24-(4-tert-butylphenyl)-4-fluoro-8,13-dimethyl-31-oxa-1,7,24-triaza-19-boradecacyclo[21.14.2.12,6.17,14.08,13.020,38.025,30.032,37.018,40.019,41]hentetraconta-2(41),3,5,14,16,18(40),20(38),21,23(39),25,27,29,32,34,36-pentadecaene

C48H43BFN3O — CID 170666816

IUPAC24-(4-tert-butylphenyl)-4-fluoro-8,13-dimethyl-31-oxa-1,7,24-triaza-19-boradecacyclo[21.14.2.12,6.17,14.08,13.020,38.025,30.032,37.018,40.019,41]hentetraconta-2(41),3,5,14,16,18(40),20(38),21,23(39),25,27,29,32,34,36-pentadecaene
SMILESCC(C)(C)c1ccc(N2c3ccc4c(c3)N(c3ccccc3Oc3ccccc32)c2cc(F)cc3c2B4c2cccc4c2N3C2(C)CCCCC42C)cc1
InChIInChI=1S/C48H43BFN3O/c1-46(2,3)30-19-21-32(22-20-30)51-33-23-24-35-39(29-33)52(38-16-7-9-18-43(38)54-42-17-8-6-15-37(42)51)40-27-31(50)28-41-44(40)49(35)36-14-12-13-34-45(36)53(41)48(5)26-11-10-25-47(34,48)4/h6-9,12-24,27-29H,10-11,25-26H2,1-5H3
InChIKeyGBLPXPAIXJZVHV-UHFFFAOYSA-N
MW707.70 g/mol
LogP11.05
Rot. Bonds1

About 24-(4-tert-butylphenyl)-4-fluoro-8,13-dimethyl-31-oxa-1,7,24-triaza-19-boradecacyclo[21.14.2.12,6.17,14.08,13.020,38.025,30.032,37.018,40.019,41]hentetraconta-2(41),3,5,14,16,18(40),20(38),21,23(39),25,27,29,32,34,36-pentadecaene

24-(4-tert-butylphenyl)-4-fluoro-8,13-dimethyl-31-oxa-1,7,24-triaza-19-boradecacyclo[21.14.2.12,6.17,14.08,13.020,38.025,30.032,37.018,40.019,41]hentetraconta-2(41),3,5,14,16,18(40),20(38),21,23(39),25,27,29,32,34,36-pentadecaene (PubChem CID 170666816) has the molecular formula C48H43BFN3O and a molecular weight of 707.70 g/mol. Its IUPAC name is 24-(4-tert-butylphenyl)-4-fluoro-8,13-dimethyl-31-oxa-1,7,24-triaza-19-boradecacyclo[21.14.2.12,6.17,14.08,13.020,38.025,30.032,37.018,40.019,41]hentetraconta-2(41),3,5,14,16,18(40),20(38),21,23(39),25,27,29,32,34,36-pentadecaene.

