(E)-[(17E,18Z)-17,18-bis(oxidomethylidene)-5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-12,13-dihydrocorrin-3-ylidene]methanolate;cobalt(3+);pyridine

C45H15CoF15N5O3 — CID 10191682

IUPAC(E)-[(17E,18Z)-17,18-bis(oxidomethylidene)-5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-12,13-dihydrocorrin-3-ylidene]methanolate;cobalt(3+);pyridine
SMILES[Co+3].[O-]/C=C1\C=C2N=C1/C(c1c(F)c(F)c(F)c(F)c1F)=C1/C=CC(=N1)/C(c1c(F)c(F)c(F)c(F)c1F)=C1/CCC(=N1)/C(c1c(F)c(F)c(F)c(F)c1F)=C1\N=C2C(=C/[O-])/C1=C\[O-].c1ccncc1
InChIInChI=1S/C40H13F15N4O3.C5H5N.Co/c41-23-20(24(42)30(48)35(53)29(23)47)17-12-1-3-14(56-12)18(21-25(43)31(49)36(54)32(50)26(21)44)38-9(6-60)5-16(58-38)39-10(7-61)11(8-62)40(59-39)19(15-4-2-13(17)57-15)22-27(45)33(51)37(55)34(52)28(22)46;1-2-4-6-5-3-1;/h1,3,5-8,60-62H,2,4H2;1-5H;/q;;+3/p-3/b9-6+,10-7+,11-8+,17-13+,18-14-,40-19+;;
InChIKeyDGXVNFTWIZDHHJ-LUMYQAFESA-K
MW1017.55 g/mol
LogP8.17
Rot. Bonds3

About (E)-[(17E,18Z)-17,18-bis(oxidomethylidene)-5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-12,13-dihydrocorrin-3-ylidene]methanolate;cobalt(3+);pyridine

(E)-[(17E,18Z)-17,18-bis(oxidomethylidene)-5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-12,13-dihydrocorrin-3-ylidene]methanolate;cobalt(3+);pyridine (PubChem CID 10191682) has the molecular formula C45H15CoF15N5O3 and a molecular weight of 1017.55 g/mol. Its IUPAC name is (E)-[(17E,18Z)-17,18-bis(oxidomethylidene)-5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-12,13-dihydrocorrin-3-ylidene]methanolate;cobalt(3+);pyridine.

Molecular Properties

Compound Name(E)-[(17E,18Z)-17,18-bis(oxidomethylidene)-5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-12,13-dihydrocorrin-3-ylidene]methanolate;cobalt(3+);pyridine
PubChem CID10191682
Molecular FormulaC45H15CoF15N5O3
Molecular Weight1017.55 g/mol
Exact Mass1017.03
IUPAC Name(E)-[(17E,18Z)-17,18-bis(oxidomethylidene)-5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-12,13-dihydrocorrin-3-ylidene]methanolate;cobalt(3+);pyridine
SMILES[Co+3].[O-]/C=C1\C=C2N=C1/C(c1c(F)c(F)c(F)c(F)c1F)=C1/C=CC(=N1)/C(c1c(F)c(F)c(F)c(F)c1F)=C1/CCC(=N1)/C(c1c(F)c(F)c(F)c(F)c1F)=C1\N=C2C(=C/[O-])/C1=C\[O-].c1ccncc1
InChIInChI=1S/C40H13F15N4O3.C5H5N.Co/c41-23-20(24(42)30(48)35(53)29(23)47)17-12-1-3-14(56-12)18(21-25(43)31(49)36(54)32(50)26(21)44)38-9(6-60)5-16(58-38)39-10(7-61)11(8-62)40(59-39)19(15-4-2-13(17)57-15)22-27(45)33(51)37(55)34(52)28(22)46;1-2-4-6-5-3-1;/h1,3,5-8,60-62H,2,4H2;1-5H;/q;;+3/p-3/b9-6+,10-7+,11-8+,17-13+,18-14-,40-19+;;
InChIKeyDGXVNFTWIZDHHJ-LUMYQAFESA-K
XLogP8.17
TPSA131.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001017.55
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

