19,25-ditert-butyl-22-(4-fluorophenyl)-9,9-diphenyl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene

About 19,25-ditert-butyl-22-(4-fluorophenyl)-9,9-diphenyl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene

19,25-ditert-butyl-22-(4-fluorophenyl)-9,9-diphenyl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene (PubChem CID 162701035) has the molecular formula C50H44BFN2Si and a molecular weight of 730.81 g/mol. Its IUPAC name is 19,25-ditert-butyl-22-(4-fluorophenyl)-9,9-diphenyl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene.

Molecular Properties

Compound Name	19,25-ditert-butyl-22-(4-fluorophenyl)-9,9-diphenyl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene
PubChem CID	162701035
Molecular Formula	C50H44BFN2Si
Molecular Weight	730.81 g/mol
Exact Mass	730.34
IUPAC Name	19,25-ditert-butyl-22-(4-fluorophenyl)-9,9-diphenyl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene
SMILES	CC(C)(C)c1ccc2c(c1)N(c1ccc(F)cc1)c1cc(C(C)(C)C)cc3c1B2c1cccc2c1N3c1ccccc1[Si]2(c1ccccc1)c1ccccc1
InChI	InChI=1S/C50H44BFN2Si/c1-49(2,3)33-24-29-39-42(30-33)53(36-27-25-35(52)26-28-36)43-31-34(50(4,5)6)32-44-47(43)51(39)40-20-15-23-46-48(40)54(44)41-21-13-14-22-45(41)55(46,37-16-9-7-10-17-37)38-18-11-8-12-19-38/h7-32H,1-6H3
InChIKey	YMDJGOFIQOIRNJ-UHFFFAOYSA-N
XLogP	8.19
TPSA	6.48 Å²
H-Bond Donors
H-Bond Acceptors	2
Rotatable Bonds	3
Heavy Atoms	55
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.81
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 19,25-ditert-butyl-22-(4-fluorophenyl)-9,9-diphenyl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene?

The IUPAC name of 19,25-ditert-butyl-22-(4-fluorophenyl)-9,9-diphenyl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene (CID 162701035) is 19,25-ditert-butyl-22-(4-fluorophenyl)-9,9-diphenyl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene.

What is the SMILES notation for 19,25-ditert-butyl-22-(4-fluorophenyl)-9,9-diphenyl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene?

The canonical SMILES for 19,25-ditert-butyl-22-(4-fluorophenyl)-9,9-diphenyl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene is CC(C)(C)c1ccc2c(c1)N(c1ccc(F)cc1)c1cc(C(C)(C)C)cc3c1B2c1cccc2c1N3c1ccccc1[Si]2(c1ccccc1)c1ccccc1.

What is the InChIKey of 19,25-ditert-butyl-22-(4-fluorophenyl)-9,9-diphenyl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene?

The InChIKey is YMDJGOFIQOIRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H44BFN2Si/c1-49(2,3)33-24-29-39-42(30-33)53(36-27-25-35(52)26-28-36)43-31-34(50(4,5)6)32-44-47(43)51(39)40-20-15-23-46-48(40)54(44)41-21-13-14-22-45(41)55(46,37-16-9-7-10-17-37)38-18-11-8-12-19-38/h7-32H,1-6H3.

What are the key properties of 19,25-ditert-butyl-22-(4-fluorophenyl)-9,9-diphenyl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene?

19,25-ditert-butyl-22-(4-fluorophenyl)-9,9-diphenyl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene has a molecular weight of 730.81 g/mol, XLogP of 8.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 19,25-ditert-butyl-22-(4-fluorophenyl)-9,9-diphenyl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene is sourced from PubChem (CID 162701035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).