5,10,15-tris(2,3,5,6-tetrafluoro-4-methoxyphenyl)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin

C40H40F12N4O3 — CID 91600959

IUPAC5,10,15-tris(2,3,5,6-tetrafluoro-4-methoxyphenyl)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin
SMILESCOc1c(F)c(F)c(C2C3CCC(N3)C3CCC(N3)C(c3c(F)c(F)c(OC)c(F)c3F)C3CCC(N3)C(c3c(F)c(F)c(OC)c(F)c3F)C3CCC2N3)c(F)c1F
InChIInChI=1S/C40H40F12N4O3/c1-57-38-32(47)26(41)23(27(42)33(38)48)20-14-6-4-12(53-14)13-5-7-15(54-13)21(24-28(43)34(49)39(58-2)35(50)29(24)44)17-9-11-19(56-17)22(18-10-8-16(20)55-18)25-30(45)36(51)40(59-3)37(52)31(25)46/h12-22,53-56H,4-11H2,1-3H3
InChIKeyJDSNYMUZGVGINW-UHFFFAOYSA-N
MW852.76 g/mol
LogP7.53
Rot. Bonds6

About 5,10,15-tris(2,3,5,6-tetrafluoro-4-methoxyphenyl)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin

5,10,15-tris(2,3,5,6-tetrafluoro-4-methoxyphenyl)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin (PubChem CID 91600959) has the molecular formula C40H40F12N4O3 and a molecular weight of 852.76 g/mol. Its IUPAC name is 5,10,15-tris(2,3,5,6-tetrafluoro-4-methoxyphenyl)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin.

Molecular Properties

Compound Name5,10,15-tris(2,3,5,6-tetrafluoro-4-methoxyphenyl)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin
PubChem CID91600959
Molecular FormulaC40H40F12N4O3
Molecular Weight852.76 g/mol
Exact Mass852.29
IUPAC Name5,10,15-tris(2,3,5,6-tetrafluoro-4-methoxyphenyl)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin
SMILESCOc1c(F)c(F)c(C2C3CCC(N3)C3CCC(N3)C(c3c(F)c(F)c(OC)c(F)c3F)C3CCC(N3)C(c3c(F)c(F)c(OC)c(F)c3F)C3CCC2N3)c(F)c1F
InChIInChI=1S/C40H40F12N4O3/c1-57-38-32(47)26(41)23(27(42)33(38)48)20-14-6-4-12(53-14)13-5-7-15(54-13)21(24-28(43)34(49)39(58-2)35(50)29(24)44)17-9-11-19(56-17)22(18-10-8-16(20)55-18)25-30(45)36(51)40(59-3)37(52)31(25)46/h12-22,53-56H,4-11H2,1-3H3
InChIKeyJDSNYMUZGVGINW-UHFFFAOYSA-N
XLogP7.53
TPSA75.81 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.76
LogP ≤ 57.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5,10,15-tris(2,3,5,6-tetrafluoro-4-methoxyphenyl)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5,10,15-tris(2,3,5,6-tetrafluoro-4-methoxyphenyl)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin?
The IUPAC name of 5,10,15-tris(2,3,5,6-tetrafluoro-4-methoxyphenyl)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin (CID 91600959) is 5,10,15-tris(2,3,5,6-tetrafluoro-4-methoxyphenyl)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin.
What is the SMILES notation for 5,10,15-tris(2,3,5,6-tetrafluoro-4-methoxyphenyl)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin?
The canonical SMILES for 5,10,15-tris(2,3,5,6-tetrafluoro-4-methoxyphenyl)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin is COc1c(F)c(F)c(C2C3CCC(N3)C3CCC(N3)C(c3c(F)c(F)c(OC)c(F)c3F)C3CCC(N3)C(c3c(F)c(F)c(OC)c(F)c3F)C3CCC2N3)c(F)c1F.
What is the InChIKey of 5,10,15-tris(2,3,5,6-tetrafluoro-4-methoxyphenyl)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin?
The InChIKey is JDSNYMUZGVGINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40F12N4O3/c1-57-38-32(47)26(41)23(27(42)33(38)48)20-14-6-4-12(53-14)13-5-7-15(54-13)21(24-28(43)34(49)39(58-2)35(50)29(24)44)17-9-11-19(56-17)22(18-10-8-16(20)55-18)25-30(45)36(51)40(59-3)37(52)31(25)46/h12-22,53-56H,4-11H2,1-3H3.
What are the key properties of 5,10,15-tris(2,3,5,6-tetrafluoro-4-methoxyphenyl)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin?
5,10,15-tris(2,3,5,6-tetrafluoro-4-methoxyphenyl)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin has a molecular weight of 852.76 g/mol, XLogP of 7.53, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15-tris(2,3,5,6-tetrafluoro-4-methoxyphenyl)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin is sourced from PubChem (CID 91600959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).