22-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene.

Molecular Properties

• Compound Name: 6,19-di(propan-2-yl)-9,22-bis(2,4,6-trimethylphenyl)-2,15-diaza-9,22-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene
• PubChem CID: 164836316
• Molecular Formula: C48H48B2N2
• Molecular Weight: 674.55 g/mol
• Exact Mass: 674.40
• IUPAC Name: 6,19-di(propan-2-yl)-9,22-bis(2,4,6-trimethylphenyl)-2,15-diaza-9,22-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene
• SMILES: Cc1cc(C)c(B2c3cc(C(C)C)ccc3N3c4cccc5c4N(c4ccc(C(C)C)cc4B5c4c(C)cc(C)cc4C)c4cccc2c43)c(C)c1
• InChI: InChI=1S/C48H48B2N2/c1-27(2)35-17-19-41-39(25-35)49(45-31(7)21-29(5)22-32(45)8)37-13-11-16-44-47(37)51(41)43-15-12-14-38-48(43)52(44)42-20-18-36(28(3)4)26-40(42)50(38)46-33(9)23-30(6)24-34(46)10/h11-28H,1-10H3
• InChIKey: VDFSXVREWSOTCI-UHFFFAOYSA-N
• XLogP: 8.70
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.55
LogP ≤ 5	8.70
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 6,19-di(propan-2-yl)-9,22-bis(2,4,6-trimethylphenyl)-2,15-diaza-9,22-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene?

The IUPAC name of 6,19-di(propan-2-yl)-9,22-bis(2,4,6-trimethylphenyl)-2,15-diaza-9,22-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene (CID 164836316) is 6,19-di(propan-2-yl)-9,22-bis(2,4,6-trimethylphenyl)-2,15-diaza-9,22-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene.

What is the SMILES notation for 6,19-di(propan-2-yl)-9,22-bis(2,4,6-trimethylphenyl)-2,15-diaza-9,22-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene?

The canonical SMILES for 6,19-di(propan-2-yl)-9,22-bis(2,4,6-trimethylphenyl)-2,15-diaza-9,22-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene is Cc1cc(C)c(B2c3cc(C(C)C)ccc3N3c4cccc5c4N(c4ccc(C(C)C)cc4B5c4c(C)cc(C)cc4C)c4cccc2c43)c(C)c1.

What is the InChIKey of 6,19-di(propan-2-yl)-9,22-bis(2,4,6-trimethylphenyl)-2,15-diaza-9,22-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene?

The InChIKey is VDFSXVREWSOTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48B2N2/c1-27(2)35-17-19-41-39(25-35)49(45-31(7)21-29(5)22-32(45)8)37-13-11-16-44-47(37)51(41)43-15-12-14-38-48(43)52(44)42-20-18-36(28(3)4)26-40(42)50(38)46-33(9)23-30(6)24-34(46)10/h11-28H,1-10H3.

What are the key properties of 6,19-di(propan-2-yl)-9,22-bis(2,4,6-trimethylphenyl)-2,15-diaza-9,22-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene?

6,19-di(propan-2-yl)-9,22-bis(2,4,6-trimethylphenyl)-2,15-diaza-9,22-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene has a molecular weight of 674.55 g/mol, XLogP of 8.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6,19-di(propan-2-yl)-9,22-bis(2,4,6-trimethylphenyl)-2,15-diaza-9,22-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene is sourced from PubChem (CID 164836316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).