18-tert-butyl-14-(4-tert-butylphenyl)-4-(18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C68H53BN4O — CID 158571613

About 18-tert-butyl-14-(4-tert-butylphenyl)-4-(18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

18-tert-butyl-14-(4-tert-butylphenyl)-4-(18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 158571613) has the molecular formula C68H53BN4O and a molecular weight of 953.01 g/mol. Its IUPAC name is 18-tert-butyl-14-(4-tert-butylphenyl)-4-(18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 18-tert-butyl-14-(4-tert-butylphenyl)-4-(18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 158571613
• Molecular Formula: C68H53BN4O
• Molecular Weight: 953.01 g/mol
• Exact Mass: 952.43
• IUPAC Name: 18-tert-butyl-14-(4-tert-butylphenyl)-4-(18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(-n5c6ccccc6c6c7c(c8ccccc8n7-c7ccccc7)c7c(c8ccccc8n7-c7ccccc7)c65)ccc4Oc4cccc2c43)cc1
• InChI: InChI=1S/C68H53BN4O/c1-67(2,3)42-32-35-46(36-33-42)70-56-38-34-43(68(4,5)6)40-51(56)69-52-41-47(37-39-58(52)74-59-31-19-30-57(70)63(59)69)73-55-29-18-15-26-50(55)62-65-60(48-24-13-16-27-53(48)71(65)44-20-9-7-10-21-44)64-61(66(62)73)49-25-14-17-28-54(49)72(64)45-22-11-8-12-23-45/h7-41H,1-6H3
• InChIKey: HOLRCIZZAGMGSF-UHFFFAOYSA-N
• XLogP: 15.98
• TPSA: 27.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	953.01
LogP ≤ 5	15.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-tert-butyl-14-(4-tert-butylphenyl)-4-(18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 18-tert-butyl-14-(4-tert-butylphenyl)-4-(18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 158571613) is 18-tert-butyl-14-(4-tert-butylphenyl)-4-(18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 18-tert-butyl-14-(4-tert-butylphenyl)-4-(18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 18-tert-butyl-14-(4-tert-butylphenyl)-4-(18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(-n5c6ccccc6c6c7c(c8ccccc8n7-c7ccccc7)c7c(c8ccccc8n7-c7ccccc7)c65)ccc4Oc4cccc2c43)cc1.

What is the InChIKey of 18-tert-butyl-14-(4-tert-butylphenyl)-4-(18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is HOLRCIZZAGMGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H53BN4O/c1-67(2,3)42-32-35-46(36-33-42)70-56-38-34-43(68(4,5)6)40-51(56)69-52-41-47(37-39-58(52)74-59-31-19-30-57(70)63(59)69)73-55-29-18-15-26-50(55)62-65-60(48-24-13-16-27-53(48)71(65)44-20-9-7-10-21-44)64-61(66(62)73)49-25-14-17-28-54(49)72(64)45-22-11-8-12-23-45/h7-41H,1-6H3.

What are the key properties of 18-tert-butyl-14-(4-tert-butylphenyl)-4-(18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

18-tert-butyl-14-(4-tert-butylphenyl)-4-(18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 953.01 g/mol, XLogP of 15.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 18-tert-butyl-14-(4-tert-butylphenyl)-4-(18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 158571613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).