5-[13-[(1Z)-3-fluorobuta-1,3-dienyl]-16-(4-fluorophenyl)-1,15,17,19,38-pentazanonacyclo[17.16.2.12,6.17,11.114,18.020,25.026,37.029,36.030,35]tetraconta-2(40),3,5,7,9,11(39),12,14,16,18(38),20,22,24,26(37),27,29(36),30,32,34-nonadecaen-4-yl]-2-phenyl-1,3-benzoxazole

C58H34F2N6O — CID 167309377

About 5-[13-[(1Z)-3-fluorobuta-1,3-dienyl]-16-(4-fluorophenyl)-1,15,17,19,38-pentazanonacyclo[17.16.2.12,6.17,11.114,18.020,25.026,37.029,36.030,35]tetraconta-2(40),3,5,7,9,11(39),12,14,16,18(38),20,22,24,26(37),27,29(36),30,32,34-nonadecaen-4-yl]-2-phenyl-1,3-benzoxazole

5-[13-[(1Z)-3-fluorobuta-1,3-dienyl]-16-(4-fluorophenyl)-1,15,17,19,38-pentazanonacyclo[17.16.2.12,6.17,11.114,18.020,25.026,37.029,36.030,35]tetraconta-2(40),3,5,7,9,11(39),12,14,16,18(38),20,22,24,26(37),27,29(36),30,32,34-nonadecaen-4-yl]-2-phenyl-1,3-benzoxazole (PubChem CID 167309377) has the molecular formula C58H34F2N6O and a molecular weight of 868.95 g/mol. Its IUPAC name is 5-[13-[(1Z)-3-fluorobuta-1,3-dienyl]-16-(4-fluorophenyl)-1,15,17,19,38-pentazanonacyclo[17.16.2.12,6.17,11.114,18.020,25.026,37.029,36.030,35]tetraconta-2(40),3,5,7,9,11(39),12,14,16,18(38),20,22,24,26(37),27,29(36),30,32,34-nonadecaen-4-yl]-2-phenyl-1,3-benzoxazole.

Molecular Properties

• Compound Name: 5-[13-[(1Z)-3-fluorobuta-1,3-dienyl]-16-(4-fluorophenyl)-1,15,17,19,38-pentazanonacyclo[17.16.2.12,6.17,11.114,18.020,25.026,37.029,36.030,35]tetraconta-2(40),3,5,7,9,11(39),12,14,16,18(38),20,22,24,26(37),27,29(36),30,32,34-nonadecaen-4-yl]-2-phenyl-1,3-benzoxazole
• PubChem CID: 167309377
• Molecular Formula: C58H34F2N6O
• Molecular Weight: 868.95 g/mol
• Exact Mass: 868.28
• IUPAC Name: 5-[13-[(1Z)-3-fluorobuta-1,3-dienyl]-16-(4-fluorophenyl)-1,15,17,19,38-pentazanonacyclo[17.16.2.12,6.17,11.114,18.020,25.026,37.029,36.030,35]tetraconta-2(40),3,5,7,9,11(39),12,14,16,18(38),20,22,24,26(37),27,29(36),30,32,34-nonadecaen-4-yl]-2-phenyl-1,3-benzoxazole
• SMILES: C=C(F)/C=C\c1cc2cccc(c2)c2cc(-c3ccc4oc(-c5ccccc5)nc4c3)cc(c2)n2c3ccccc3c3ccc4c5ccccc5n(c5nc(-c6ccc(F)cc6)nc1n5)c4c32
• InChI: InChI=1S/C58H34F2N6O/c1-34(59)18-19-40-29-35-10-9-13-38(28-35)41-30-42(39-22-27-52-49(33-39)61-57(67-52)37-11-3-2-4-12-37)32-44(31-41)65-50-16-7-5-14-45(50)47-25-26-48-46-15-6-8-17-51(46)66(54(48)53(47)65)58-63-55(62-56(40)64-58)36-20-23-43(60)24-21-36/h2-33H,1H2/b19-18-,40-29-
• InChIKey: QWXZGPYJVJOFMZ-DDMDCKGTSA-N
• XLogP: 15.20
• TPSA: 73.52 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.95
LogP ≤ 5	15.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[13-[(1Z)-3-fluorobuta-1,3-dienyl]-16-(4-fluorophenyl)-1,15,17,19,38-pentazanonacyclo[17.16.2.12,6.17,11.114,18.020,25.026,37.029,36.030,35]tetraconta-2(40),3,5,7,9,11(39),12,14,16,18(38),20,22,24,26(37),27,29(36),30,32,34-nonadecaen-4-yl]-2-phenyl-1,3-benzoxazole?

