7-tert-butyl-10-[17-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]-9-methylphenoxazine-1,2,3,4-tetrol

C65H64BN3O5 — CID 167515949

About 7-tert-butyl-10-[17-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]-9-methylphenoxazine-1,2,3,4-tetrol

7-tert-butyl-10-[17-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]-9-methylphenoxazine-1,2,3,4-tetrol (PubChem CID 167515949) has the molecular formula C65H64BN3O5 and a molecular weight of 978.05 g/mol. Its IUPAC name is 7-tert-butyl-10-[17-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]-9-methylphenoxazine-1,2,3,4-tetrol.

Molecular Properties

• Compound Name: 7-tert-butyl-10-[17-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]-9-methylphenoxazine-1,2,3,4-tetrol
• PubChem CID: 167515949
• Molecular Formula: C65H64BN3O5
• Molecular Weight: 978.05 g/mol
• Exact Mass: 977.49
• IUPAC Name: 7-tert-butyl-10-[17-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]-9-methylphenoxazine-1,2,3,4-tetrol
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1cc(C(C)(C)C)ccc1B3c1ccc(N3c4c(C)cc(C(C)(C)C)cc4Oc4c(O)c(O)c(O)c(O)c43)cc1N2c1ccc2c(c1)C(C)(C)c1ccccc1-2
• InChI: InChI=1S/C65H64BN3O5/c1-35-28-51-54-52(29-35)68(41-23-25-44-43-16-14-15-17-45(43)65(12,13)46(44)33-41)50-34-42(69-55-36(2)30-39(64(9,10)11)32-53(55)74-61-56(69)57(70)58(71)59(72)60(61)73)24-27-48(50)66(54)47-26-20-38(63(6,7)8)31-49(47)67(51)40-21-18-37(19-22-40)62(3,4)5/h14-34,70-73H,1-13H3
• InChIKey: UUXRMPPYRKZYMI-UHFFFAOYSA-N
• XLogP: 14.98
• TPSA: 99.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	978.05
LogP ≤ 5	14.98
H-Bond Donors ≤ 5	4
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 7-tert-butyl-10-[17-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]-9-methylphenoxazine-1,2,3,4-tetrol?

The IUPAC name of 7-tert-butyl-10-[17-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]-9-methylphenoxazine-1,2,3,4-tetrol (CID 167515949) is 7-tert-butyl-10-[17-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]-9-methylphenoxazine-1,2,3,4-tetrol.

What is the SMILES notation for 7-tert-butyl-10-[17-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]-9-methylphenoxazine-1,2,3,4-tetrol?

The canonical SMILES for 7-tert-butyl-10-[17-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]-9-methylphenoxazine-1,2,3,4-tetrol is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1cc(C(C)(C)C)ccc1B3c1ccc(N3c4c(C)cc(C(C)(C)C)cc4Oc4c(O)c(O)c(O)c(O)c43)cc1N2c1ccc2c(c1)C(C)(C)c1ccccc1-2.

What is the InChIKey of 7-tert-butyl-10-[17-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]-9-methylphenoxazine-1,2,3,4-tetrol?

The InChIKey is UUXRMPPYRKZYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H64BN3O5/c1-35-28-51-54-52(29-35)68(41-23-25-44-43-16-14-15-17-45(43)65(12,13)46(44)33-41)50-34-42(69-55-36(2)30-39(64(9,10)11)32-53(55)74-61-56(69)57(70)58(71)59(72)60(61)73)24-27-48(50)66(54)47-26-20-38(63(6,7)8)31-49(47)67(51)40-21-18-37(19-22-40)62(3,4)5/h14-34,70-73H,1-13H3.

What are the key properties of 7-tert-butyl-10-[17-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]-9-methylphenoxazine-1,2,3,4-tetrol?

7-tert-butyl-10-[17-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]-9-methylphenoxazine-1,2,3,4-tetrol has a molecular weight of 978.05 g/mol, XLogP of 14.98, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-tert-butyl-10-[17-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]-9-methylphenoxazine-1,2,3,4-tetrol is sourced from PubChem (CID 167515949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).