12-(4-tert-butylphenyl)-15,22,22,25,25-pentamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5,8-dioxa-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2(11),9,13(29),14,16,19,21(26),27-octaene

C53H63BN2O2 — CID 174112404

About 12-(4-tert-butylphenyl)-15,22,22,25,25-pentamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5,8-dioxa-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2(11),9,13(29),14,16,19,21(26),27-octaene

12-(4-tert-butylphenyl)-15,22,22,25,25-pentamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5,8-dioxa-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2(11),9,13(29),14,16,19,21(26),27-octaene (PubChem CID 174112404) has the molecular formula C53H63BN2O2 and a molecular weight of 770.91 g/mol. Its IUPAC name is 12-(4-tert-butylphenyl)-15,22,22,25,25-pentamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5,8-dioxa-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2(11),9,13(29),14,16,19,21(26),27-octaene.

Molecular Properties

• Compound Name: 12-(4-tert-butylphenyl)-15,22,22,25,25-pentamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5,8-dioxa-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2(11),9,13(29),14,16,19,21(26),27-octaene
• PubChem CID: 174112404
• Molecular Formula: C53H63BN2O2
• Molecular Weight: 770.91 g/mol
• Exact Mass: 770.50
• IUPAC Name: 12-(4-tert-butylphenyl)-15,22,22,25,25-pentamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5,8-dioxa-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2(11),9,13(29),14,16,19,21(26),27-octaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1cc4c(cc1B3C1=C(C=C3OCCOC3C1)N2c1ccc(C(C)(C)C)cc1)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C53H63BN2O2/c1-32-25-44-48-45(26-32)56(35-17-18-36-37(27-35)51(7,8)20-19-50(36,5)6)42-29-39-38(52(9,10)21-22-53(39,11)12)28-40(42)54(48)41-30-46-47(58-24-23-57-46)31-43(41)55(44)34-15-13-33(14-16-34)49(2,3)4/h13-18,25-29,31,46H,19-24,30H2,1-12H3
• InChIKey: ZVZWTZSXBCPFDR-UHFFFAOYSA-N
• XLogP: 12.03
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.91
LogP ≤ 5	12.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-(4-tert-butylphenyl)-15,22,22,25,25-pentamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5,8-dioxa-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2(11),9,13(29),14,16,19,21(26),27-octaene?

The IUPAC name of 12-(4-tert-butylphenyl)-15,22,22,25,25-pentamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5,8-dioxa-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2(11),9,13(29),14,16,19,21(26),27-octaene (CID 174112404) is 12-(4-tert-butylphenyl)-15,22,22,25,25-pentamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5,8-dioxa-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2(11),9,13(29),14,16,19,21(26),27-octaene.

What is the SMILES notation for 12-(4-tert-butylphenyl)-15,22,22,25,25-pentamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5,8-dioxa-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2(11),9,13(29),14,16,19,21(26),27-octaene?

The canonical SMILES for 12-(4-tert-butylphenyl)-15,22,22,25,25-pentamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5,8-dioxa-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2(11),9,13(29),14,16,19,21(26),27-octaene is Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1cc4c(cc1B3C1=C(C=C3OCCOC3C1)N2c1ccc(C(C)(C)C)cc1)C(C)(C)CCC4(C)C.

What is the InChIKey of 12-(4-tert-butylphenyl)-15,22,22,25,25-pentamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5,8-dioxa-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2(11),9,13(29),14,16,19,21(26),27-octaene?

The InChIKey is ZVZWTZSXBCPFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H63BN2O2/c1-32-25-44-48-45(26-32)56(35-17-18-36-37(27-35)51(7,8)20-19-50(36,5)6)42-29-39-38(52(9,10)21-22-53(39,11)12)28-40(42)54(48)41-30-46-47(58-24-23-57-46)31-43(41)55(44)34-15-13-33(14-16-34)49(2,3)4/h13-18,25-29,31,46H,19-24,30H2,1-12H3.

What are the key properties of 12-(4-tert-butylphenyl)-15,22,22,25,25-pentamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5,8-dioxa-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2(11),9,13(29),14,16,19,21(26),27-octaene?

12-(4-tert-butylphenyl)-15,22,22,25,25-pentamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5,8-dioxa-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2(11),9,13(29),14,16,19,21(26),27-octaene has a molecular weight of 770.91 g/mol, XLogP of 12.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(4-tert-butylphenyl)-15,22,22,25,25-pentamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5,8-dioxa-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2(11),9,13(29),14,16,19,21(26),27-octaene is sourced from PubChem (CID 174112404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).