11,17-bis(4-tert-butylphenyl)-14-(9,9-dimethylacridin-10-yl)-6,22-difluoro-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene

C57H48BF2N3O2 — CID 158005554

About 11,17-bis(4-tert-butylphenyl)-14-(9,9-dimethylacridin-10-yl)-6,22-difluoro-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene

11,17-bis(4-tert-butylphenyl)-14-(9,9-dimethylacridin-10-yl)-6,22-difluoro-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene (PubChem CID 158005554) has the molecular formula C57H48BF2N3O2 and a molecular weight of 855.84 g/mol. Its IUPAC name is 11,17-bis(4-tert-butylphenyl)-14-(9,9-dimethylacridin-10-yl)-6,22-difluoro-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene.

Molecular Properties

• Compound Name: 11,17-bis(4-tert-butylphenyl)-14-(9,9-dimethylacridin-10-yl)-6,22-difluoro-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene
• PubChem CID: 158005554
• Molecular Formula: C57H48BF2N3O2
• Molecular Weight: 855.84 g/mol
• Exact Mass: 855.38
• IUPAC Name: 11,17-bis(4-tert-butylphenyl)-14-(9,9-dimethylacridin-10-yl)-6,22-difluoro-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc(N4c5ccccc5C(C)(C)c5ccccc54)cc4c3B(c3oc5cc(F)ccc5c32)c2oc3cc(F)ccc3c2N4c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C57H48BF2N3O2/c1-55(2,3)33-17-23-37(24-18-33)62-46-31-39(61-44-15-11-9-13-42(44)57(7,8)43-14-10-12-16-45(43)61)32-47-50(46)58(53-51(62)40-27-21-35(59)29-48(40)64-53)54-52(41-28-22-36(60)30-49(41)65-54)63(47)38-25-19-34(20-26-38)56(4,5)6/h9-32H,1-8H3
• InChIKey: SOPGLFYJHHCFHS-UHFFFAOYSA-N
• XLogP: 14.24
• TPSA: 36.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.84
LogP ≤ 5	14.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11,17-bis(4-tert-butylphenyl)-14-(9,9-dimethylacridin-10-yl)-6,22-difluoro-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene?

The IUPAC name of 11,17-bis(4-tert-butylphenyl)-14-(9,9-dimethylacridin-10-yl)-6,22-difluoro-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene (CID 158005554) is 11,17-bis(4-tert-butylphenyl)-14-(9,9-dimethylacridin-10-yl)-6,22-difluoro-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene.

What is the SMILES notation for 11,17-bis(4-tert-butylphenyl)-14-(9,9-dimethylacridin-10-yl)-6,22-difluoro-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene?

The canonical SMILES for 11,17-bis(4-tert-butylphenyl)-14-(9,9-dimethylacridin-10-yl)-6,22-difluoro-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene is CC(C)(C)c1ccc(N2c3cc(N4c5ccccc5C(C)(C)c5ccccc54)cc4c3B(c3oc5cc(F)ccc5c32)c2oc3cc(F)ccc3c2N4c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of 11,17-bis(4-tert-butylphenyl)-14-(9,9-dimethylacridin-10-yl)-6,22-difluoro-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene?

The InChIKey is SOPGLFYJHHCFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H48BF2N3O2/c1-55(2,3)33-17-23-37(24-18-33)62-46-31-39(61-44-15-11-9-13-42(44)57(7,8)43-14-10-12-16-45(43)61)32-47-50(46)58(53-51(62)40-27-21-35(59)29-48(40)64-53)54-52(41-28-22-36(60)30-49(41)65-54)63(47)38-25-19-34(20-26-38)56(4,5)6/h9-32H,1-8H3.

What are the key properties of 11,17-bis(4-tert-butylphenyl)-14-(9,9-dimethylacridin-10-yl)-6,22-difluoro-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene?

11,17-bis(4-tert-butylphenyl)-14-(9,9-dimethylacridin-10-yl)-6,22-difluoro-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene has a molecular weight of 855.84 g/mol, XLogP of 14.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11,17-bis(4-tert-butylphenyl)-14-(9,9-dimethylacridin-10-yl)-6,22-difluoro-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene is sourced from PubChem (CID 158005554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).