16-[4-(7'-methoxy-9,9'-spirobi[fluorene]-2'-yl)phenyl]-6,9-diaza-16-borahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1,3,5,7,9,11,13,15(23),17,19,21,24-dodecaene;16-[4-(7'-thiophen-2-yl-9,9'-spirobi[fluorene]-2'-yl)phenyl]-6,9-diaza-16-borahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1,3,5,7,9,11,13,15(23),17,19,21,24-dodecaene

C111H66B2N4OS — CID 157168957

About 16-[4-(7'-methoxy-9,9'-spirobi[fluorene]-2'-yl)phenyl]-6,9-diaza-16-borahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1,3,5,7,9,11,13,15(23),17,19,21,24-dodecaene;16-[4-(7'-thiophen-2-yl-9,9'-spirobi[fluorene]-2'-yl)phenyl]-6,9-diaza-16-borahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1,3,5,7,9,11,13,15(23),17,19,21,24-dodecaene

16-[4-(7'-methoxy-9,9'-spirobi[fluorene]-2'-yl)phenyl]-6,9-diaza-16-borahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1,3,5,7,9,11,13,15(23),17,19,21,24-dodecaene;16-[4-(7'-thiophen-2-yl-9,9'-spirobi[fluorene]-2'-yl)phenyl]-6,9-diaza-16-borahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1,3,5,7,9,11,13,15(23),17,19,21,24-dodecaene (PubChem CID 157168957) has the molecular formula C111H66B2N4OS and a molecular weight of 1525.47 g/mol. Its IUPAC name is 16-[4-(7'-methoxy-9,9'-spirobi[fluorene]-2'-yl)phenyl]-6,9-diaza-16-borahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1,3,5,7,9,11,13,15(23),17,19,21,24-dodecaene;16-[4-(7'-thiophen-2-yl-9,9'-spirobi[fluorene]-2'-yl)phenyl]-6,9-diaza-16-borahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1,3,5,7,9,11,13,15(23),17,19,21,24-dodecaene.

Molecular Properties

• Compound Name: 16-[4-(7'-methoxy-9,9'-spirobi[fluorene]-2'-yl)phenyl]-6,9-diaza-16-borahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1,3,5,7,9,11,13,15(23),17,19,21,24-dodecaene;16-[4-(7'-thiophen-2-yl-9,9'-spirobi[fluorene]-2'-yl)phenyl]-6,9-diaza-16-borahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1,3,5,7,9,11,13,15(23),17,19,21,24-dodecaene
• PubChem CID: 157168957
• Molecular Formula: C111H66B2N4OS
• Molecular Weight: 1525.47 g/mol
• Exact Mass: 1524.51
• IUPAC Name: 16-[4-(7'-methoxy-9,9'-spirobi[fluorene]-2'-yl)phenyl]-6,9-diaza-16-borahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1,3,5,7,9,11,13,15(23),17,19,21,24-dodecaene;16-[4-(7'-thiophen-2-yl-9,9'-spirobi[fluorene]-2'-yl)phenyl]-6,9-diaza-16-borahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1,3,5,7,9,11,13,15(23),17,19,21,24-dodecaene
• SMILES: COc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc(-c3ccc(B4c5ccccc5-c5ccc6c7cccnc7c7ncccc7c6c54)cc3)ccc1-2.c1csc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cc(-c4ccc(B5c6ccccc6-c6ccc7c8cccnc8c8ncccc8c7c65)cc4)ccc2-3)c1
• InChI: InChI=1S/C57H33BN2S.C54H33BN2O/c1-4-15-47-38(10-1)39-11-2-5-16-48(39)57(47)49-32-35(21-25-40(49)41-26-22-36(33-50(41)57)52-18-9-31-61-52)34-19-23-37(24-20-34)58-51-17-6-3-12-42(51)44-28-27-43-45-13-7-29-59-55(45)56-46(14-8-30-60-56)53(43)54(44)58;1-58-35-23-25-39-38-24-20-33(30-47(38)54(48(39)31-35)45-15-5-2-10-36(45)37-11-3-6-16-46(37)54)32-18-21-34(22-19-32)55-49-17-7-4-12-40(49)42-27-26-41-43-13-8-28-56-52(43)53-44(14-9-29-57-53)50(41)51(42)55/h1-33H;2-31H,1H3
• InChIKey: ANFRFRZMMAIIFU-UHFFFAOYSA-N
• XLogP: 22.62
• TPSA: 60.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1525.47
LogP ≤ 5	22.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16-[4-(7'-methoxy-9,9'-spirobi[fluorene]-2'-yl)phenyl]-6,9-diaza-16-borahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1,3,5,7,9,11,13,15(23),17,19,21,24-dodecaene;16-[4-(7'-thiophen-2-yl-9,9'-spirobi[fluorene]-2'-yl)phenyl]-6,9-diaza-16-borahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1,3,5,7,9,11,13,15(23),17,19,21,24-dodecaene?

