9-(3-tert-butylphenyl)-4-methylspiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane]

C45H43BN2 — CID 165165346

About 9-(3-tert-butylphenyl)-4-methylspiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane]

9-(3-tert-butylphenyl)-4-methylspiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane] (PubChem CID 165165346) has the molecular formula C45H43BN2 and a molecular weight of 622.67 g/mol. Its IUPAC name is 9-(3-tert-butylphenyl)-4-methylspiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane].

Molecular Properties

• Compound Name: 9-(3-tert-butylphenyl)-4-methylspiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane]
• PubChem CID: 165165346
• Molecular Formula: C45H43BN2
• Molecular Weight: 622.67 g/mol
• Exact Mass: 622.35
• IUPAC Name: 9-(3-tert-butylphenyl)-4-methylspiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane]
• SMILES: Cc1cccc2c1B1c3cccc4c3N(c3ccccc3C43C4CC5CC(C4)CC3C5)c3cccc(c31)N2c1cccc(C(C)(C)C)c1
• InChI: InChI=1S/C45H43BN2/c1-27-11-7-18-38-41(27)46-36-16-9-15-35-43(36)48(37-17-6-5-14-34(37)45(35)31-22-28-21-29(24-31)25-32(45)23-28)40-20-10-19-39(42(40)46)47(38)33-13-8-12-30(26-33)44(2,3)4/h5-20,26,28-29,31-32H,21-25H2,1-4H3
• InChIKey: UCPHBLAIVGSAFJ-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 9-(3-tert-butylphenyl)-4-methylspiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane]?

The IUPAC name of 9-(3-tert-butylphenyl)-4-methylspiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane] (CID 165165346) is 9-(3-tert-butylphenyl)-4-methylspiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane].

What is the SMILES notation for 9-(3-tert-butylphenyl)-4-methylspiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane]?

The canonical SMILES for 9-(3-tert-butylphenyl)-4-methylspiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane] is Cc1cccc2c1B1c3cccc4c3N(c3ccccc3C43C4CC5CC(C4)CC3C5)c3cccc(c31)N2c1cccc(C(C)(C)C)c1.

What is the InChIKey of 9-(3-tert-butylphenyl)-4-methylspiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane]?

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

What are the key properties of 9-(3-tert-butylphenyl)-4-methylspiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane]?

9-(3-tert-butylphenyl)-4-methylspiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10(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 9-(3-tert-butylphenyl)-4-methylspiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane] is sourced from PubChem (CID 165165346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).