5-tert-butyl-9-(2-methylphenyl)spiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane]

C45H43BN2 — CID 165165319

About 5-tert-butyl-9-(2-methylphenyl)spiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane]

5-tert-butyl-9-(2-methylphenyl)spiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane] (PubChem CID 165165319) has the molecular formula C45H43BN2 and a molecular weight of 622.67 g/mol. Its IUPAC name is 5-tert-butyl-9-(2-methylphenyl)spiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane].

Molecular Properties

• Compound Name: 5-tert-butyl-9-(2-methylphenyl)spiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane]
• PubChem CID: 165165319
• Molecular Formula: C45H43BN2
• Molecular Weight: 622.67 g/mol
• Exact Mass: 622.35
• IUPAC Name: 5-tert-butyl-9-(2-methylphenyl)spiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane]
• SMILES: Cc1ccccc1N1c2ccc(C(C)(C)C)cc2B2c3cccc4c3N(c3ccccc3C43C4CC5CC(C4)CC3C5)c3cccc1c32
• InChI: InChI=1S/C45H43BN2/c1-27-11-5-7-15-37(27)47-39-20-19-30(44(2,3)4)26-36(39)46-35-14-9-13-34-43(35)48(41-18-10-17-40(47)42(41)46)38-16-8-6-12-33(38)45(34)31-22-28-21-29(24-31)25-32(45)23-28/h5-20,26,28-29,31-32H,21-25H2,1-4H3
• InChIKey: FOANADNWVAWWTD-UHFFFAOYSA-N
• XLogP: 9.43
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.67
LogP ≤ 5	9.43
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-tert-butyl-9-(2-methylphenyl)spiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane]?

The IUPAC name of 5-tert-butyl-9-(2-methylphenyl)spiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane] (CID 165165319) is 5-tert-butyl-9-(2-methylphenyl)spiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane].

What is the SMILES notation for 5-tert-butyl-9-(2-methylphenyl)spiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane]?

The canonical SMILES for 5-tert-butyl-9-(2-methylphenyl)spiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane] is Cc1ccccc1N1c2ccc(C(C)(C)C)cc2B2c3cccc4c3N(c3ccccc3C43C4CC5CC(C4)CC3C5)c3cccc1c32.

What is the InChIKey of 5-tert-butyl-9-(2-methylphenyl)spiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane]?

The InChIKey is FOANADNWVAWWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H43BN2/c1-27-11-5-7-15-37(27)47-39-20-19-30(44(2,3)4)26-36(39)46-35-14-9-13-34-43(35)48(41-18-10-17-40(47)42(41)46)38-16-8-6-12-33(38)45(34)31-22-28-21-29(24-31)25-32(45)23-28/h5-20,26,28-29,31-32H,21-25H2,1-4H3.

What are the key properties of 5-tert-butyl-9-(2-methylphenyl)spiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane]?

5-tert-butyl-9-(2-methylphenyl)spiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane] has a molecular weight of 622.67 g/mol, XLogP of 9.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-9-(2-methylphenyl)spiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane] is sourced from PubChem (CID 165165319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).