4,17-ditert-butyl-8-(4-dibenzofuran-3-ylphenyl)-14-(9,9-dimethylfluoren-2-yl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-11-amine

C71H60BN3O — CID 174291793

About 4,17-ditert-butyl-8-(4-dibenzofuran-3-ylphenyl)-14-(9,9-dimethylfluoren-2-yl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-11-amine

4,17-ditert-butyl-8-(4-dibenzofuran-3-ylphenyl)-14-(9,9-dimethylfluoren-2-yl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-11-amine (PubChem CID 174291793) has the molecular formula C71H60BN3O and a molecular weight of 982.09 g/mol. Its IUPAC name is 4,17-ditert-butyl-8-(4-dibenzofuran-3-ylphenyl)-14-(9,9-dimethylfluoren-2-yl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-11-amine.

Molecular Properties

• Compound Name: 4,17-ditert-butyl-8-(4-dibenzofuran-3-ylphenyl)-14-(9,9-dimethylfluoren-2-yl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-11-amine
• PubChem CID: 174291793
• Molecular Formula: C71H60BN3O
• Molecular Weight: 982.09 g/mol
• Exact Mass: 981.48
• IUPAC Name: 4,17-ditert-butyl-8-(4-dibenzofuran-3-ylphenyl)-14-(9,9-dimethylfluoren-2-yl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-11-amine
• SMILES: CC(C)(C)c1ccc2c(c1)B1c3ccc(C(C)(C)C)cc3N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3cc(N(c4ccccc4)c4ccccc4)cc(c31)N2c1ccc(-c2ccc3c(c2)oc2ccccc23)cc1
• InChI: InChI=1S/C71H60BN3O/c1-69(2,3)47-31-38-62-61(40-47)72-60-37-30-48(70(4,5)6)41-63(60)75(52-34-36-55-54-23-15-17-25-58(54)71(7,8)59(55)42-52)65-44-53(73(49-19-11-9-12-20-49)50-21-13-10-14-22-50)43-64(68(65)72)74(62)51-32-27-45(28-33-51)46-29-35-57-56-24-16-18-26-66(56)76-67(57)39-46/h9-44H,1-8H3
• InChIKey: WOTBTZRIULBSTN-UHFFFAOYSA-N
• XLogP: 17.71
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	982.09
LogP ≤ 5	17.71
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 4,17-ditert-butyl-8-(4-dibenzofuran-3-ylphenyl)-14-(9,9-dimethylfluoren-2-yl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-11-amine?

The IUPAC name of 4,17-ditert-butyl-8-(4-dibenzofuran-3-ylphenyl)-14-(9,9-dimethylfluoren-2-yl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-11-amine (CID 174291793) is 4,17-ditert-butyl-8-(4-dibenzofuran-3-ylphenyl)-14-(9,9-dimethylfluoren-2-yl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-11-amine.

What is the SMILES notation for 4,17-ditert-butyl-8-(4-dibenzofuran-3-ylphenyl)-14-(9,9-dimethylfluoren-2-yl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-11-amine?

The canonical SMILES for 4,17-ditert-butyl-8-(4-dibenzofuran-3-ylphenyl)-14-(9,9-dimethylfluoren-2-yl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-11-amine is CC(C)(C)c1ccc2c(c1)B1c3ccc(C(C)(C)C)cc3N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3cc(N(c4ccccc4)c4ccccc4)cc(c31)N2c1ccc(-c2ccc3c(c2)oc2ccccc23)cc1.

What is the InChIKey of 4,17-ditert-butyl-8-(4-dibenzofuran-3-ylphenyl)-14-(9,9-dimethylfluoren-2-yl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-11-amine?

The InChIKey is WOTBTZRIULBSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H60BN3O/c1-69(2,3)47-31-38-62-61(40-47)72-60-37-30-48(70(4,5)6)41-63(60)75(52-34-36-55-54-23-15-17-25-58(54)71(7,8)59(55)42-52)65-44-53(73(49-19-11-9-12-20-49)50-21-13-10-14-22-50)43-64(68(65)72)74(62)51-32-27-45(28-33-51)46-29-35-57-56-24-16-18-26-66(56)76-67(57)39-46/h9-44H,1-8H3.

What are the key properties of 4,17-ditert-butyl-8-(4-dibenzofuran-3-ylphenyl)-14-(9,9-dimethylfluoren-2-yl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-11-amine?

4,17-ditert-butyl-8-(4-dibenzofuran-3-ylphenyl)-14-(9,9-dimethylfluoren-2-yl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-11-amine has a molecular weight of 982.09 g/mol, XLogP of 17.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,17-ditert-butyl-8-(4-dibenzofuran-3-ylphenyl)-14-(9,9-dimethylfluoren-2-yl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-11-amine is sourced from PubChem (CID 174291793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).