CID 157498362

C202H224F6Ir5N12P37+ — CID 157498362

IUPAC—
SMILESC#C.C#C.C#C.C#C.CC(CP(F)F)(CP(F)F)CP(F)F.CC1CC(P(c2ccccc2)c2ccccc2)CC(P(c2ccccc2)c2ccccc2)C1.CC1CC(P(c2ccccc2)c2ccccc2)CC(P(c2ccccc2)c2ccccc2)C1.CP(C)CC(C)(CP(C)C)CP(C)C.[Ir+3].[Ir+3].[Ir].[Ir].[Ir].[c-]1c2cccc1C1CCP3c4cccc(n4)P4CCC(c5[c-]c1ccc5)c1[c-]c(ccc1)-[n+]1c(cccc13)P(CC2)c1cccc4n1.[c-]1c2cccc1Cc1[c-]c(ccc1)Cc1[c-]c(ccc1)C2.[pH]1[pH][pH]1.[pH]1[pH][pH]1.[pH]1[pH][pH]1.[pH]1[pH][pH]1.[pH]1[pH][pH]1.[pH]1[pH][pH]1.[pH]1[pH][pH]1.[pH]1[pH][pH]1.c1cc2nc(c1)Cc1cccc(n1)Cc1cccc(n1)C2.c1cc2nc(c1)Cc1cccc(n1)Cc1cccc(n1)C2.c1cc2nc(c1)Cc1cccc(n1)Cc1cccc(n1)C2
InChIInChI=1S/C41H32N3P3.2C31H32P2.C21H15.3C18H15N3.C11H27P3.C5H9F6P3.4C2H2.5Ir.8H3P3/c1-7-28-19-22-46-38-15-4-13-36(42-38)45-23-20-35-31-10-2-9-30(26-31)34(29(8-1)25-28)21-24-47(39-16-5-14-37(45)43-39)41-18-6-17-40(46)44(41)33-12-3-11-32(35)27-33;2*1-25-22-30(32(26-14-6-2-7-15-26)27-16-8-3-9-17-27)24-31(23-25)33(28-18-10-4-11-19-28)29-20-12-5-13-21-29;1-4-16-10-17(5-1)14-19-7-3-9-21(12-19)15-20-8-2-6-18(11-20)13-16;3*1-4-13-10-15-6-2-8-17(20-15)12-18-9-3-7-16(21-18)11-14(5-1)19-13;1-11(8-12(2)3,9-13(4)5)10-14(6)7;1-5(2-12(6)7,3-13(8)9)4-14(10)11;4*1-2;;;;;;8*1-2-3-1/h1-18,34-35H,19-24H2;2*2-21,25,30-31H,22-24H2,1H3;1-9H,13-15H2;3*1-9H,10-12H2;8-10H2,1-7H3;2-4H2,1H3;4*1-2H;;;;;;8*1-3H/q-2;;;-3;;;;;;;;;;;;;2*+3;;;;;;;;
InChIKeyVFZGWOFUVHVBSW-UHFFFAOYSA-N
MW5041.21 g/mol
LogP57.25
Rot. Bonds24

About CID 157498362

CID 157498362 (PubChem CID 157498362) has the molecular formula C202H224F6Ir5N12P37+ and a molecular weight of 5041.21 g/mol.

