cobalt;bis(hexane);tetrakis(pyridine);bis(5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-3,17-bis(trifluoromethyl)corrin-5,10,15-triylium-21,22,23,24-tetraide)

C110H60Co2F42N12-2 — CID 139174614

About cobalt;bis(hexane);tetrakis(pyridine);bis(5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-3,17-bis(trifluoromethyl)corrin-5,10,15-triylium-21,22,23,24-tetraide)

cobalt;bis(hexane);tetrakis(pyridine);bis(5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-3,17-bis(trifluoromethyl)corrin-5,10,15-triylium-21,22,23,24-tetraide) (PubChem CID 139174614) has the molecular formula C110H60Co2F42N12-2 and a molecular weight of 2465.56 g/mol. Its IUPAC name is cobalt;bis(hexane);tetrakis(pyridine);bis(5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-3,17-bis(trifluoromethyl)corrin-5,10,15-triylium-21,22,23,24-tetraide).

Molecular Properties

• Compound Name: cobalt;bis(hexane);tetrakis(pyridine);bis(5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-3,17-bis(trifluoromethyl)corrin-5,10,15-triylium-21,22,23,24-tetraide)
• PubChem CID: 139174614
• Molecular Formula: C110H60Co2F42N12-2
• Molecular Weight: 2465.56 g/mol
• Exact Mass: 2464.31
• IUPAC Name: cobalt;bis(hexane);tetrakis(pyridine);bis(5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-3,17-bis(trifluoromethyl)corrin-5,10,15-triylium-21,22,23,24-tetraide)
• SMILES: CCCCCC.CCCCCC.Fc1c(F)c(F)c([C+]2c3ccc([n-]3)[C+](c3c(F)c(F)c(F)c(F)c3F)c3[n-]c(cc3C(F)(F)F)-c3cc(C(F)(F)F)c([n-]3)[C+](c3c(F)c(F)c(F)c(F)c3F)c3ccc2[n-]3)c(F)c1F.Fc1c(F)c(F)c([C+]2c3ccc([n-]3)[C+](c3c(F)c(F)c(F)c(F)c3F)c3[n-]c(cc3C(F)(F)F)-c3cc(C(F)(F)F)c([n-]3)[C+](c3c(F)c(F)c(F)c(F)c3F)c3ccc2[n-]3)c(F)c1F.[Co].[Co].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
• InChI: InChI=1S/2C39H6F21N4.2C6H14.4C5H5N.2Co/c2*40-21-18(22(41)28(47)33(52)27(21)46)15-9-1-3-11(61-9)16(19-23(42)29(48)34(53)30(49)24(19)43)36-7(38(55,56)57)5-13(63-36)14-6-8(39(58,59)60)37(64-14)17(12-4-2-10(15)62-12)20-25(44)31(50)35(54)32(51)26(20)45;2*1-3-5-6-4-2;4*1-2-4-6-5-3-1;;/h2*1-6H;2*3-6H2,1-2H3;4*1-5H;;/q2*-1
• InChIKey: YSHHRXZMRRMNQM-UHFFFAOYSA-N
• XLogP: 30.85
• TPSA: 164.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2465.56
LogP ≤ 5	30.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cobalt;bis(hexane);tetrakis(pyridine);bis(5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-3,17-bis(trifluoromethyl)corrin-5,10,15-triylium-21,22,23,24-tetraide)?

The IUPAC name of cobalt;bis(hexane);tetrakis(pyridine);bis(5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-3,17-bis(trifluoromethyl)corrin-5,10,15-triylium-21,22,23,24-tetraide) (CID 139174614) is cobalt;bis(hexane);tetrakis(pyridine);bis(5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-3,17-bis(trifluoromethyl)corrin-5,10,15-triylium-21,22,23,24-tetraide).

What is the SMILES notation for cobalt;bis(hexane);tetrakis(pyridine);bis(5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-3,17-bis(trifluoromethyl)corrin-5,10,15-triylium-21,22,23,24-tetraide)?

The canonical SMILES for cobalt;bis(hexane);tetrakis(pyridine);bis(5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-3,17-bis(trifluoromethyl)corrin-5,10,15-triylium-21,22,23,24-tetraide) is CCCCCC.CCCCCC.Fc1c(F)c(F)c([C+]2c3ccc([n-]3)[C+](c3c(F)c(F)c(F)c(F)c3F)c3[n-]c(cc3C(F)(F)F)-c3cc(C(F)(F)F)c([n-]3)[C+](c3c(F)c(F)c(F)c(F)c3F)c3ccc2[n-]3)c(F)c1F.Fc1c(F)c(F)c([C+]2c3ccc([n-]3)[C+](c3c(F)c(F)c(F)c(F)c3F)c3[n-]c(cc3C(F)(F)F)-c3cc(C(F)(F)F)c([n-]3)[C+](c3c(F)c(F)c(F)c(F)c3F)c3ccc2[n-]3)c(F)c1F.[Co].[Co].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.

What is the InChIKey of cobalt;bis(hexane);tetrakis(pyridine);bis(5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-3,17-bis(trifluoromethyl)corrin-5,10,15-triylium-21,22,23,24-tetraide)?

The InChIKey is YSHHRXZMRRMNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C39H6F21N4.2C6H14.4C5H5N.2Co/c2*40-21-18(22(41)28(47)33(52)27(21)46)15-9-1-3-11(61-9)16(19-23(42)29(48)34(53)30(49)24(19)43)36-7(38(55,56)57)5-13(63-36)14-6-8(39(58,59)60)37(64-14)17(12-4-2-10(15)62-12)20-25(44)31(50)35(54)32(51)26(20)45;2*1-3-5-6-4-2;4*1-2-4-6-5-3-1;;/h2*1-6H;2*3-6H2,1-2H3;4*1-5H;;/q2*-1;;;;;;;;.

What are the key properties of cobalt;bis(hexane);tetrakis(pyridine);bis(5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-3,17-bis(trifluoromethyl)corrin-5,10,15-triylium-21,22,23,24-tetraide)?

cobalt;bis(hexane);tetrakis(pyridine);bis(5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-3,17-bis(trifluoromethyl)corrin-5,10,15-triylium-21,22,23,24-tetraide) has a molecular weight of 2465.56 g/mol, XLogP of 30.85, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cobalt;bis(hexane);tetrakis(pyridine);bis(5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-3,17-bis(trifluoromethyl)corrin-5,10,15-triylium-21,22,23,24-tetraide) is sourced from PubChem (CID 139174614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).