6-(2,3,4,5,6-pentafluorophenyl)-15,20-diphenyl-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaene

C41H23F5N4O — CID 101051656

IUPAC6-(2,3,4,5,6-pentafluorophenyl)-15,20-diphenyl-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaene
SMILESFc1c(F)c(F)c(-c2c3nc(c4ccc([nH]4)c(-c4ccccc4)c4ccc(o4)c(-c4ccccc4)c4ccc([nH]4)c4ccc2[nH]4)C=C3)c(F)c1F
InChIInChI=1S/C41H23F5N4O/c42-37-36(38(43)40(45)41(46)39(37)44)35-29-17-13-25(49-29)23-11-15-27(47-23)33(21-7-3-1-4-8-21)31-19-20-32(51-31)34(22-9-5-2-6-10-22)28-16-12-24(48-28)26-14-18-30(35)50-26/h1-20,47-49H/b25-23-,26-24-,33-27-,33-31-,34-28-,34-32-,35-29+,35-30+
InChIKeyIHWSHHGXPXQVEE-LSYGOPCCSA-N
MW682.65 g/mol
LogP11.70
Rot. Bonds3

About 6-(2,3,4,5,6-pentafluorophenyl)-15,20-diphenyl-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaene

6-(2,3,4,5,6-pentafluorophenyl)-15,20-diphenyl-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaene (PubChem CID 101051656) has the molecular formula C41H23F5N4O and a molecular weight of 682.65 g/mol. Its IUPAC name is 6-(2,3,4,5,6-pentafluorophenyl)-15,20-diphenyl-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaene.

Molecular Properties

Compound Name6-(2,3,4,5,6-pentafluorophenyl)-15,20-diphenyl-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaene
PubChem CID101051656
Molecular FormulaC41H23F5N4O
Molecular Weight682.65 g/mol
Exact Mass682.18
IUPAC Name6-(2,3,4,5,6-pentafluorophenyl)-15,20-diphenyl-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaene
SMILESFc1c(F)c(F)c(-c2c3nc(c4ccc([nH]4)c(-c4ccccc4)c4ccc(o4)c(-c4ccccc4)c4ccc([nH]4)c4ccc2[nH]4)C=C3)c(F)c1F
InChIInChI=1S/C41H23F5N4O/c42-37-36(38(43)40(45)41(46)39(37)44)35-29-17-13-25(49-29)23-11-15-27(47-23)33(21-7-3-1-4-8-21)31-19-20-32(51-31)34(22-9-5-2-6-10-22)28-16-12-24(48-28)26-14-18-30(35)50-26/h1-20,47-49H/b25-23-,26-24-,33-27-,33-31-,34-28-,34-32-,35-29+,35-30+
InChIKeyIHWSHHGXPXQVEE-LSYGOPCCSA-N
XLogP11.70
TPSA73.40 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.65
LogP ≤ 511.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 6-(2,3,4,5,6-pentafluorophenyl)-15,20-diphenyl-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3,4,5,6-pentafluorophenyl)-15,20-diphenyl-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaene?
The IUPAC name of 6-(2,3,4,5,6-pentafluorophenyl)-15,20-diphenyl-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaene (CID 101051656) is 6-(2,3,4,5,6-pentafluorophenyl)-15,20-diphenyl-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaene.
What is the SMILES notation for 6-(2,3,4,5,6-pentafluorophenyl)-15,20-diphenyl-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaene?
The canonical SMILES for 6-(2,3,4,5,6-pentafluorophenyl)-15,20-diphenyl-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaene is Fc1c(F)c(F)c(-c2c3nc(c4ccc([nH]4)c(-c4ccccc4)c4ccc(o4)c(-c4ccccc4)c4ccc([nH]4)c4ccc2[nH]4)C=C3)c(F)c1F.
What is the InChIKey of 6-(2,3,4,5,6-pentafluorophenyl)-15,20-diphenyl-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaene?
The InChIKey is IHWSHHGXPXQVEE-LSYGOPCCSA-N. The full InChI is InChI=1S/C41H23F5N4O/c42-37-36(38(43)40(45)41(46)39(37)44)35-29-17-13-25(49-29)23-11-15-27(47-23)33(21-7-3-1-4-8-21)31-19-20-32(51-31)34(22-9-5-2-6-10-22)28-16-12-24(48-28)26-14-18-30(35)50-26/h1-20,47-49H/b25-23-,26-24-,33-27-,33-31-,34-28-,34-32-,35-29+,35-30+.
What are the key properties of 6-(2,3,4,5,6-pentafluorophenyl)-15,20-diphenyl-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaene?
6-(2,3,4,5,6-pentafluorophenyl)-15,20-diphenyl-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaene has a molecular weight of 682.65 g/mol, XLogP of 11.70, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3,4,5,6-pentafluorophenyl)-15,20-diphenyl-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaene is sourced from PubChem (CID 101051656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).