25-tert-butyl-22-(3-tert-butylphenyl)-5,5,12,12,19-pentamethyl-16-phenyl-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene

C51H53BN2 — CID 163452947

About 25-tert-butyl-22-(3-tert-butylphenyl)-5,5,12,12,19-pentamethyl-16-phenyl-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene

25-tert-butyl-22-(3-tert-butylphenyl)-5,5,12,12,19-pentamethyl-16-phenyl-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene (PubChem CID 163452947) has the molecular formula C51H53BN2 and a molecular weight of 704.81 g/mol. Its IUPAC name is 25-tert-butyl-22-(3-tert-butylphenyl)-5,5,12,12,19-pentamethyl-16-phenyl-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene.

Molecular Properties

• Compound Name: 25-tert-butyl-22-(3-tert-butylphenyl)-5,5,12,12,19-pentamethyl-16-phenyl-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene
• PubChem CID: 163452947
• Molecular Formula: C51H53BN2
• Molecular Weight: 704.81 g/mol
• Exact Mass: 704.43
• IUPAC Name: 25-tert-butyl-22-(3-tert-butylphenyl)-5,5,12,12,19-pentamethyl-16-phenyl-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene
• SMILES: Cc1cc2c3c(c1)N(c1ccccc1)c1cc4c(cc1B3c1ccc(C(C)(C)C)cc1N2c1cccc(C(C)(C)C)c1)C(C)(C)c1ccccc1C4(C)C
• InChI: InChI=1S/C51H53BN2/c1-32-26-45-47-46(27-32)54(36-21-17-18-33(28-36)48(2,3)4)43-29-34(49(5,6)7)24-25-41(43)52(47)42-30-39-40(31-44(42)53(45)35-19-13-12-14-20-35)51(10,11)38-23-16-15-22-37(38)50(39,8)9/h12-31H,1-11H3
• InChIKey: BIBGLYSPOYUCJX-UHFFFAOYSA-N
• XLogP: 11.64
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.81
LogP ≤ 5	11.64
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 25-tert-butyl-22-(3-tert-butylphenyl)-5,5,12,12,19-pentamethyl-16-phenyl-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene?

The IUPAC name of 25-tert-butyl-22-(3-tert-butylphenyl)-5,5,12,12,19-pentamethyl-16-phenyl-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene (CID 163452947) is 25-tert-butyl-22-(3-tert-butylphenyl)-5,5,12,12,19-pentamethyl-16-phenyl-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene.

What is the SMILES notation for 25-tert-butyl-22-(3-tert-butylphenyl)-5,5,12,12,19-pentamethyl-16-phenyl-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene?

The canonical SMILES for 25-tert-butyl-22-(3-tert-butylphenyl)-5,5,12,12,19-pentamethyl-16-phenyl-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene is Cc1cc2c3c(c1)N(c1ccccc1)c1cc4c(cc1B3c1ccc(C(C)(C)C)cc1N2c1cccc(C(C)(C)C)c1)C(C)(C)c1ccccc1C4(C)C.

What is the InChIKey of 25-tert-butyl-22-(3-tert-butylphenyl)-5,5,12,12,19-pentamethyl-16-phenyl-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene?

The InChIKey is BIBGLYSPOYUCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H53BN2/c1-32-26-45-47-46(27-32)54(36-21-17-18-33(28-36)48(2,3)4)43-29-34(49(5,6)7)24-25-41(43)52(47)42-30-39-40(31-44(42)53(45)35-19-13-12-14-20-35)51(10,11)38-23-16-15-22-37(38)50(39,8)9/h12-31H,1-11H3.

What are the key properties of 25-tert-butyl-22-(3-tert-butylphenyl)-5,5,12,12,19-pentamethyl-16-phenyl-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene?

25-tert-butyl-22-(3-tert-butylphenyl)-5,5,12,12,19-pentamethyl-16-phenyl-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene has a molecular weight of 704.81 g/mol, XLogP of 11.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 25-tert-butyl-22-(3-tert-butylphenyl)-5,5,12,12,19-pentamethyl-16-phenyl-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene is sourced from PubChem (CID 163452947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).