(5Z,10Z,14Z)-5,10,15-tris(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)-23,24-dihydro-4H-corrin

C46H20F12N4O3 — CID 153316053

IUPAC(5Z,10Z,14Z)-5,10,15-tris(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)-23,24-dihydro-4H-corrin
SMILESC#CCOc1c(F)c(F)c(/C2=C3\C=CC(=N3)/C(c3c(F)c(F)c(OCC#C)c(F)c3F)=c3/cc/c([nH]3)=C(\c3c(F)c(F)c(OCC#C)c(F)c3F)c3ccc([nH]3)C3=NC2C=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/h1-3,7-14,20,60,62H,15-17H2/b26-22+,27-23+,28-25+
InChIKeyHUASAYKUAOYRTM-KCODNSKVSA-N
MW904.67 g/mol
LogP7.66
Rot. Bonds9

About (5Z,10Z,14Z)-5,10,15-tris(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)-23,24-dihydro-4H-corrin

(5Z,10Z,14Z)-5,10,15-tris(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)-23,24-dihydro-4H-corrin (PubChem CID 153316053) has the molecular formula C46H20F12N4O3 and a molecular weight of 904.67 g/mol. Its IUPAC name is (5Z,10Z,14Z)-5,10,15-tris(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)-23,24-dihydro-4H-corrin.

Molecular Properties

Compound Name(5Z,10Z,14Z)-5,10,15-tris(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)-23,24-dihydro-4H-corrin
PubChem CID153316053
Molecular FormulaC46H20F12N4O3
Molecular Weight904.67 g/mol
Exact Mass904.13
IUPAC Name(5Z,10Z,14Z)-5,10,15-tris(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)-23,24-dihydro-4H-corrin
SMILESC#CCOc1c(F)c(F)c(/C2=C3\C=CC(=N3)/C(c3c(F)c(F)c(OCC#C)c(F)c3F)=c3/cc/c([nH]3)=C(\c3c(F)c(F)c(OCC#C)c(F)c3F)c3ccc([nH]3)C3=NC2C=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/h1-3,7-14,20,60,62H,15-17H2/b26-22+,27-23+,28-25+
InChIKeyHUASAYKUAOYRTM-KCODNSKVSA-N
XLogP7.66
TPSA83.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.67
LogP ≤ 57.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-2-[5-[(Z)-[5-[(E)-2-[4-[bis(prop-2-ynyl)amino]phenyl]ethenyl]-3-methylpyrrol-2-ylidene]-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-1-difluoroboranyl-4-methylpyrrol-2-yl]ethenyl]-N,N-bis(prop-2-ynyl)aniline
CID 139255100
5,10,15,20-Tetrakis(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin
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CID 91224675
5,10,15,20-Tetrakis(4-prop-2-enoxyphenyl)-21,22,23,24-tetrahydroporphyrin
CID 91440385
2-(2-fluoro-4-methoxyphenyl)-3,5-bis(4-methoxyphenyl)-1H-pyrrole
CID 24944709
2-(2-Fluorophenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-dihydropyrrolo[3,2-c]pyridine
CID 57453699
3-(3-ethoxyphenyl)-5-(4-fluorophenyl)-2-(4-methoxyphenyl)-1H-pyrrole
CID 69209276
5,10,15,20-Tetrakis(2,4-difluoro-3-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin
CID 91198287
5,10,15-tris(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)-22,24-dihydro-21H-corrin
CID 121261665
2-[4-[2-[4-[(4-Fluorophenyl)methoxy]phenyl]ethenyl]-2,6-dimethyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]ethanamine
CID 123416567
5,15-Bis(4-fluoro-3-methylphenyl)-10,20-bis(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin
CID 123886817
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Frequently Asked Questions

What is the IUPAC name of (5Z,10Z,14Z)-5,10,15-tris(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)-23,24-dihydro-4H-corrin?
The IUPAC name of (5Z,10Z,14Z)-5,10,15-tris(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)-23,24-dihydro-4H-corrin (CID 153316053) is (5Z,10Z,14Z)-5,10,15-tris(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)-23,24-dihydro-4H-corrin.
What is the SMILES notation for (5Z,10Z,14Z)-5,10,15-tris(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)-23,24-dihydro-4H-corrin?
The canonical SMILES for (5Z,10Z,14Z)-5,10,15-tris(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)-23,24-dihydro-4H-corrin is C#CCOc1c(F)c(F)c(/C2=C3\C=CC(=N3)/C(c3c(F)c(F)c(OCC#C)c(F)c3F)=c3/cc/c([nH]3)=C(\c3c(F)c(F)c(OCC#C)c(F)c3F)c3ccc([nH]3)C3=NC2C=C3)c(F)c1F.
What is the InChIKey of (5Z,10Z,14Z)-5,10,15-tris(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)-23,24-dihydro-4H-corrin?
The InChIKey is HUASAYKUAOYRTM-KCODNSKVSA-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/h1-3,7-14,20,60,62H,15-17H2/b26-22+,27-23+,28-25+.
What are the key properties of (5Z,10Z,14Z)-5,10,15-tris(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)-23,24-dihydro-4H-corrin?
(5Z,10Z,14Z)-5,10,15-tris(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)-23,24-dihydro-4H-corrin has a molecular weight of 904.67 g/mol, XLogP of 7.66, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,10Z,14Z)-5,10,15-tris(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)-23,24-dihydro-4H-corrin is sourced from PubChem (CID 153316053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).