11,18-ditert-butyl-8-dibenzofuran-3-yl-14-[4-(3,4-dihydrodibenzofuran-1-yl)phenyl]-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine

C68H56BN3O2 — CID 168994068

About 11,18-ditert-butyl-8-dibenzofuran-3-yl-14-[4-(3,4-dihydrodibenzofuran-1-yl)phenyl]-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine

11,18-ditert-butyl-8-dibenzofuran-3-yl-14-[4-(3,4-dihydrodibenzofuran-1-yl)phenyl]-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine (PubChem CID 168994068) has the molecular formula C68H56BN3O2 and a molecular weight of 958.03 g/mol. Its IUPAC name is 11,18-ditert-butyl-8-dibenzofuran-3-yl-14-[4-(3,4-dihydrodibenzofuran-1-yl)phenyl]-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine.

Molecular Properties

• Compound Name: 11,18-ditert-butyl-8-dibenzofuran-3-yl-14-[4-(3,4-dihydrodibenzofuran-1-yl)phenyl]-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine
• PubChem CID: 168994068
• Molecular Formula: C68H56BN3O2
• Molecular Weight: 958.03 g/mol
• Exact Mass: 957.45
• IUPAC Name: 11,18-ditert-butyl-8-dibenzofuran-3-yl-14-[4-(3,4-dihydrodibenzofuran-1-yl)phenyl]-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine
• SMILES: CC(C)(C)c1ccc2c(c1)B1c3ccc(N(c4ccccc4)c4ccccc4)cc3N(c3ccc4c(c3)oc3ccccc34)c3cc(C(C)(C)C)cc(c31)N2c1ccc(C2=CCCc3oc4ccccc4c32)cc1
• InChI: InChI=1S/C68H56BN3O2/c1-67(2,3)44-30-37-57-56(38-44)69-55-36-34-49(70(46-18-9-7-10-19-46)47-20-11-8-12-21-47)41-58(55)72(50-33-35-53-52-22-13-15-25-61(52)74-64(53)42-50)60-40-45(68(4,5)6)39-59(66(60)69)71(57)48-31-28-43(29-32-48)51-24-17-27-63-65(51)54-23-14-16-26-62(54)73-63/h7-16,18-26,28-42H,17,27H2,1-6H3
• InChIKey: YTGVGTDHAVSZJF-UHFFFAOYSA-N
• XLogP: 16.86
• TPSA: 36.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	958.03
LogP ≤ 5	16.86
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 11,18-ditert-butyl-8-dibenzofuran-3-yl-14-[4-(3,4-dihydrodibenzofuran-1-yl)phenyl]-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

The IUPAC name of 11,18-ditert-butyl-8-dibenzofuran-3-yl-14-[4-(3,4-dihydrodibenzofuran-1-yl)phenyl]-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine (CID 168994068) is 11,18-ditert-butyl-8-dibenzofuran-3-yl-14-[4-(3,4-dihydrodibenzofuran-1-yl)phenyl]-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine.

What is the SMILES notation for 11,18-ditert-butyl-8-dibenzofuran-3-yl-14-[4-(3,4-dihydrodibenzofuran-1-yl)phenyl]-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

The canonical SMILES for 11,18-ditert-butyl-8-dibenzofuran-3-yl-14-[4-(3,4-dihydrodibenzofuran-1-yl)phenyl]-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine is CC(C)(C)c1ccc2c(c1)B1c3ccc(N(c4ccccc4)c4ccccc4)cc3N(c3ccc4c(c3)oc3ccccc34)c3cc(C(C)(C)C)cc(c31)N2c1ccc(C2=CCCc3oc4ccccc4c32)cc1.

What is the InChIKey of 11,18-ditert-butyl-8-dibenzofuran-3-yl-14-[4-(3,4-dihydrodibenzofuran-1-yl)phenyl]-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

The InChIKey is YTGVGTDHAVSZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H56BN3O2/c1-67(2,3)44-30-37-57-56(38-44)69-55-36-34-49(70(46-18-9-7-10-19-46)47-20-11-8-12-21-47)41-58(55)72(50-33-35-53-52-22-13-15-25-61(52)74-64(53)42-50)60-40-45(68(4,5)6)39-59(66(60)69)71(57)48-31-28-43(29-32-48)51-24-17-27-63-65(51)54-23-14-16-26-62(54)73-63/h7-16,18-26,28-42H,17,27H2,1-6H3.

What are the key properties of 11,18-ditert-butyl-8-dibenzofuran-3-yl-14-[4-(3,4-dihydrodibenzofuran-1-yl)phenyl]-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

11,18-ditert-butyl-8-dibenzofuran-3-yl-14-[4-(3,4-dihydrodibenzofuran-1-yl)phenyl]-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine has a molecular weight of 958.03 g/mol, XLogP of 16.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11,18-ditert-butyl-8-dibenzofuran-3-yl-14-[4-(3,4-dihydrodibenzofuran-1-yl)phenyl]-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine is sourced from PubChem (CID 168994068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).