5,14,23-triphenyl-11,17-diaza-1-boraheptacyclo[14.10.1.12,6.117,22.012,27.011,29.026,28]nonacosa-2(29),3,5,12,14,16(27),22,24,26(28)-nonaene

C44H37BN2 — CID 163892195

About 5,14,23-triphenyl-11,17-diaza-1-boraheptacyclo[14.10.1.12,6.117,22.012,27.011,29.026,28]nonacosa-2(29),3,5,12,14,16(27),22,24,26(28)-nonaene

5,14,23-triphenyl-11,17-diaza-1-boraheptacyclo[14.10.1.12,6.117,22.012,27.011,29.026,28]nonacosa-2(29),3,5,12,14,16(27),22,24,26(28)-nonaene (PubChem CID 163892195) has the molecular formula C44H37BN2 and a molecular weight of 604.61 g/mol. Its IUPAC name is 5,14,23-triphenyl-11,17-diaza-1-boraheptacyclo[14.10.1.12,6.117,22.012,27.011,29.026,28]nonacosa-2(29),3,5,12,14,16(27),22,24,26(28)-nonaene.

Molecular Properties

• Compound Name: 5,14,23-triphenyl-11,17-diaza-1-boraheptacyclo[14.10.1.12,6.117,22.012,27.011,29.026,28]nonacosa-2(29),3,5,12,14,16(27),22,24,26(28)-nonaene
• PubChem CID: 163892195
• Molecular Formula: C44H37BN2
• Molecular Weight: 604.61 g/mol
• Exact Mass: 604.30
• IUPAC Name: 5,14,23-triphenyl-11,17-diaza-1-boraheptacyclo[14.10.1.12,6.117,22.012,27.011,29.026,28]nonacosa-2(29),3,5,12,14,16(27),22,24,26(28)-nonaene
• SMILES: c1ccc(-c2cc3c4c(c2)N2CCCCc5c(-c6ccccc6)ccc(c52)B4c2ccc(-c4ccccc4)c4c2N3CCCC4)cc1
• InChI: InChI=1S/C44H37BN2/c1-4-14-30(15-5-1)33-28-40-42-41(29-33)47-27-13-11-21-37-35(32-18-8-3-9-19-32)23-25-39(44(37)47)45(42)38-24-22-34(31-16-6-2-7-17-31)36-20-10-12-26-46(40)43(36)38/h1-9,14-19,22-25,28-29H,10-13,20-21,26-27H2
• InChIKey: ZPISTAWZVLCSLU-UHFFFAOYSA-N
• XLogP: 8.78
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.61
LogP ≤ 5	8.78
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 5,14,23-triphenyl-11,17-diaza-1-boraheptacyclo[14.10.1.12,6.117,22.012,27.011,29.026,28]nonacosa-2(29),3,5,12,14,16(27),22,24,26(28)-nonaene?

The IUPAC name of 5,14,23-triphenyl-11,17-diaza-1-boraheptacyclo[14.10.1.12,6.117,22.012,27.011,29.026,28]nonacosa-2(29),3,5,12,14,16(27),22,24,26(28)-nonaene (CID 163892195) is 5,14,23-triphenyl-11,17-diaza-1-boraheptacyclo[14.10.1.12,6.117,22.012,27.011,29.026,28]nonacosa-2(29),3,5,12,14,16(27),22,24,26(28)-nonaene.

What is the SMILES notation for 5,14,23-triphenyl-11,17-diaza-1-boraheptacyclo[14.10.1.12,6.117,22.012,27.011,29.026,28]nonacosa-2(29),3,5,12,14,16(27),22,24,26(28)-nonaene?

The canonical SMILES for 5,14,23-triphenyl-11,17-diaza-1-boraheptacyclo[14.10.1.12,6.117,22.012,27.011,29.026,28]nonacosa-2(29),3,5,12,14,16(27),22,24,26(28)-nonaene is c1ccc(-c2cc3c4c(c2)N2CCCCc5c(-c6ccccc6)ccc(c52)B4c2ccc(-c4ccccc4)c4c2N3CCCC4)cc1.

What is the InChIKey of 5,14,23-triphenyl-11,17-diaza-1-boraheptacyclo[14.10.1.12,6.117,22.012,27.011,29.026,28]nonacosa-2(29),3,5,12,14,16(27),22,24,26(28)-nonaene?

The InChIKey is ZPISTAWZVLCSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H37BN2/c1-4-14-30(15-5-1)33-28-40-42-41(29-33)47-27-13-11-21-37-35(32-18-8-3-9-19-32)23-25-39(44(37)47)45(42)38-24-22-34(31-16-6-2-7-17-31)36-20-10-12-26-46(40)43(36)38/h1-9,14-19,22-25,28-29H,10-13,20-21,26-27H2.

What are the key properties of 5,14,23-triphenyl-11,17-diaza-1-boraheptacyclo[14.10.1.12,6.117,22.012,27.011,29.026,28]nonacosa-2(29),3,5,12,14,16(27),22,24,26(28)-nonaene?

5,14,23-triphenyl-11,17-diaza-1-boraheptacyclo[14.10.1.12,6.117,22.012,27.011,29.026,28]nonacosa-2(29),3,5,12,14,16(27),22,24,26(28)-nonaene has a molecular weight of 604.61 g/mol, XLogP of 8.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5,14,23-triphenyl-11,17-diaza-1-boraheptacyclo[14.10.1.12,6.117,22.012,27.011,29.026,28]nonacosa-2(29),3,5,12,14,16(27),22,24,26(28)-nonaene is sourced from PubChem (CID 163892195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).