CID 157107213

C156H105F3Ir3N7- — CID 157107213

IUPAC—
SMILESCC1(C)c2c[c-]c(-c3cc4ccccc4cn3)cc2-c2cc3c4ccccc4c4ccccc4c3cc21.CC1(C)c2c[c-]c(-c3cc4ccccc4cn3)cc2-c2cc3c4ccccc4c4ccccc4c3cc21.CC1(C)c2cc(-c3ccc4ccccc4n3)[c-]cc2-c2ccc3c4ccccc4c4ccccc4c3c21.Cc1ccc(N2[CH-]N(c3[c-]cc(C(F)(F)F)cc3)c3ccccc32)cc1.[Ir+3].[Ir+3].[Ir].[c-]1cc2ccccc2cc1N1[CH-]N(c2ccc3ccccc3c2)c2ccccc21
InChIInChI=1S/3C36H24N.C27H18N2.C21H15F3N2.3Ir/c1-36(2)31-21-23(33-20-16-22-9-3-8-14-32(22)37-33)15-17-27(31)30-19-18-29-26-12-5-4-10-24(26)25-11-6-7-13-28(25)34(29)35(30)36;2*1-36(2)33-16-15-23(35-18-22-9-3-4-10-24(22)21-37-35)17-31(33)32-19-29-27-13-7-5-11-25(27)26-12-6-8-14-28(26)30(29)20-34(32)36;1-3-9-22-17-24(15-13-20(22)7-1)28-19-29(27-12-6-5-11-26(27)28)25-16-14-21-8-2-4-10-23(21)18-25;1-15-6-10-17(11-7-15)25-14-26(20-5-3-2-4-19(20)25)18-12-8-16(9-13-18)21(22,23)24;;;/h3*3-14,16-21H,1-2H3;1-15,17-19H;2-12,14H,1H3;;;/q3*-1;2*-2;;2*+3
InChIKeyYCUSHZQKNQHOSC-UHFFFAOYSA-N
MW2711.25 g/mol
LogP41.82
Rot. Bonds7

About CID 157107213

CID 157107213 (PubChem CID 157107213) has the molecular formula C156H105F3Ir3N7- and a molecular weight of 2711.25 g/mol.

Molecular Properties

Compound NameCID 157107213
PubChem CID157107213
Molecular FormulaC156H105F3Ir3N7-
Molecular Weight2711.25 g/mol
Exact Mass2711.73
IUPAC Name—
SMILESCC1(C)c2c[c-]c(-c3cc4ccccc4cn3)cc2-c2cc3c4ccccc4c4ccccc4c3cc21.CC1(C)c2c[c-]c(-c3cc4ccccc4cn3)cc2-c2cc3c4ccccc4c4ccccc4c3cc21.CC1(C)c2cc(-c3ccc4ccccc4n3)[c-]cc2-c2ccc3c4ccccc4c4ccccc4c3c21.Cc1ccc(N2[CH-]N(c3[c-]cc(C(F)(F)F)cc3)c3ccccc32)cc1.[Ir+3].[Ir+3].[Ir].[c-]1cc2ccccc2cc1N1[CH-]N(c2ccc3ccccc3c2)c2ccccc21
InChIInChI=1S/3C36H24N.C27H18N2.C21H15F3N2.3Ir/c1-36(2)31-21-23(33-20-16-22-9-3-8-14-32(22)37-33)15-17-27(31)30-19-18-29-26-12-5-4-10-24(26)25-11-6-7-13-28(25)34(29)35(30)36;2*1-36(2)33-16-15-23(35-18-22-9-3-4-10-24(22)21-37-35)17-31(33)32-19-29-27-13-7-5-11-25(27)26-12-6-8-14-28(26)30(29)20-34(32)36;1-3-9-22-17-24(15-13-20(22)7-1)28-19-29(27-12-6-5-11-26(27)28)25-16-14-21-8-2-4-10-23(21)18-25;1-15-6-10-17(11-7-15)25-14-26(20-5-3-2-4-19(20)25)18-12-8-16(9-13-18)21(22,23)24;;;/h3*3-14,16-21H,1-2H3;1-15,17-19H;2-12,14H,1H3;;;/q3*-1;2*-2;;2*+3
InChIKeyYCUSHZQKNQHOSC-UHFFFAOYSA-N
XLogP41.82
TPSA51.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms169
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002711.25
LogP ≤ 541.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157107213?
The IUPAC name of CID 157107213 (CID 157107213) is not available.
What is the SMILES notation for CID 157107213?
The canonical SMILES for CID 157107213 is CC1(C)c2c[c-]c(-c3cc4ccccc4cn3)cc2-c2cc3c4ccccc4c4ccccc4c3cc21.CC1(C)c2c[c-]c(-c3cc4ccccc4cn3)cc2-c2cc3c4ccccc4c4ccccc4c3cc21.CC1(C)c2cc(-c3ccc4ccccc4n3)[c-]cc2-c2ccc3c4ccccc4c4ccccc4c3c21.Cc1ccc(N2[CH-]N(c3[c-]cc(C(F)(F)F)cc3)c3ccccc32)cc1.[Ir+3].[Ir+3].[Ir].[c-]1cc2ccccc2cc1N1[CH-]N(c2ccc3ccccc3c2)c2ccccc21.
What is the InChIKey of CID 157107213?
The InChIKey is YCUSHZQKNQHOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/3C36H24N.C27H18N2.C21H15F3N2.3Ir/c1-36(2)31-21-23(33-20-16-22-9-3-8-14-32(22)37-33)15-17-27(31)30-19-18-29-26-12-5-4-10-24(26)25-11-6-7-13-28(25)34(29)35(30)36;2*1-36(2)33-16-15-23(35-18-22-9-3-4-10-24(22)21-37-35)17-31(33)32-19-29-27-13-7-5-11-25(27)26-12-6-8-14-28(26)30(29)20-34(32)36;1-3-9-22-17-24(15-13-20(22)7-1)28-19-29(27-12-6-5-11-26(27)28)25-16-14-21-8-2-4-10-23(21)18-25;1-15-6-10-17(11-7-15)25-14-26(20-5-3-2-4-19(20)25)18-12-8-16(9-13-18)21(22,23)24;;;/h3*3-14,16-21H,1-2H3;1-15,17-19H;2-12,14H,1H3;;;/q3*-1;2*-2;;2*+3.
What are the key properties of CID 157107213?
CID 157107213 has a molecular weight of 2711.25 g/mol, XLogP of 41.82, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157107213 is sourced from PubChem (CID 157107213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).