9-(3-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(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene

C63H51BFN3O — CID 158298354

About 9-(3-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(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene

9-(3-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(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene (PubChem CID 158298354) has the molecular formula C63H51BFN3O and a molecular weight of 895.93 g/mol. Its IUPAC name is 9-(3-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(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene.

Molecular Properties

• Compound Name: 9-(3-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(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene
• PubChem CID: 158298354
• Molecular Formula: C63H51BFN3O
• Molecular Weight: 895.93 g/mol
• Exact Mass: 895.41
• IUPAC Name: 9-(3-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(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene
• SMILES: CC(C)c1cc(C(C)C)c(B2c3ccccc3Oc3cc(-n4c5ccccc5c5c6c(c7ccccc7n6-c6cccc(F)c6)c6c(c7ccccc7n6-c6ccccc6)c54)ccc32)c(C(C)C)c1
• InChI: InChI=1S/C63H51BFN3O/c1-37(2)40-33-48(38(3)4)60(49(34-40)39(5)6)64-50-26-13-17-30-55(50)69-56-36-44(31-32-51(56)64)68-54-29-16-12-25-47(54)59-62-58(46-24-11-15-28-53(46)67(62)43-22-18-19-41(65)35-43)61-57(63(59)68)45-23-10-14-27-52(45)66(61)42-20-8-7-9-21-42/h7-39H,1-6H3
• InChIKey: DBVXUIXJFCYGJO-UHFFFAOYSA-N
• XLogP: 15.11
• TPSA: 24.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.93
LogP ≤ 5	15.11
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 9-(3-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(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene?

The IUPAC name of 9-(3-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(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene (CID 158298354) is 9-(3-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(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene.

What is the SMILES notation for 9-(3-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(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene?

The canonical SMILES for 9-(3-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(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene is CC(C)c1cc(C(C)C)c(B2c3ccccc3Oc3cc(-n4c5ccccc5c5c6c(c7ccccc7n6-c6cccc(F)c6)c6c(c7ccccc7n6-c6ccccc6)c54)ccc32)c(C(C)C)c1.

What is the InChIKey of 9-(3-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(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene?

The InChIKey is DBVXUIXJFCYGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H51BFN3O/c1-37(2)40-33-48(38(3)4)60(49(34-40)39(5)6)64-50-26-13-17-30-55(50)69-56-36-44(31-32-51(56)64)68-54-29-16-12-25-47(54)59-62-58(46-24-11-15-28-53(46)67(62)43-22-18-19-41(65)35-43)61-57(63(59)68)45-23-10-14-27-52(45)66(61)42-20-8-7-9-21-42/h7-39H,1-6H3.

What are the key properties of 9-(3-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(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene?

9-(3-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(20),2(10),3,5,7,11(19),12,14,16,21,23,25-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-(3-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(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene is sourced from PubChem (CID 158298354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).