23-tert-butyl-27-(4-tert-butylphenyl)-18-phenyl-15-(2-phenylphenyl)-10-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaene

C56H47BN2O — CID 174123595

About 23-tert-butyl-27-(4-tert-butylphenyl)-18-phenyl-15-(2-phenylphenyl)-10-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaene

23-tert-butyl-27-(4-tert-butylphenyl)-18-phenyl-15-(2-phenylphenyl)-10-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaene (PubChem CID 174123595) has the molecular formula C56H47BN2O and a molecular weight of 774.82 g/mol. Its IUPAC name is 23-tert-butyl-27-(4-tert-butylphenyl)-18-phenyl-15-(2-phenylphenyl)-10-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaene.

Molecular Properties

• Compound Name: 23-tert-butyl-27-(4-tert-butylphenyl)-18-phenyl-15-(2-phenylphenyl)-10-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaene
• PubChem CID: 174123595
• Molecular Formula: C56H47BN2O
• Molecular Weight: 774.82 g/mol
• Exact Mass: 774.38
• IUPAC Name: 23-tert-butyl-27-(4-tert-butylphenyl)-18-phenyl-15-(2-phenylphenyl)-10-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4c(cc(-c5ccccc5)cc4N(c4ccccc4-c4ccccc4)c4ccc5oc6ccccc6c5c43)-c3cc(C(C)(C)C)ccc32)cc1
• InChI: InChI=1S/C56H47BN2O/c1-55(2,3)39-25-28-41(29-26-39)59-47-30-27-40(56(4,5)6)35-44(47)45-33-38(36-17-9-7-10-18-36)34-49-53(45)57(59)54-48(31-32-51-52(54)43-22-14-16-24-50(43)60-51)58(49)46-23-15-13-21-42(46)37-19-11-8-12-20-37/h7-35H,1-6H3
• InChIKey: HORZSNRYUAQQGN-UHFFFAOYSA-N
• XLogP: 14.22
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.82
LogP ≤ 5	14.22
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 23-tert-butyl-27-(4-tert-butylphenyl)-18-phenyl-15-(2-phenylphenyl)-10-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaene?

The IUPAC name of 23-tert-butyl-27-(4-tert-butylphenyl)-18-phenyl-15-(2-phenylphenyl)-10-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaene (CID 174123595) is 23-tert-butyl-27-(4-tert-butylphenyl)-18-phenyl-15-(2-phenylphenyl)-10-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaene.

What is the SMILES notation for 23-tert-butyl-27-(4-tert-butylphenyl)-18-phenyl-15-(2-phenylphenyl)-10-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaene?

The canonical SMILES for 23-tert-butyl-27-(4-tert-butylphenyl)-18-phenyl-15-(2-phenylphenyl)-10-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaene is CC(C)(C)c1ccc(N2B3c4c(cc(-c5ccccc5)cc4N(c4ccccc4-c4ccccc4)c4ccc5oc6ccccc6c5c43)-c3cc(C(C)(C)C)ccc32)cc1.

What is the InChIKey of 23-tert-butyl-27-(4-tert-butylphenyl)-18-phenyl-15-(2-phenylphenyl)-10-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaene?

The InChIKey is HORZSNRYUAQQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H47BN2O/c1-55(2,3)39-25-28-41(29-26-39)59-47-30-27-40(56(4,5)6)35-44(47)45-33-38(36-17-9-7-10-18-36)34-49-53(45)57(59)54-48(31-32-51-52(54)43-22-14-16-24-50(43)60-51)58(49)46-23-15-13-21-42(46)37-19-11-8-12-20-37/h7-35H,1-6H3.

What are the key properties of 23-tert-butyl-27-(4-tert-butylphenyl)-18-phenyl-15-(2-phenylphenyl)-10-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaene?

23-tert-butyl-27-(4-tert-butylphenyl)-18-phenyl-15-(2-phenylphenyl)-10-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaene has a molecular weight of 774.82 g/mol, XLogP of 14.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 23-tert-butyl-27-(4-tert-butylphenyl)-18-phenyl-15-(2-phenylphenyl)-10-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaene is sourced from PubChem (CID 174123595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).