23-tert-butyl-27-(4-tert-butylphenyl)-15-(2-phenylphenyl)-18-(2,4,6-trimethylphenyl)-4-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.021,26]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),21(26),22,24-dodecaene

C59H53BN2O — CID 174123698

About 23-tert-butyl-27-(4-tert-butylphenyl)-15-(2-phenylphenyl)-18-(2,4,6-trimethylphenyl)-4-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.021,26]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),21(26),22,24-dodecaene

23-tert-butyl-27-(4-tert-butylphenyl)-15-(2-phenylphenyl)-18-(2,4,6-trimethylphenyl)-4-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.021,26]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),21(26),22,24-dodecaene (PubChem CID 174123698) has the molecular formula C59H53BN2O and a molecular weight of 816.90 g/mol. Its IUPAC name is 23-tert-butyl-27-(4-tert-butylphenyl)-15-(2-phenylphenyl)-18-(2,4,6-trimethylphenyl)-4-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.021,26]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),21(26),22,24-dodecaene.

Molecular Properties

• Compound Name: 23-tert-butyl-27-(4-tert-butylphenyl)-15-(2-phenylphenyl)-18-(2,4,6-trimethylphenyl)-4-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.021,26]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),21(26),22,24-dodecaene
• PubChem CID: 174123698
• Molecular Formula: C59H53BN2O
• Molecular Weight: 816.90 g/mol
• Exact Mass: 816.43
• IUPAC Name: 23-tert-butyl-27-(4-tert-butylphenyl)-15-(2-phenylphenyl)-18-(2,4,6-trimethylphenyl)-4-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.021,26]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),21(26),22,24-dodecaene
• SMILES: Cc1cc(C)c(-c2cc3c4c(c2)N(c2ccccc2-c2ccccc2)c2ccc5c(oc6ccccc65)c2B4N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2-3)c(C)c1
• InChI: InChI=1S/C59H53BN2O/c1-36-31-37(2)54(38(3)32-36)40-33-48-47-35-42(59(7,8)9)25-29-50(47)62(43-26-23-41(24-27-43)58(4,5)6)60-55(48)52(34-40)61(49-21-15-13-19-44(49)39-17-11-10-12-18-39)51-30-28-46-45-20-14-16-22-53(45)63-57(46)56(51)60/h10-35H,1-9H3
• InChIKey: YKGHVLQVXBYMGX-UHFFFAOYSA-N
• XLogP: 15.15
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.90
LogP ≤ 5	15.15
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)-15-(2-phenylphenyl)-18-(2,4,6-trimethylphenyl)-4-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.021,26]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),21(26),22,24-dodecaene?

The IUPAC name of 23-tert-butyl-27-(4-tert-butylphenyl)-15-(2-phenylphenyl)-18-(2,4,6-trimethylphenyl)-4-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.021,26]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),21(26),22,24-dodecaene (CID 174123698) is 23-tert-butyl-27-(4-tert-butylphenyl)-15-(2-phenylphenyl)-18-(2,4,6-trimethylphenyl)-4-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.021,26]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),21(26),22,24-dodecaene.

What is the SMILES notation for 23-tert-butyl-27-(4-tert-butylphenyl)-15-(2-phenylphenyl)-18-(2,4,6-trimethylphenyl)-4-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.021,26]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),21(26),22,24-dodecaene?

The canonical SMILES for 23-tert-butyl-27-(4-tert-butylphenyl)-15-(2-phenylphenyl)-18-(2,4,6-trimethylphenyl)-4-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.021,26]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),21(26),22,24-dodecaene is Cc1cc(C)c(-c2cc3c4c(c2)N(c2ccccc2-c2ccccc2)c2ccc5c(oc6ccccc65)c2B4N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2-3)c(C)c1.

What is the InChIKey of 23-tert-butyl-27-(4-tert-butylphenyl)-15-(2-phenylphenyl)-18-(2,4,6-trimethylphenyl)-4-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.021,26]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),21(26),22,24-dodecaene?

The InChIKey is YKGHVLQVXBYMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H53BN2O/c1-36-31-37(2)54(38(3)32-36)40-33-48-47-35-42(59(7,8)9)25-29-50(47)62(43-26-23-41(24-27-43)58(4,5)6)60-55(48)52(34-40)61(49-21-15-13-19-44(49)39-17-11-10-12-18-39)51-30-28-46-45-20-14-16-22-53(45)63-57(46)56(51)60/h10-35H,1-9H3.

What are the key properties of 23-tert-butyl-27-(4-tert-butylphenyl)-15-(2-phenylphenyl)-18-(2,4,6-trimethylphenyl)-4-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.021,26]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),21(26),22,24-dodecaene?

23-tert-butyl-27-(4-tert-butylphenyl)-15-(2-phenylphenyl)-18-(2,4,6-trimethylphenyl)-4-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.021,26]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),21(26),22,24-dodecaene has a molecular weight of 816.90 g/mol, XLogP of 15.15, 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)-15-(2-phenylphenyl)-18-(2,4,6-trimethylphenyl)-4-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.021,26]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),21(26),22,24-dodecaene is sourced from PubChem (CID 174123698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).