6-tert-butyl-9-(3-carbazol-9-ylphenyl)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]

C56H48BN3 — CID 165165276

About 6-tert-butyl-9-(3-carbazol-9-ylphenyl)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]

6-tert-butyl-9-(3-carbazol-9-ylphenyl)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 165165276) has the molecular formula C56H48BN3 and a molecular weight of 773.83 g/mol. Its IUPAC name is 6-tert-butyl-9-(3-carbazol-9-ylphenyl)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: 6-tert-butyl-9-(3-carbazol-9-ylphenyl)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: 165165276
• Molecular Formula: C56H48BN3
• Molecular Weight: 773.83 g/mol
• Exact Mass: 773.39
• IUPAC Name: 6-tert-butyl-9-(3-carbazol-9-ylphenyl)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: CC(C)(C)c1ccc2c(c1)N(c1cccc(-n3c4ccccc4c4ccccc43)c1)c1cccc3c1B2c1cccc2c1N3c1ccccc1C21C2CC3CC(C2)CC1C3
• InChI: InChI=1S/C56H48BN3/c1-55(2,3)36-25-26-45-52(32-36)59(40-14-10-13-39(33-40)58-47-20-7-4-15-41(47)42-16-5-8-21-48(42)58)50-23-12-24-51-53(50)57(45)46-19-11-18-44-54(46)60(51)49-22-9-6-17-43(49)56(44)37-28-34-27-35(30-37)31-38(56)29-34/h4-26,32-35,37-38H,27-31H2,1-3H3
• InChIKey: XHLLIECAULTBRZ-UHFFFAOYSA-N
• XLogP: 12.22
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.83
LogP ≤ 5	12.22
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 6-tert-butyl-9-(3-carbazol-9-ylphenyl)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 6-tert-butyl-9-(3-carbazol-9-ylphenyl)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 165165276) is 6-tert-butyl-9-(3-carbazol-9-ylphenyl)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 6-tert-butyl-9-(3-carbazol-9-ylphenyl)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 6-tert-butyl-9-(3-carbazol-9-ylphenyl)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 CC(C)(C)c1ccc2c(c1)N(c1cccc(-n3c4ccccc4c4ccccc43)c1)c1cccc3c1B2c1cccc2c1N3c1ccccc1C21C2CC3CC(C2)CC1C3.

What is the InChIKey of 6-tert-butyl-9-(3-carbazol-9-ylphenyl)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 XHLLIECAULTBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H48BN3/c1-55(2,3)36-25-26-45-52(32-36)59(40-14-10-13-39(33-40)58-47-20-7-4-15-41(47)42-16-5-8-21-48(42)58)50-23-12-24-51-53(50)57(45)46-19-11-18-44-54(46)60(51)49-22-9-6-17-43(49)56(44)37-28-34-27-35(30-37)31-38(56)29-34/h4-26,32-35,37-38H,27-31H2,1-3H3.

What are the key properties of 6-tert-butyl-9-(3-carbazol-9-ylphenyl)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]?

6-tert-butyl-9-(3-carbazol-9-ylphenyl)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 773.83 g/mol, XLogP of 12.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-9-(3-carbazol-9-ylphenyl)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 165165276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).