The IUPAC name of 16-[4-(7'-methoxy-9,9'-spirobi[fluorene]-2'-yl)phenyl]-6,9-diaza-16-borahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1,3,5,7,9,11,13,15(23),17,19,21,24-dodecaene;16-[4-(7'-thiophen-2-yl-9,9'-spirobi[fluorene]-2'-yl)phenyl]-6,9-diaza-16-borahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1,3,5,7,9,11,13,15(23),17,19,21,24-dodecaene (CID 157168957) is 16-[4-(7'-methoxy-9,9'-spirobi[fluorene]-2'-yl)phenyl]-6,9-diaza-16-borahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1,3,5,7,9,11,13,15(23),17,19,21,24-dodecaene;16-[4-(7'-thiophen-2-yl-9,9'-spirobi[fluorene]-2'-yl)phenyl]-6,9-diaza-16-borahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1,3,5,7,9,11,13,15(23),17,19,21,24-dodecaene.

What is the SMILES notation for 16-[4-(7'-methoxy-9,9'-spirobi[fluorene]-2'-yl)phenyl]-6,9-diaza-16-borahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1,3,5,7,9,11,13,15(23),17,19,21,24-dodecaene;16-[4-(7'-thiophen-2-yl-9,9'-spirobi[fluorene]-2'-yl)phenyl]-6,9-diaza-16-borahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1,3,5,7,9,11,13,15(23),17,19,21,24-dodecaene?

The canonical SMILES for 16-[4-(7'-methoxy-9,9'-spirobi[fluorene]-2'-yl)phenyl]-6,9-diaza-16-borahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1,3,5,7,9,11,13,15(23),17,19,21,24-dodecaene;16-[4-(7'-thiophen-2-yl-9,9'-spirobi[fluorene]-2'-yl)phenyl]-6,9-diaza-16-borahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1,3,5,7,9,11,13,15(23),17,19,21,24-dodecaene is COc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc(-c3ccc(B4c5ccccc5-c5ccc6c7cccnc7c7ncccc7c6c54)cc3)ccc1-2.c1csc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cc(-c4ccc(B5c6ccccc6-c6ccc7c8cccnc8c8ncccc8c7c65)cc4)ccc2-3)c1.

What is the InChIKey of 16-[4-(7'-methoxy-9,9'-spirobi[fluorene]-2'-yl)phenyl]-6,9-diaza-16-borahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1,3,5,7,9,11,13,15(23),17,19,21,24-dodecaene;16-[4-(7'-thiophen-2-yl-9,9'-spirobi[fluorene]-2'-yl)phenyl]-6,9-diaza-16-borahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1,3,5,7,9,11,13,15(23),17,19,21,24-dodecaene?

The InChIKey is ANFRFRZMMAIIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H33BN2S.C54H33BN2O/c1-4-15-47-38(10-1)39-11-2-5-16-48(39)57(47)49-32-35(21-25-40(49)41-26-22-36(33-50(41)57)52-18-9-31-61-52)34-19-23-37(24-20-34)58-51-17-6-3-12-42(51)44-28-27-43-45-13-7-29-59-55(45)56-46(14-8-30-60-56)53(43)54(44)58;1-58-35-23-25-39-38-24-20-33(30-47(38)54(48(39)31-35)45-15-5-2-10-36(45)37-11-3-6-16-46(37)54)32-18-21-34(22-19-32)55-49-17-7-4-12-40(49)42-27-26-41-43-13-8-28-56-52(43)53-44(14-9-29-57-53)50(41)51(42)55/h1-33H;2-31H,1H3.

What are the key properties of 16-[4-(7'-methoxy-9,9'-spirobi[fluorene]-2'-yl)phenyl]-6,9-diaza-16-borahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1,3,5,7,9,11,13,15(23),17,19,21,24-dodecaene;16-[4-(7'-thiophen-2-yl-9,9'-spirobi[fluorene]-2'-yl)phenyl]-6,9-diaza-16-borahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1,3,5,7,9,11,13,15(23),17,19,21,24-dodecaene?

16-[4-(7'-methoxy-9,9'-spirobi[fluorene]-2'-yl)phenyl]-6,9-diaza-16-borahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1,3,5,7,9,11,13,15(23),17,19,21,24-dodecaene;16-[4-(7'-thiophen-2-yl-9,9'-spirobi[fluorene]-2'-yl)phenyl]-6,9-diaza-16-borahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1,3,5,7,9,11,13,15(23),17,19,21,24-dodecaene has a molecular weight of 1525.47 g/mol, XLogP of 22.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[4-(7'-methoxy-9,9'-spirobi[fluorene]-2'-yl)phenyl]-6,9-diaza-16-borahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1,3,5,7,9,11,13,15(23),17,19,21,24-dodecaene;16-[4-(7'-thiophen-2-yl-9,9'-spirobi[fluorene]-2'-yl)phenyl]-6,9-diaza-16-borahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1,3,5,7,9,11,13,15(23),17,19,21,24-dodecaene is sourced from PubChem (CID 157168957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).