3,7-ditert-butyl-10-[3-[6,16,23-tritert-butyl-19-(4-tert-butylphenyl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9,11,13(27),14(26),15,17,20(25),21,23-dodecaen-10-yl]phenyl]phenoxazine

C72H78BN3O — CID 171468833

About 3,7-ditert-butyl-10-[3-[6,16,23-tritert-butyl-19-(4-tert-butylphenyl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9,11,13(27),14(26),15,17,20(25),21,23-dodecaen-10-yl]phenyl]phenoxazine

3,7-ditert-butyl-10-[3-[6,16,23-tritert-butyl-19-(4-tert-butylphenyl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9,11,13(27),14(26),15,17,20(25),21,23-dodecaen-10-yl]phenyl]phenoxazine (PubChem CID 171468833) has the molecular formula C72H78BN3O and a molecular weight of 1012.25 g/mol. Its IUPAC name is 3,7-ditert-butyl-10-[3-[6,16,23-tritert-butyl-19-(4-tert-butylphenyl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9,11,13(27),14(26),15,17,20(25),21,23-dodecaen-10-yl]phenyl]phenoxazine.

Molecular Properties

• Compound Name: 3,7-ditert-butyl-10-[3-[6,16,23-tritert-butyl-19-(4-tert-butylphenyl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9,11,13(27),14(26),15,17,20(25),21,23-dodecaen-10-yl]phenyl]phenoxazine
• PubChem CID: 171468833
• Molecular Formula: C72H78BN3O
• Molecular Weight: 1012.25 g/mol
• Exact Mass: 1011.62
• IUPAC Name: 3,7-ditert-butyl-10-[3-[6,16,23-tritert-butyl-19-(4-tert-butylphenyl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9,11,13(27),14(26),15,17,20(25),21,23-dodecaen-10-yl]phenyl]phenoxazine
• SMILES: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4c(cc(C(C)(C)C)cc42)-c2ccc(-c4cccc(N5c6ccc(C(C)(C)C)cc6Oc6cc(C(C)(C)C)ccc65)c4)c4c5cc(C(C)(C)C)ccc5n3c24)cc1
• InChI: InChI=1S/C72H78BN3O/c1-67(2,3)44-22-28-50(29-23-44)74-58-33-25-46(69(7,8)9)39-56(58)73-65-54(38-49(40-61(65)74)72(16,17)18)53-31-30-52(64-55-37-45(68(4,5)6)24-32-57(55)76(73)66(53)64)43-20-19-21-51(36-43)75-59-34-26-47(70(10,11)12)41-62(59)77-63-42-48(71(13,14)15)27-35-60(63)75/h19-42H,1-18H3
• InChIKey: LFVJZLYWSBIGCW-UHFFFAOYSA-N
• XLogP: 19.24
• TPSA: 20.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1012.25
LogP ≤ 5	19.24
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 3,7-ditert-butyl-10-[3-[6,16,23-tritert-butyl-19-(4-tert-butylphenyl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9,11,13(27),14(26),15,17,20(25),21,23-dodecaen-10-yl]phenyl]phenoxazine?

The IUPAC name of 3,7-ditert-butyl-10-[3-[6,16,23-tritert-butyl-19-(4-tert-butylphenyl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9,11,13(27),14(26),15,17,20(25),21,23-dodecaen-10-yl]phenyl]phenoxazine (CID 171468833) is 3,7-ditert-butyl-10-[3-[6,16,23-tritert-butyl-19-(4-tert-butylphenyl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9,11,13(27),14(26),15,17,20(25),21,23-dodecaen-10-yl]phenyl]phenoxazine.

What is the SMILES notation for 3,7-ditert-butyl-10-[3-[6,16,23-tritert-butyl-19-(4-tert-butylphenyl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9,11,13(27),14(26),15,17,20(25),21,23-dodecaen-10-yl]phenyl]phenoxazine?

The canonical SMILES for 3,7-ditert-butyl-10-[3-[6,16,23-tritert-butyl-19-(4-tert-butylphenyl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9,11,13(27),14(26),15,17,20(25),21,23-dodecaen-10-yl]phenyl]phenoxazine is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4c(cc(C(C)(C)C)cc42)-c2ccc(-c4cccc(N5c6ccc(C(C)(C)C)cc6Oc6cc(C(C)(C)C)ccc65)c4)c4c5cc(C(C)(C)C)ccc5n3c24)cc1.

What is the InChIKey of 3,7-ditert-butyl-10-[3-[6,16,23-tritert-butyl-19-(4-tert-butylphenyl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9,11,13(27),14(26),15,17,20(25),21,23-dodecaen-10-yl]phenyl]phenoxazine?

The InChIKey is LFVJZLYWSBIGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H78BN3O/c1-67(2,3)44-22-28-50(29-23-44)74-58-33-25-46(69(7,8)9)39-56(58)73-65-54(38-49(40-61(65)74)72(16,17)18)53-31-30-52(64-55-37-45(68(4,5)6)24-32-57(55)76(73)66(53)64)43-20-19-21-51(36-43)75-59-34-26-47(70(10,11)12)41-62(59)77-63-42-48(71(13,14)15)27-35-60(63)75/h19-42H,1-18H3.

What are the key properties of 3,7-ditert-butyl-10-[3-[6,16,23-tritert-butyl-19-(4-tert-butylphenyl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9,11,13(27),14(26),15,17,20(25),21,23-dodecaen-10-yl]phenyl]phenoxazine?

3,7-ditert-butyl-10-[3-[6,16,23-tritert-butyl-19-(4-tert-butylphenyl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9,11,13(27),14(26),15,17,20(25),21,23-dodecaen-10-yl]phenyl]phenoxazine has a molecular weight of 1012.25 g/mol, XLogP of 19.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,7-ditert-butyl-10-[3-[6,16,23-tritert-butyl-19-(4-tert-butylphenyl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9,11,13(27),14(26),15,17,20(25),21,23-dodecaen-10-yl]phenyl]phenoxazine is sourced from PubChem (CID 171468833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).