14-methyl-6,7,22,23-tetraphenoxy-15-[(2E)-1,1,1-trifluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]-3,5,8,10,13,16,19,21,24,26-decazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene

C47H26F6N10O4 — CID 143591802

IUPAC14-methyl-6,7,22,23-tetraphenoxy-15-[(2E)-1,1,1-trifluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]-3,5,8,10,13,16,19,21,24,26-decazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene
SMILESC=C(/C=C(\c1nc2c(nc1C)c1nc3nc(Oc4ccccc4)c(Oc4ccccc4)nc3nc1c1nc3nc(Oc4ccccc4)c(Oc4ccccc4)nc3nc21)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C47H26F6N10O4/c1-24(46(48,49)50)23-30(47(51,52)53)31-25(2)54-32-33(55-31)35-37(59-41-39(57-35)61-43(65-27-17-9-4-10-18-27)45(63-41)67-29-21-13-6-14-22-29)36-34(32)56-38-40(58-36)62-44(66-28-19-11-5-12-20-28)42(60-38)64-26-15-7-3-8-16-26/h3-23H,1H2,2H3/b30-23+
InChIKeyKNXCOLWEGZLREO-JJKYIXSRSA-N
MW908.78 g/mol
LogP11.94
Rot. Bonds10

About 14-methyl-6,7,22,23-tetraphenoxy-15-[(2E)-1,1,1-trifluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]-3,5,8,10,13,16,19,21,24,26-decazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene

14-methyl-6,7,22,23-tetraphenoxy-15-[(2E)-1,1,1-trifluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]-3,5,8,10,13,16,19,21,24,26-decazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene (PubChem CID 143591802) has the molecular formula C47H26F6N10O4 and a molecular weight of 908.78 g/mol. Its IUPAC name is 14-methyl-6,7,22,23-tetraphenoxy-15-[(2E)-1,1,1-trifluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]-3,5,8,10,13,16,19,21,24,26-decazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene.

Molecular Properties

Compound Name14-methyl-6,7,22,23-tetraphenoxy-15-[(2E)-1,1,1-trifluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]-3,5,8,10,13,16,19,21,24,26-decazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene
PubChem CID143591802
Molecular FormulaC47H26F6N10O4
Molecular Weight908.78 g/mol
Exact Mass908.20
IUPAC Name14-methyl-6,7,22,23-tetraphenoxy-15-[(2E)-1,1,1-trifluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]-3,5,8,10,13,16,19,21,24,26-decazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene
SMILESC=C(/C=C(\c1nc2c(nc1C)c1nc3nc(Oc4ccccc4)c(Oc4ccccc4)nc3nc1c1nc3nc(Oc4ccccc4)c(Oc4ccccc4)nc3nc21)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C47H26F6N10O4/c1-24(46(48,49)50)23-30(47(51,52)53)31-25(2)54-32-33(55-31)35-37(59-41-39(57-35)61-43(65-27-17-9-4-10-18-27)45(63-41)67-29-21-13-6-14-22-29)36-34(32)56-38-40(58-36)62-44(66-28-19-11-5-12-20-28)42(60-38)64-26-15-7-3-8-16-26/h3-23H,1H2,2H3/b30-23+
InChIKeyKNXCOLWEGZLREO-JJKYIXSRSA-N
XLogP11.94
TPSA165.82 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500908.78
LogP ≤ 511.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 14-methyl-6,7,22,23-tetraphenoxy-15-[(2E)-1,1,1-trifluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]-3,5,8,10,13,16,19,21,24,26-decazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-methyl-6,7,22,23-tetraphenoxy-15-[(2E)-1,1,1-trifluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]-3,5,8,10,13,16,19,21,24,26-decazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene?
The IUPAC name of 14-methyl-6,7,22,23-tetraphenoxy-15-[(2E)-1,1,1-trifluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]-3,5,8,10,13,16,19,21,24,26-decazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene (CID 143591802) is 14-methyl-6,7,22,23-tetraphenoxy-15-[(2E)-1,1,1-trifluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]-3,5,8,10,13,16,19,21,24,26-decazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene.
What is the SMILES notation for 14-methyl-6,7,22,23-tetraphenoxy-15-[(2E)-1,1,1-trifluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]-3,5,8,10,13,16,19,21,24,26-decazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene?
The canonical SMILES for 14-methyl-6,7,22,23-tetraphenoxy-15-[(2E)-1,1,1-trifluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]-3,5,8,10,13,16,19,21,24,26-decazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene is C=C(/C=C(\c1nc2c(nc1C)c1nc3nc(Oc4ccccc4)c(Oc4ccccc4)nc3nc1c1nc3nc(Oc4ccccc4)c(Oc4ccccc4)nc3nc21)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 14-methyl-6,7,22,23-tetraphenoxy-15-[(2E)-1,1,1-trifluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]-3,5,8,10,13,16,19,21,24,26-decazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene?
The InChIKey is KNXCOLWEGZLREO-JJKYIXSRSA-N. The full InChI is InChI=1S/C47H26F6N10O4/c1-24(46(48,49)50)23-30(47(51,52)53)31-25(2)54-32-33(55-31)35-37(59-41-39(57-35)61-43(65-27-17-9-4-10-18-27)45(63-41)67-29-21-13-6-14-22-29)36-34(32)56-38-40(58-36)62-44(66-28-19-11-5-12-20-28)42(60-38)64-26-15-7-3-8-16-26/h3-23H,1H2,2H3/b30-23+.
What are the key properties of 14-methyl-6,7,22,23-tetraphenoxy-15-[(2E)-1,1,1-trifluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]-3,5,8,10,13,16,19,21,24,26-decazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene?
14-methyl-6,7,22,23-tetraphenoxy-15-[(2E)-1,1,1-trifluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]-3,5,8,10,13,16,19,21,24,26-decazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene has a molecular weight of 908.78 g/mol, XLogP of 11.94, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 14-methyl-6,7,22,23-tetraphenoxy-15-[(2E)-1,1,1-trifluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]-3,5,8,10,13,16,19,21,24,26-decazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene is sourced from PubChem (CID 143591802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).