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

C54H33BN2O — CID 155644567

IUPAC16-[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
SMILESCOc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc(-c3ccc(B4c5ccccc5-c5ccc6c7cccnc7c7ncccc7c6c54)cc3)ccc1-2
InChIInChI=1S/C54H33BN2O/c1-58-35-23-25-39-38-24-20-33(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/h2-31H,1H3
InChIKeyBUGJWXWCSAJCOX-UHFFFAOYSA-N
MW736.68 g/mol
LogP10.45
Rot. Bonds3

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'-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 (PubChem CID 155644567) has the molecular formula C54H33BN2O and a molecular weight of 736.68 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.

Molecular Properties

Compound Name16-[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
PubChem CID155644567
Molecular FormulaC54H33BN2O
Molecular Weight736.68 g/mol
Exact Mass736.27
IUPAC Name16-[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
SMILESCOc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc(-c3ccc(B4c5ccccc5-c5ccc6c7cccnc7c7ncccc7c6c54)cc3)ccc1-2
InChIInChI=1S/C54H33BN2O/c1-58-35-23-25-39-38-24-20-33(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/h2-31H,1H3
InChIKeyBUGJWXWCSAJCOX-UHFFFAOYSA-N
XLogP10.45
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.68
LogP ≤ 510.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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?
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 (CID 155644567) 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.
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?
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 is COc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc(-c3ccc(B4c5ccccc5-c5ccc6c7cccnc7c7ncccc7c6c54)cc3)ccc1-2.
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?
The InChIKey is BUGJWXWCSAJCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33BN2O/c1-58-35-23-25-39-38-24-20-33(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/h2-31H,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'-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 has a molecular weight of 736.68 g/mol, XLogP of 10.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 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 is sourced from PubChem (CID 155644567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).