9-(3-tert-butylphenyl)-6-ethylspiro[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]

C46H45BN2 — CID 165165367

About 9-(3-tert-butylphenyl)-6-ethylspiro[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]

9-(3-tert-butylphenyl)-6-ethylspiro[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 165165367) has the molecular formula C46H45BN2 and a molecular weight of 636.69 g/mol. Its IUPAC name is 9-(3-tert-butylphenyl)-6-ethylspiro[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: 9-(3-tert-butylphenyl)-6-ethylspiro[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: 165165367
• Molecular Formula: C46H45BN2
• Molecular Weight: 636.69 g/mol
• Exact Mass: 636.37
• IUPAC Name: 9-(3-tert-butylphenyl)-6-ethylspiro[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: CCc1ccc2c(c1)N(c1cccc(C(C)(C)C)c1)c1cccc3c1B2c1cccc2c1N3c1ccccc1C21C2CC3CC(C2)CC1C3
• InChI: InChI=1S/C46H45BN2/c1-5-28-19-20-37-42(26-28)48(34-12-8-11-31(27-34)45(2,3)4)40-17-10-18-41-43(40)47(37)38-15-9-14-36-44(38)49(41)39-16-7-6-13-35(39)46(36)32-22-29-21-30(24-32)25-33(46)23-29/h6-20,26-27,29-30,32-33H,5,21-25H2,1-4H3
• InChIKey: QACBUIFCLRPTSO-UHFFFAOYSA-N
• XLogP: 9.68
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.69
LogP ≤ 5	9.68
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)-6-ethylspiro[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 9-(3-tert-butylphenyl)-6-ethylspiro[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 165165367) is 9-(3-tert-butylphenyl)-6-ethylspiro[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 9-(3-tert-butylphenyl)-6-ethylspiro[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 9-(3-tert-butylphenyl)-6-ethylspiro[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 CCc1ccc2c(c1)N(c1cccc(C(C)(C)C)c1)c1cccc3c1B2c1cccc2c1N3c1ccccc1C21C2CC3CC(C2)CC1C3.

What is the InChIKey of 9-(3-tert-butylphenyl)-6-ethylspiro[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 QACBUIFCLRPTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H45BN2/c1-5-28-19-20-37-42(26-28)48(34-12-8-11-31(27-34)45(2,3)4)40-17-10-18-41-43(40)47(37)38-15-9-14-36-44(38)49(41)39-16-7-6-13-35(39)46(36)32-22-29-21-30(24-32)25-33(46)23-29/h6-20,26-27,29-30,32-33H,5,21-25H2,1-4H3.

What are the key properties of 9-(3-tert-butylphenyl)-6-ethylspiro[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]?

9-(3-tert-butylphenyl)-6-ethylspiro[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 636.69 g/mol, XLogP of 9.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3-tert-butylphenyl)-6-ethylspiro[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 165165367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).