11,18-ditert-butyl-N-(4-tert-butyl-2-phenylphenyl)-14-dibenzofuran-3-yl-8-(9,9-dimethylfluoren-2-yl)-N-phenyl-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

C75H68BN3O — CID 171764751

About 11,18-ditert-butyl-N-(4-tert-butyl-2-phenylphenyl)-14-dibenzofuran-3-yl-8-(9,9-dimethylfluoren-2-yl)-N-phenyl-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-N-(4-tert-butyl-2-phenylphenyl)-14-dibenzofuran-3-yl-8-(9,9-dimethylfluoren-2-yl)-N-phenyl-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 171764751) has the molecular formula C75H68BN3O and a molecular weight of 1038.20 g/mol. Its IUPAC name is 11,18-ditert-butyl-N-(4-tert-butyl-2-phenylphenyl)-14-dibenzofuran-3-yl-8-(9,9-dimethylfluoren-2-yl)-N-phenyl-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-N-(4-tert-butyl-2-phenylphenyl)-14-dibenzofuran-3-yl-8-(9,9-dimethylfluoren-2-yl)-N-phenyl-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: 171764751
• Molecular Formula: C75H68BN3O
• Molecular Weight: 1038.20 g/mol
• Exact Mass: 1037.55
• IUPAC Name: 11,18-ditert-butyl-N-(4-tert-butyl-2-phenylphenyl)-14-dibenzofuran-3-yl-8-(9,9-dimethylfluoren-2-yl)-N-phenyl-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)c4ccc(C(C)(C)C)cc4-c4ccccc4)cc3N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3cc(C(C)(C)C)cc(c31)N2c1ccc2c(c1)oc1ccccc12
• InChI: InChI=1S/C75H68BN3O/c1-72(2,3)48-30-38-64(59(40-48)47-22-14-12-15-23-47)77(51-24-16-13-17-25-51)53-34-37-62-66(45-53)79(52-32-35-56-55-26-18-20-28-60(55)75(10,11)61(56)44-52)68-43-50(74(7,8)9)42-67-71(68)76(62)63-41-49(73(4,5)6)31-39-65(63)78(67)54-33-36-58-57-27-19-21-29-69(57)80-70(58)46-54/h12-46H,1-11H3
• InChIKey: ZYWJPSDOPLIYOQ-UHFFFAOYSA-N
• XLogP: 19.00
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1038.20
LogP ≤ 5	19.00
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 11,18-ditert-butyl-N-(4-tert-butyl-2-phenylphenyl)-14-dibenzofuran-3-yl-8-(9,9-dimethylfluoren-2-yl)-N-phenyl-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-N-(4-tert-butyl-2-phenylphenyl)-14-dibenzofuran-3-yl-8-(9,9-dimethylfluoren-2-yl)-N-phenyl-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 171764751) is 11,18-ditert-butyl-N-(4-tert-butyl-2-phenylphenyl)-14-dibenzofuran-3-yl-8-(9,9-dimethylfluoren-2-yl)-N-phenyl-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-N-(4-tert-butyl-2-phenylphenyl)-14-dibenzofuran-3-yl-8-(9,9-dimethylfluoren-2-yl)-N-phenyl-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-N-(4-tert-butyl-2-phenylphenyl)-14-dibenzofuran-3-yl-8-(9,9-dimethylfluoren-2-yl)-N-phenyl-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)c4ccc(C(C)(C)C)cc4-c4ccccc4)cc3N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3cc(C(C)(C)C)cc(c31)N2c1ccc2c(c1)oc1ccccc12.

What is the InChIKey of 11,18-ditert-butyl-N-(4-tert-butyl-2-phenylphenyl)-14-dibenzofuran-3-yl-8-(9,9-dimethylfluoren-2-yl)-N-phenyl-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 ZYWJPSDOPLIYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H68BN3O/c1-72(2,3)48-30-38-64(59(40-48)47-22-14-12-15-23-47)77(51-24-16-13-17-25-51)53-34-37-62-66(45-53)79(52-32-35-56-55-26-18-20-28-60(55)75(10,11)61(56)44-52)68-43-50(74(7,8)9)42-67-71(68)76(62)63-41-49(73(4,5)6)31-39-65(63)78(67)54-33-36-58-57-27-19-21-29-69(57)80-70(58)46-54/h12-46H,1-11H3.

What are the key properties of 11,18-ditert-butyl-N-(4-tert-butyl-2-phenylphenyl)-14-dibenzofuran-3-yl-8-(9,9-dimethylfluoren-2-yl)-N-phenyl-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-N-(4-tert-butyl-2-phenylphenyl)-14-dibenzofuran-3-yl-8-(9,9-dimethylfluoren-2-yl)-N-phenyl-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 1038.20 g/mol, XLogP of 19.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11,18-ditert-butyl-N-(4-tert-butyl-2-phenylphenyl)-14-dibenzofuran-3-yl-8-(9,9-dimethylfluoren-2-yl)-N-phenyl-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 171764751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).