21-(3,5-ditert-butylphenyl)-N,N-diphenyl-2,21-diaza-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(20),16,18,22,24-dodecaen-17-amine

C50H44BN3 — CID 155588429

About 21-(3,5-ditert-butylphenyl)-N,N-diphenyl-2,21-diaza-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(20),16,18,22,24-dodecaen-17-amine

21-(3,5-ditert-butylphenyl)-N,N-diphenyl-2,21-diaza-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(20),16,18,22,24-dodecaen-17-amine (PubChem CID 155588429) has the molecular formula C50H44BN3 and a molecular weight of 697.74 g/mol. Its IUPAC name is 21-(3,5-ditert-butylphenyl)-N,N-diphenyl-2,21-diaza-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(20),16,18,22,24-dodecaen-17-amine.

Molecular Properties

• Compound Name: 21-(3,5-ditert-butylphenyl)-N,N-diphenyl-2,21-diaza-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(20),16,18,22,24-dodecaen-17-amine
• PubChem CID: 155588429
• Molecular Formula: C50H44BN3
• Molecular Weight: 697.74 g/mol
• Exact Mass: 697.36
• IUPAC Name: 21-(3,5-ditert-butylphenyl)-N,N-diphenyl-2,21-diaza-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(20),16,18,22,24-dodecaen-17-amine
• SMILES: CC(C)(C)c1cc(N2c3ccc(N(c4ccccc4)c4ccccc4)cc3B3c4c2cccc4-n2c4ccccc4c4cccc3c42)cc(C(C)(C)C)c1
• InChI: InChI=1S/C50H44BN3/c1-49(2,3)33-29-34(50(4,5)6)31-38(30-33)53-44-28-27-37(52(35-17-9-7-10-18-35)36-19-11-8-12-20-36)32-42(44)51-41-23-15-22-40-39-21-13-14-24-43(39)54(48(40)41)46-26-16-25-45(53)47(46)51/h7-32H,1-6H3
• InChIKey: AAWMOZQVWXFOLM-UHFFFAOYSA-N
• XLogP: 11.46
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.74
LogP ≤ 5	11.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 21-(3,5-ditert-butylphenyl)-N,N-diphenyl-2,21-diaza-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(20),16,18,22,24-dodecaen-17-amine?

The IUPAC name of 21-(3,5-ditert-butylphenyl)-N,N-diphenyl-2,21-diaza-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(20),16,18,22,24-dodecaen-17-amine (CID 155588429) is 21-(3,5-ditert-butylphenyl)-N,N-diphenyl-2,21-diaza-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(20),16,18,22,24-dodecaen-17-amine.

What is the SMILES notation for 21-(3,5-ditert-butylphenyl)-N,N-diphenyl-2,21-diaza-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(20),16,18,22,24-dodecaen-17-amine?

The canonical SMILES for 21-(3,5-ditert-butylphenyl)-N,N-diphenyl-2,21-diaza-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(20),16,18,22,24-dodecaen-17-amine is CC(C)(C)c1cc(N2c3ccc(N(c4ccccc4)c4ccccc4)cc3B3c4c2cccc4-n2c4ccccc4c4cccc3c42)cc(C(C)(C)C)c1.

What is the InChIKey of 21-(3,5-ditert-butylphenyl)-N,N-diphenyl-2,21-diaza-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(20),16,18,22,24-dodecaen-17-amine?

The InChIKey is AAWMOZQVWXFOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H44BN3/c1-49(2,3)33-29-34(50(4,5)6)31-38(30-33)53-44-28-27-37(52(35-17-9-7-10-18-35)36-19-11-8-12-20-36)32-42(44)51-41-23-15-22-40-39-21-13-14-24-43(39)54(48(40)41)46-26-16-25-45(53)47(46)51/h7-32H,1-6H3.

What are the key properties of 21-(3,5-ditert-butylphenyl)-N,N-diphenyl-2,21-diaza-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(20),16,18,22,24-dodecaen-17-amine?

21-(3,5-ditert-butylphenyl)-N,N-diphenyl-2,21-diaza-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(20),16,18,22,24-dodecaen-17-amine has a molecular weight of 697.74 g/mol, XLogP of 11.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 21-(3,5-ditert-butylphenyl)-N,N-diphenyl-2,21-diaza-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(20),16,18,22,24-dodecaen-17-amine is sourced from PubChem (CID 155588429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).