The IUPAC name of 5-[13-[(1Z)-3-fluorobuta-1,3-dienyl]-16-(4-fluorophenyl)-1,15,17,19,38-pentazanonacyclo[17.16.2.12,6.17,11.114,18.020,25.026,37.029,36.030,35]tetraconta-2(40),3,5,7,9,11(39),12,14,16,18(38),20,22,24,26(37),27,29(36),30,32,34-nonadecaen-4-yl]-2-phenyl-1,3-benzoxazole (CID 167309377) is 5-[13-[(1Z)-3-fluorobuta-1,3-dienyl]-16-(4-fluorophenyl)-1,15,17,19,38-pentazanonacyclo[17.16.2.12,6.17,11.114,18.020,25.026,37.029,36.030,35]tetraconta-2(40),3,5,7,9,11(39),12,14,16,18(38),20,22,24,26(37),27,29(36),30,32,34-nonadecaen-4-yl]-2-phenyl-1,3-benzoxazole.

What is the SMILES notation for 5-[13-[(1Z)-3-fluorobuta-1,3-dienyl]-16-(4-fluorophenyl)-1,15,17,19,38-pentazanonacyclo[17.16.2.12,6.17,11.114,18.020,25.026,37.029,36.030,35]tetraconta-2(40),3,5,7,9,11(39),12,14,16,18(38),20,22,24,26(37),27,29(36),30,32,34-nonadecaen-4-yl]-2-phenyl-1,3-benzoxazole?

The canonical SMILES for 5-[13-[(1Z)-3-fluorobuta-1,3-dienyl]-16-(4-fluorophenyl)-1,15,17,19,38-pentazanonacyclo[17.16.2.12,6.17,11.114,18.020,25.026,37.029,36.030,35]tetraconta-2(40),3,5,7,9,11(39),12,14,16,18(38),20,22,24,26(37),27,29(36),30,32,34-nonadecaen-4-yl]-2-phenyl-1,3-benzoxazole is C=C(F)/C=C\c1cc2cccc(c2)c2cc(-c3ccc4oc(-c5ccccc5)nc4c3)cc(c2)n2c3ccccc3c3ccc4c5ccccc5n(c5nc(-c6ccc(F)cc6)nc1n5)c4c32.

What is the InChIKey of 5-[13-[(1Z)-3-fluorobuta-1,3-dienyl]-16-(4-fluorophenyl)-1,15,17,19,38-pentazanonacyclo[17.16.2.12,6.17,11.114,18.020,25.026,37.029,36.030,35]tetraconta-2(40),3,5,7,9,11(39),12,14,16,18(38),20,22,24,26(37),27,29(36),30,32,34-nonadecaen-4-yl]-2-phenyl-1,3-benzoxazole?

The InChIKey is QWXZGPYJVJOFMZ-DDMDCKGTSA-N. The full InChI is InChI=1S/C58H34F2N6O/c1-34(59)18-19-40-29-35-10-9-13-38(28-35)41-30-42(39-22-27-52-49(33-39)61-57(67-52)37-11-3-2-4-12-37)32-44(31-41)65-50-16-7-5-14-45(50)47-25-26-48-46-15-6-8-17-51(46)66(54(48)53(47)65)58-63-55(62-56(40)64-58)36-20-23-43(60)24-21-36/h2-33H,1H2/b19-18-,40-29-.

What are the key properties of 5-[13-[(1Z)-3-fluorobuta-1,3-dienyl]-16-(4-fluorophenyl)-1,15,17,19,38-pentazanonacyclo[17.16.2.12,6.17,11.114,18.020,25.026,37.029,36.030,35]tetraconta-2(40),3,5,7,9,11(39),12,14,16,18(38),20,22,24,26(37),27,29(36),30,32,34-nonadecaen-4-yl]-2-phenyl-1,3-benzoxazole?

5-[13-[(1Z)-3-fluorobuta-1,3-dienyl]-16-(4-fluorophenyl)-1,15,17,19,38-pentazanonacyclo[17.16.2.12,6.17,11.114,18.020,25.026,37.029,36.030,35]tetraconta-2(40),3,5,7,9,11(39),12,14,16,18(38),20,22,24,26(37),27,29(36),30,32,34-nonadecaen-4-yl]-2-phenyl-1,3-benzoxazole has a molecular weight of 868.95 g/mol, XLogP of 15.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[13-[(1Z)-3-fluorobuta-1,3-dienyl]-16-(4-fluorophenyl)-1,15,17,19,38-pentazanonacyclo[17.16.2.12,6.17,11.114,18.020,25.026,37.029,36.030,35]tetraconta-2(40),3,5,7,9,11(39),12,14,16,18(38),20,22,24,26(37),27,29(36),30,32,34-nonadecaen-4-yl]-2-phenyl-1,3-benzoxazole is sourced from PubChem (CID 167309377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).