11,18-ditert-butyl-N-(4-tert-butylphenyl)-8,14-bis(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-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

C78H74BN3 — CID 167515992

About 11,18-ditert-butyl-N-(4-tert-butylphenyl)-8,14-bis(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-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-butylphenyl)-8,14-bis(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-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 167515992) has the molecular formula C78H74BN3 and a molecular weight of 1064.28 g/mol. Its IUPAC name is 11,18-ditert-butyl-N-(4-tert-butylphenyl)-8,14-bis(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-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-butylphenyl)-8,14-bis(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-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: 167515992
• Molecular Formula: C78H74BN3
• Molecular Weight: 1064.28 g/mol
• Exact Mass: 1063.60
• IUPAC Name: 11,18-ditert-butyl-N-(4-tert-butylphenyl)-8,14-bis(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-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)c1ccc(N(c2ccc3c(c2)N(c2ccc4c(c2)C(C)(C)c2ccccc2-4)c2cc(C(C)(C)C)cc4c2B3c2cc(C(C)(C)C)ccc2N4c2ccc3c(c2)C(C)(C)c2ccccc2-3)c2ccccc2-c2ccccc2)cc1
• InChI: InChI=1S/C78H74BN3/c1-74(2,3)50-31-34-53(35-32-50)80(68-30-22-19-25-57(68)49-23-15-14-16-24-49)56-38-41-66-70(48-56)82(55-37-40-61-59-27-18-21-29-63(59)78(12,13)65(61)47-55)72-45-52(76(7,8)9)44-71-73(72)79(66)67-43-51(75(4,5)6)33-42-69(67)81(71)54-36-39-60-58-26-17-20-28-62(58)77(10,11)64(60)46-54/h14-48H,1-13H3
• InChIKey: JJGLOLDDXPPUCK-UHFFFAOYSA-N
• XLogP: 19.41
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1064.28
LogP ≤ 5	19.41
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 11,18-ditert-butyl-N-(4-tert-butylphenyl)-8,14-bis(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-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-butylphenyl)-8,14-bis(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-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 167515992) is 11,18-ditert-butyl-N-(4-tert-butylphenyl)-8,14-bis(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-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-butylphenyl)-8,14-bis(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-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-butylphenyl)-8,14-bis(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-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)c1ccc(N(c2ccc3c(c2)N(c2ccc4c(c2)C(C)(C)c2ccccc2-4)c2cc(C(C)(C)C)cc4c2B3c2cc(C(C)(C)C)ccc2N4c2ccc3c(c2)C(C)(C)c2ccccc2-3)c2ccccc2-c2ccccc2)cc1.

What is the InChIKey of 11,18-ditert-butyl-N-(4-tert-butylphenyl)-8,14-bis(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-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 JJGLOLDDXPPUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H74BN3/c1-74(2,3)50-31-34-53(35-32-50)80(68-30-22-19-25-57(68)49-23-15-14-16-24-49)56-38-41-66-70(48-56)82(55-37-40-61-59-27-18-21-29-63(59)78(12,13)65(61)47-55)72-45-52(76(7,8)9)44-71-73(72)79(66)67-43-51(75(4,5)6)33-42-69(67)81(71)54-36-39-60-58-26-17-20-28-62(58)77(10,11)64(60)46-54/h14-48H,1-13H3.

What are the key properties of 11,18-ditert-butyl-N-(4-tert-butylphenyl)-8,14-bis(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-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-butylphenyl)-8,14-bis(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-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 1064.28 g/mol, XLogP of 19.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11,18-ditert-butyl-N-(4-tert-butylphenyl)-8,14-bis(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-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 167515992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).