aluminum;bis(pyridine);[5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-12,13-dihydrocorrin-22,24-diid-3-ylidene]methanolate
CID 74822009
(12-formyl-5,10,15,20-tetraphenylporphyrin-24-id-2-ylidene)methanolate;nickel(2+)
CID 73209184
6,11,16,21,26-pentakis(2,3,4,5,6-pentafluorophenyl)-8,23,30,32,33,35-hexazaheptacyclo[25.2.1.12,5.17,10.112,15.117,20.122,25]pentatriaconta-1,3,5,7(34),8,10,12(33),13,15,17(32),18,20,22(31),23,25,27(30),28-heptadecaene
CID 136703583
gallium;pyridine;5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-7,8-dihydrocorrin-21,22,24-triide-3,17-dicarbaldehyde
CID 74012504
6,11,16-tris(2,3,4,5,6-pentafluorophenyl)-8,20,21,23-tetrazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),6,8,10,12,14,16,18-decaene
CID 136916270
5,15-bis(4-methylphenyl)-10-(2,3,4,5,6-pentafluorophenyl)-20-[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]porphyrin
CID 87231870
aluminum;pyridine;5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-7,8-dihydrocorrin-21,22,24-triide-3,17-dicarbaldehyde
CID 74002989
1-iodopyrrolidine-2,5-dione;pyridine;trihydrobromide
CID 175123827
4,5,6,7-tetrafluoro-14,19,24,29,34,39-hexakis(2,3,4,5,6-pentafluorophenyl)-9,43,44,45,46,47,48-heptazadecacyclo[38.2.1.115,18.120,23.125,28.130,33.135,38.02,10.03,8.09,13]octatetraconta-1,3(8),4,6,10,12,14,16,18,20(47),21,23,25,27,29,31,33(45),34,36,38,40(43),41-docosaene
CID 102150740
4-(2,3,4,5,6-pentafluorophenyl)pyridine-3-carbaldehyde
CID 118812839
5,10,15,20-tetrakis(2,4,6-trimethylphenyl)porphyrin
CID 5482022
1,5-diazecine
CID 53440348

Frequently Asked Questions

What is the IUPAC name of (E)-[(17E,18Z)-17,18-bis(oxidomethylidene)-5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-12,13-dihydrocorrin-3-ylidene]methanolate;cobalt(3+);pyridine?
The IUPAC name of (E)-[(17E,18Z)-17,18-bis(oxidomethylidene)-5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-12,13-dihydrocorrin-3-ylidene]methanolate;cobalt(3+);pyridine (CID 10191682) is (E)-[(17E,18Z)-17,18-bis(oxidomethylidene)-5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-12,13-dihydrocorrin-3-ylidene]methanolate;cobalt(3+);pyridine.
What is the SMILES notation for (E)-[(17E,18Z)-17,18-bis(oxidomethylidene)-5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-12,13-dihydrocorrin-3-ylidene]methanolate;cobalt(3+);pyridine?
The canonical SMILES for (E)-[(17E,18Z)-17,18-bis(oxidomethylidene)-5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-12,13-dihydrocorrin-3-ylidene]methanolate;cobalt(3+);pyridine is [Co+3].[O-]/C=C1\C=C2N=C1/C(c1c(F)c(F)c(F)c(F)c1F)=C1/C=CC(=N1)/C(c1c(F)c(F)c(F)c(F)c1F)=C1/CCC(=N1)/C(c1c(F)c(F)c(F)c(F)c1F)=C1\N=C2C(=C/[O-])/C1=C\[O-].c1ccncc1.
What is the InChIKey of (E)-[(17E,18Z)-17,18-bis(oxidomethylidene)-5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-12,13-dihydrocorrin-3-ylidene]methanolate;cobalt(3+);pyridine?
The InChIKey is DGXVNFTWIZDHHJ-LUMYQAFESA-K. The full InChI is InChI=1S/C40H13F15N4O3.C5H5N.Co/c41-23-20(24(42)30(48)35(53)29(23)47)17-12-1-3-14(56-12)18(21-25(43)31(49)36(54)32(50)26(21)44)38-9(6-60)5-16(58-38)39-10(7-61)11(8-62)40(59-39)19(15-4-2-13(17)57-15)22-27(45)33(51)37(55)34(52)28(22)46;1-2-4-6-5-3-1;/h1,3,5-8,60-62H,2,4H2;1-5H;/q;;+3/p-3/b9-6+,10-7+,11-8+,17-13+,18-14-,40-19+;;.
What are the key properties of (E)-[(17E,18Z)-17,18-bis(oxidomethylidene)-5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-12,13-dihydrocorrin-3-ylidene]methanolate;cobalt(3+);pyridine?
(E)-[(17E,18Z)-17,18-bis(oxidomethylidene)-5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-12,13-dihydrocorrin-3-ylidene]methanolate;cobalt(3+);pyridine has a molecular weight of 1017.55 g/mol, XLogP of 8.17, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[(17E,18Z)-17,18-bis(oxidomethylidene)-5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-12,13-dihydrocorrin-3-ylidene]methanolate;cobalt(3+);pyridine is sourced from PubChem (CID 10191682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).