Molecular Properties

Compound Name24-(4-tert-butylphenyl)-4-fluoro-8,13-dimethyl-31-oxa-1,7,24-triaza-19-boradecacyclo[21.14.2.12,6.17,14.08,13.020,38.025,30.032,37.018,40.019,41]hentetraconta-2(41),3,5,14,16,18(40),20(38),21,23(39),25,27,29,32,34,36-pentadecaene
PubChem CID170666816
Molecular FormulaC48H43BFN3O
Molecular Weight707.70 g/mol
Exact Mass707.35
IUPAC Name24-(4-tert-butylphenyl)-4-fluoro-8,13-dimethyl-31-oxa-1,7,24-triaza-19-boradecacyclo[21.14.2.12,6.17,14.08,13.020,38.025,30.032,37.018,40.019,41]hentetraconta-2(41),3,5,14,16,18(40),20(38),21,23(39),25,27,29,32,34,36-pentadecaene
SMILESCC(C)(C)c1ccc(N2c3ccc4c(c3)N(c3ccccc3Oc3ccccc32)c2cc(F)cc3c2B4c2cccc4c2N3C2(C)CCCCC42C)cc1
InChIInChI=1S/C48H43BFN3O/c1-46(2,3)30-19-21-32(22-20-30)51-33-23-24-35-39(29-33)52(38-16-7-9-18-43(38)54-42-17-8-6-15-37(42)51)40-27-31(50)28-41-44(40)49(35)36-14-12-13-34-45(36)53(41)48(5)26-11-10-25-47(34,48)4/h6-9,12-24,27-29H,10-11,25-26H2,1-5H3
InChIKeyGBLPXPAIXJZVHV-UHFFFAOYSA-N
XLogP11.05
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.70
LogP ≤ 511.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 24-(4-tert-butylphenyl)-4-fluoro-8,13-dimethyl-31-oxa-1,7,24-triaza-19-boradecacyclo[21.14.2.12,6.17,14.08,13.020,38.025,30.032,37.018,40.019,41]hentetraconta-2(41),3,5,14,16,18(40),20(38),21,23(39),25,27,29,32,34,36-pentadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 24-(4-tert-butylphenyl)-4-fluoro-8,13-dimethyl-31-oxa-1,7,24-triaza-19-boradecacyclo[21.14.2.12,6.17,14.08,13.020,38.025,30.032,37.018,40.019,41]hentetraconta-2(41),3,5,14,16,18(40),20(38),21,23(39),25,27,29,32,34,36-pentadecaene?
The IUPAC name of 24-(4-tert-butylphenyl)-4-fluoro-8,13-dimethyl-31-oxa-1,7,24-triaza-19-boradecacyclo[21.14.2.12,6.17,14.08,13.020,38.025,30.032,37.018,40.019,41]hentetraconta-2(41),3,5,14,16,18(40),20(38),21,23(39),25,27,29,32,34,36-pentadecaene (CID 170666816) is 24-(4-tert-butylphenyl)-4-fluoro-8,13-dimethyl-31-oxa-1,7,24-triaza-19-boradecacyclo[21.14.2.12,6.17,14.08,13.020,38.025,30.032,37.018,40.019,41]hentetraconta-2(41),3,5,14,16,18(40),20(38),21,23(39),25,27,29,32,34,36-pentadecaene.
What is the SMILES notation for 24-(4-tert-butylphenyl)-4-fluoro-8,13-dimethyl-31-oxa-1,7,24-triaza-19-boradecacyclo[21.14.2.12,6.17,14.08,13.020,38.025,30.032,37.018,40.019,41]hentetraconta-2(41),3,5,14,16,18(40),20(38),21,23(39),25,27,29,32,34,36-pentadecaene?
The canonical SMILES for 24-(4-tert-butylphenyl)-4-fluoro-8,13-dimethyl-31-oxa-1,7,24-triaza-19-boradecacyclo[21.14.2.12,6.17,14.08,13.020,38.025,30.032,37.018,40.019,41]hentetraconta-2(41),3,5,14,16,18(40),20(38),21,23(39),25,27,29,32,34,36-pentadecaene is CC(C)(C)c1ccc(N2c3ccc4c(c3)N(c3ccccc3Oc3ccccc32)c2cc(F)cc3c2B4c2cccc4c2N3C2(C)CCCCC42C)cc1.
What is the InChIKey of 24-(4-tert-butylphenyl)-4-fluoro-8,13-dimethyl-31-oxa-1,7,24-triaza-19-boradecacyclo[21.14.2.12,6.17,14.08,13.020,38.025,30.032,37.018,40.019,41]hentetraconta-2(41),3,5,14,16,18(40),20(38),21,23(39),25,27,29,32,34,36-pentadecaene?
The InChIKey is GBLPXPAIXJZVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H43BFN3O/c1-46(2,3)30-19-21-32(22-20-30)51-33-23-24-35-39(29-33)52(38-16-7-9-18-43(38)54-42-17-8-6-15-37(42)51)40-27-31(50)28-41-44(40)49(35)36-14-12-13-34-45(36)53(41)48(5)26-11-10-25-47(34,48)4/h6-9,12-24,27-29H,10-11,25-26H2,1-5H3.
What are the key properties of 24-(4-tert-butylphenyl)-4-fluoro-8,13-dimethyl-31-oxa-1,7,24-triaza-19-boradecacyclo[21.14.2.12,6.17,14.08,13.020,38.025,30.032,37.018,40.019,41]hentetraconta-2(41),3,5,14,16,18(40),20(38),21,23(39),25,27,29,32,34,36-pentadecaene?
24-(4-tert-butylphenyl)-4-fluoro-8,13-dimethyl-31-oxa-1,7,24-triaza-19-boradecacyclo[21.14.2.12,6.17,14.08,13.020,38.025,30.032,37.018,40.019,41]hentetraconta-2(41),3,5,14,16,18(40),20(38),21,23(39),25,27,29,32,34,36-pentadecaene has a molecular weight of 707.70 g/mol, XLogP of 11.05, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 24-(4-tert-butylphenyl)-4-fluoro-8,13-dimethyl-31-oxa-1,7,24-triaza-19-boradecacyclo[21.14.2.12,6.17,14.08,13.020,38.025,30.032,37.018,40.019,41]hentetraconta-2(41),3,5,14,16,18(40),20(38),21,23(39),25,27,29,32,34,36-pentadecaene is sourced from PubChem (CID 170666816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).