5,10,15-tris(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)-22,24-dihydro-21H-corrin

C46H20F12N4O3 — CID 121261665

IUPAC5,10,15-tris(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)-22,24-dihydro-21H-corrin
SMILESC#CCOc1c(F)c(F)c(-c2c3nc(c(-c4c(F)c(F)c(OCC#C)c(F)c4F)c4ccc([nH]4)c4ccc([nH]4)c(-c4c(F)c(F)c(OCC#C)c(F)c4F)c4ccc2[nH]4)C=C3)c(F)c1F
InChIInChI=1S/C46H20F12N4O3/c1-4-15-63-44-38(53)32(47)29(33(48)39(44)54)26-20-9-7-18(59-20)19-8-10-21(60-19)27(30-34(49)40(55)45(64-16-5-2)41(56)35(30)50)23-12-14-25(62-23)28(24-13-11-22(26)61-24)31-36(51)42(57)46(65-17-6-3)43(58)37(31)52/h1-3,7-14,59-61H,15-17H2/b19-18-,26-20+,26-22+,27-21+,27-23+,28-24+,28-25+
InChIKeyXPXITXUAPFHLLO-VRNXPLIMSA-N
MW904.67 g/mol
LogP11.40
Rot. Bonds9

About 5,10,15-tris(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)-22,24-dihydro-21H-corrin

5,10,15-tris(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)-22,24-dihydro-21H-corrin (PubChem CID 121261665) has the molecular formula C46H20F12N4O3 and a molecular weight of 904.67 g/mol. Its IUPAC name is 5,10,15-tris(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)-22,24-dihydro-21H-corrin.

Molecular Properties

Compound Name5,10,15-tris(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)-22,24-dihydro-21H-corrin
PubChem CID121261665
Molecular FormulaC46H20F12N4O3
Molecular Weight904.67 g/mol
Exact Mass904.13
IUPAC Name5,10,15-tris(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)-22,24-dihydro-21H-corrin
SMILESC#CCOc1c(F)c(F)c(-c2c3nc(c(-c4c(F)c(F)c(OCC#C)c(F)c4F)c4ccc([nH]4)c4ccc([nH]4)c(-c4c(F)c(F)c(OCC#C)c(F)c4F)c4ccc2[nH]4)C=C3)c(F)c1F
InChIInChI=1S/C46H20F12N4O3/c1-4-15-63-44-38(53)32(47)29(33(48)39(44)54)26-20-9-7-18(59-20)19-8-10-21(60-19)27(30-34(49)40(55)45(64-16-5-2)41(56)35(30)50)23-12-14-25(62-23)28(24-13-11-22(26)61-24)31-36(51)42(57)46(65-17-6-3)43(58)37(31)52/h1-3,7-14,59-61H,15-17H2/b19-18-,26-20+,26-22+,27-21+,27-23+,28-24+,28-25+
InChIKeyXPXITXUAPFHLLO-VRNXPLIMSA-N
XLogP11.40
TPSA87.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.67
LogP ≤ 511.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,10,15-tris(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)-22,24-dihydro-21H-corrin?
The IUPAC name of 5,10,15-tris(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)-22,24-dihydro-21H-corrin (CID 121261665) is 5,10,15-tris(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)-22,24-dihydro-21H-corrin.
What is the SMILES notation for 5,10,15-tris(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)-22,24-dihydro-21H-corrin?
The canonical SMILES for 5,10,15-tris(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)-22,24-dihydro-21H-corrin is C#CCOc1c(F)c(F)c(-c2c3nc(c(-c4c(F)c(F)c(OCC#C)c(F)c4F)c4ccc([nH]4)c4ccc([nH]4)c(-c4c(F)c(F)c(OCC#C)c(F)c4F)c4ccc2[nH]4)C=C3)c(F)c1F.
What is the InChIKey of 5,10,15-tris(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)-22,24-dihydro-21H-corrin?
The InChIKey is XPXITXUAPFHLLO-VRNXPLIMSA-N. The full InChI is InChI=1S/C46H20F12N4O3/c1-4-15-63-44-38(53)32(47)29(33(48)39(44)54)26-20-9-7-18(59-20)19-8-10-21(60-19)27(30-34(49)40(55)45(64-16-5-2)41(56)35(30)50)23-12-14-25(62-23)28(24-13-11-22(26)61-24)31-36(51)42(57)46(65-17-6-3)43(58)37(31)52/h1-3,7-14,59-61H,15-17H2/b19-18-,26-20+,26-22+,27-21+,27-23+,28-24+,28-25+.
What are the key properties of 5,10,15-tris(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)-22,24-dihydro-21H-corrin?
5,10,15-tris(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)-22,24-dihydro-21H-corrin has a molecular weight of 904.67 g/mol, XLogP of 11.40, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15-tris(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)-22,24-dihydro-21H-corrin is sourced from PubChem (CID 121261665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).