6-(N-[18-tert-butyl-14-(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-2-yl)-11-methyl-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-yl]-2-phenylanilino)benzene-1,2,3,4,5-pentol

C66H60BN3O5 — CID 167515882

About 6-(N-[18-tert-butyl-14-(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-2-yl)-11-methyl-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-yl]-2-phenylanilino)benzene-1,2,3,4,5-pentol

6-(N-[18-tert-butyl-14-(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-2-yl)-11-methyl-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-yl]-2-phenylanilino)benzene-1,2,3,4,5-pentol (PubChem CID 167515882) has the molecular formula C66H60BN3O5 and a molecular weight of 986.03 g/mol. Its IUPAC name is 6-(N-[18-tert-butyl-14-(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-2-yl)-11-methyl-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-yl]-2-phenylanilino)benzene-1,2,3,4,5-pentol.

Molecular Properties

• Compound Name: 6-(N-[18-tert-butyl-14-(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-2-yl)-11-methyl-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-yl]-2-phenylanilino)benzene-1,2,3,4,5-pentol
• PubChem CID: 167515882
• Molecular Formula: C66H60BN3O5
• Molecular Weight: 986.03 g/mol
• Exact Mass: 985.46
• IUPAC Name: 6-(N-[18-tert-butyl-14-(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-2-yl)-11-methyl-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-yl]-2-phenylanilino)benzene-1,2,3,4,5-pentol
• SMILES: Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)c1ccccc1-4)c1cc(N(c4ccccc4-c4ccccc4)c4c(O)c(O)c(O)c(O)c4O)ccc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C66H60BN3O5/c1-38-33-55-57-56(34-38)69(43-28-30-47-46-20-13-15-21-48(46)66(8,9)49(47)36-43)54-37-44(70(58-59(71)61(73)63(75)62(74)60(58)72)52-22-16-14-19-45(52)39-17-11-10-12-18-39)29-31-50(54)67(57)51-35-41(65(5,6)7)25-32-53(51)68(55)42-26-23-40(24-27-42)64(2,3)4/h10-37,71-75H,1-9H3
• InChIKey: YUWQDTFYPLFXEG-UHFFFAOYSA-N
• XLogP: 14.64
• TPSA: 110.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	986.03
LogP ≤ 5	14.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(N-[18-tert-butyl-14-(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-2-yl)-11-methyl-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-yl]-2-phenylanilino)benzene-1,2,3,4,5-pentol?

The IUPAC name of 6-(N-[18-tert-butyl-14-(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-2-yl)-11-methyl-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-yl]-2-phenylanilino)benzene-1,2,3,4,5-pentol (CID 167515882) is 6-(N-[18-tert-butyl-14-(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-2-yl)-11-methyl-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-yl]-2-phenylanilino)benzene-1,2,3,4,5-pentol.

What is the SMILES notation for 6-(N-[18-tert-butyl-14-(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-2-yl)-11-methyl-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-yl]-2-phenylanilino)benzene-1,2,3,4,5-pentol?

The canonical SMILES for 6-(N-[18-tert-butyl-14-(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-2-yl)-11-methyl-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-yl]-2-phenylanilino)benzene-1,2,3,4,5-pentol is Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)c1ccccc1-4)c1cc(N(c4ccccc4-c4ccccc4)c4c(O)c(O)c(O)c(O)c4O)ccc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 6-(N-[18-tert-butyl-14-(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-2-yl)-11-methyl-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-yl]-2-phenylanilino)benzene-1,2,3,4,5-pentol?

The InChIKey is YUWQDTFYPLFXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H60BN3O5/c1-38-33-55-57-56(34-38)69(43-28-30-47-46-20-13-15-21-48(46)66(8,9)49(47)36-43)54-37-44(70(58-59(71)61(73)63(75)62(74)60(58)72)52-22-16-14-19-45(52)39-17-11-10-12-18-39)29-31-50(54)67(57)51-35-41(65(5,6)7)25-32-53(51)68(55)42-26-23-40(24-27-42)64(2,3)4/h10-37,71-75H,1-9H3.

What are the key properties of 6-(N-[18-tert-butyl-14-(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-2-yl)-11-methyl-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-yl]-2-phenylanilino)benzene-1,2,3,4,5-pentol?

6-(N-[18-tert-butyl-14-(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-2-yl)-11-methyl-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-yl]-2-phenylanilino)benzene-1,2,3,4,5-pentol has a molecular weight of 986.03 g/mol, XLogP of 14.64, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(N-[18-tert-butyl-14-(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-2-yl)-11-methyl-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-yl]-2-phenylanilino)benzene-1,2,3,4,5-pentol is sourced from PubChem (CID 167515882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).