9-(4-fluorophenyl)-27-phenyl-18-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene

C63H51BFN3O — CID 158439895

IUPAC9-(4-fluorophenyl)-27-phenyl-18-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
SMILESCC(C)c1cc(C(C)C)c(B2c3ccccc3Oc3cc(-n4c5ccccc5c5c6c(c7ccccc7n6-c6ccc(F)cc6)c6c(c7ccccc7n6-c6ccccc6)c54)ccc32)c(C(C)C)c1
InChIInChI=1S/C63H51BFN3O/c1-37(2)40-34-48(38(3)4)60(49(35-40)39(5)6)64-50-23-13-17-27-55(50)69-56-36-44(32-33-51(56)64)68-54-26-16-12-22-47(54)59-62-57(46-21-11-15-25-53(46)67(62)43-30-28-41(65)29-31-43)61-58(63(59)68)45-20-10-14-24-52(45)66(61)42-18-8-7-9-19-42/h7-39H,1-6H3
InChIKeyBALZGYWQPVKBEC-UHFFFAOYSA-N
MW895.93 g/mol
LogP15.11
Rot. Bonds7

About 9-(4-fluorophenyl)-27-phenyl-18-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene

9-(4-fluorophenyl)-27-phenyl-18-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene (PubChem CID 158439895) has the molecular formula C63H51BFN3O and a molecular weight of 895.93 g/mol. Its IUPAC name is 9-(4-fluorophenyl)-27-phenyl-18-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene.

Molecular Properties

Compound Name9-(4-fluorophenyl)-27-phenyl-18-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
PubChem CID158439895
Molecular FormulaC63H51BFN3O
Molecular Weight895.93 g/mol
Exact Mass895.41
IUPAC Name9-(4-fluorophenyl)-27-phenyl-18-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
SMILESCC(C)c1cc(C(C)C)c(B2c3ccccc3Oc3cc(-n4c5ccccc5c5c6c(c7ccccc7n6-c6ccc(F)cc6)c6c(c7ccccc7n6-c6ccccc6)c54)ccc32)c(C(C)C)c1
InChIInChI=1S/C63H51BFN3O/c1-37(2)40-34-48(38(3)4)60(49(35-40)39(5)6)64-50-23-13-17-27-55(50)69-56-36-44(32-33-51(56)64)68-54-26-16-12-22-47(54)59-62-57(46-21-11-15-25-53(46)67(62)43-30-28-41(65)29-31-43)61-58(63(59)68)45-20-10-14-24-52(45)66(61)42-18-8-7-9-19-42/h7-39H,1-6H3
InChIKeyBALZGYWQPVKBEC-UHFFFAOYSA-N
XLogP15.11
TPSA24.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.93
LogP ≤ 515.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-(4-fluorophenyl)-27-phenyl-18-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-(4-fluorophenyl)-27-phenyl-18-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?
The IUPAC name of 9-(4-fluorophenyl)-27-phenyl-18-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene (CID 158439895) is 9-(4-fluorophenyl)-27-phenyl-18-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene.
What is the SMILES notation for 9-(4-fluorophenyl)-27-phenyl-18-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?
The canonical SMILES for 9-(4-fluorophenyl)-27-phenyl-18-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene is CC(C)c1cc(C(C)C)c(B2c3ccccc3Oc3cc(-n4c5ccccc5c5c6c(c7ccccc7n6-c6ccc(F)cc6)c6c(c7ccccc7n6-c6ccccc6)c54)ccc32)c(C(C)C)c1.
What is the InChIKey of 9-(4-fluorophenyl)-27-phenyl-18-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?
The InChIKey is BALZGYWQPVKBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H51BFN3O/c1-37(2)40-34-48(38(3)4)60(49(35-40)39(5)6)64-50-23-13-17-27-55(50)69-56-36-44(32-33-51(56)64)68-54-26-16-12-22-47(54)59-62-57(46-21-11-15-25-53(46)67(62)43-30-28-41(65)29-31-43)61-58(63(59)68)45-20-10-14-24-52(45)66(61)42-18-8-7-9-19-42/h7-39H,1-6H3.
What are the key properties of 9-(4-fluorophenyl)-27-phenyl-18-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?
9-(4-fluorophenyl)-27-phenyl-18-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene has a molecular weight of 895.93 g/mol, XLogP of 15.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-fluorophenyl)-27-phenyl-18-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene is sourced from PubChem (CID 158439895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).