Molecular Properties

Compound NameCID 157498362
PubChem CID157498362
Molecular FormulaC202H224F6Ir5N12P37+
Molecular Weight5041.21 g/mol
Exact Mass5042.62
IUPAC Name—
SMILESC#C.C#C.C#C.C#C.CC(CP(F)F)(CP(F)F)CP(F)F.CC1CC(P(c2ccccc2)c2ccccc2)CC(P(c2ccccc2)c2ccccc2)C1.CC1CC(P(c2ccccc2)c2ccccc2)CC(P(c2ccccc2)c2ccccc2)C1.CP(C)CC(C)(CP(C)C)CP(C)C.[Ir+3].[Ir+3].[Ir].[Ir].[Ir].[c-]1c2cccc1C1CCP3c4cccc(n4)P4CCC(c5[c-]c1ccc5)c1[c-]c(ccc1)-[n+]1c(cccc13)P(CC2)c1cccc4n1.[c-]1c2cccc1Cc1[c-]c(ccc1)Cc1[c-]c(ccc1)C2.[pH]1[pH][pH]1.[pH]1[pH][pH]1.[pH]1[pH][pH]1.[pH]1[pH][pH]1.[pH]1[pH][pH]1.[pH]1[pH][pH]1.[pH]1[pH][pH]1.[pH]1[pH][pH]1.c1cc2nc(c1)Cc1cccc(n1)Cc1cccc(n1)C2.c1cc2nc(c1)Cc1cccc(n1)Cc1cccc(n1)C2.c1cc2nc(c1)Cc1cccc(n1)Cc1cccc(n1)C2
InChIInChI=1S/C41H32N3P3.2C31H32P2.C21H15.3C18H15N3.C11H27P3.C5H9F6P3.4C2H2.5Ir.8H3P3/c1-7-28-19-22-46-38-15-4-13-36(42-38)45-23-20-35-31-10-2-9-30(26-31)34(29(8-1)25-28)21-24-47(39-16-5-14-37(45)43-39)41-18-6-17-40(46)44(41)33-12-3-11-32(35)27-33;2*1-25-22-30(32(26-14-6-2-7-15-26)27-16-8-3-9-17-27)24-31(23-25)33(28-18-10-4-11-19-28)29-20-12-5-13-21-29;1-4-16-10-17(5-1)14-19-7-3-9-21(12-19)15-20-8-2-6-18(11-20)13-16;3*1-4-13-10-15-6-2-8-17(20-15)12-18-9-3-7-16(21-18)11-14(5-1)19-13;1-11(8-12(2)3,9-13(4)5)10-14(6)7;1-5(2-12(6)7,3-13(8)9)4-14(10)11;4*1-2;;;;;;8*1-2-3-1/h1-18,34-35H,19-24H2;2*2-21,25,30-31H,22-24H2,1H3;1-9H,13-15H2;3*1-9H,10-12H2;8-10H2,1-7H3;2-4H2,1H3;4*1-2H;;;;;;8*1-3H/q-2;;;-3;;;;;;;;;;;;;2*+3;;;;;;;;
InChIKeyVFZGWOFUVHVBSW-UHFFFAOYSA-N
XLogP57.25
TPSA145.67 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms262
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005041.21
LogP ≤ 557.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of CID 157498362?
The IUPAC name of CID 157498362 (CID 157498362) is not available.
What is the SMILES notation for CID 157498362?
The canonical SMILES for CID 157498362 is C#C.C#C.C#C.C#C.CC(CP(F)F)(CP(F)F)CP(F)F.CC1CC(P(c2ccccc2)c2ccccc2)CC(P(c2ccccc2)c2ccccc2)C1.CC1CC(P(c2ccccc2)c2ccccc2)CC(P(c2ccccc2)c2ccccc2)C1.CP(C)CC(C)(CP(C)C)CP(C)C.[Ir+3].[Ir+3].[Ir].[Ir].[Ir].[c-]1c2cccc1C1CCP3c4cccc(n4)P4CCC(c5[c-]c1ccc5)c1[c-]c(ccc1)-[n+]1c(cccc13)P(CC2)c1cccc4n1.[c-]1c2cccc1Cc1[c-]c(ccc1)Cc1[c-]c(ccc1)C2.[pH]1[pH][pH]1.[pH]1[pH][pH]1.[pH]1[pH][pH]1.[pH]1[pH][pH]1.[pH]1[pH][pH]1.[pH]1[pH][pH]1.[pH]1[pH][pH]1.[pH]1[pH][pH]1.c1cc2nc(c1)Cc1cccc(n1)Cc1cccc(n1)C2.c1cc2nc(c1)Cc1cccc(n1)Cc1cccc(n1)C2.c1cc2nc(c1)Cc1cccc(n1)Cc1cccc(n1)C2.
What is the InChIKey of CID 157498362?
The InChIKey is VFZGWOFUVHVBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32N3P3.2C31H32P2.C21H15.3C18H15N3.C11H27P3.C5H9F6P3.4C2H2.5Ir.8H3P3/c1-7-28-19-22-46-38-15-4-13-36(42-38)45-23-20-35-31-10-2-9-30(26-31)34(29(8-1)25-28)21-24-47(39-16-5-14-37(45)43-39)41-18-6-17-40(46)44(41)33-12-3-11-32(35)27-33;2*1-25-22-30(32(26-14-6-2-7-15-26)27-16-8-3-9-17-27)24-31(23-25)33(28-18-10-4-11-19-28)29-20-12-5-13-21-29;1-4-16-10-17(5-1)14-19-7-3-9-21(12-19)15-20-8-2-6-18(11-20)13-16;3*1-4-13-10-15-6-2-8-17(20-15)12-18-9-3-7-16(21-18)11-14(5-1)19-13;1-11(8-12(2)3,9-13(4)5)10-14(6)7;1-5(2-12(6)7,3-13(8)9)4-14(10)11;4*1-2;;;;;;8*1-2-3-1/h1-18,34-35H,19-24H2;2*2-21,25,30-31H,22-24H2,1H3;1-9H,13-15H2;3*1-9H,10-12H2;8-10H2,1-7H3;2-4H2,1H3;4*1-2H;;;;;;8*1-3H/q-2;;;-3;;;;;;;;;;;;;2*+3;;;;;;;;.
What are the key properties of CID 157498362?
CID 157498362 has a molecular weight of 5041.21 g/mol, XLogP of 57.25, 24 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157498362 is sourced from PubChem (CID 157498362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).