CID 159977296

C177H279Cl10N5O2P3Ru5+3 — CID 159977296

IUPAC—
SMILESC1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.C1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.C1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.CC(C)(C)c1cc(N2[CH-]N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)CC2)cc(C(C)(C)C)c1.CC(C)=CC=[Ru](Cl)Cl.CC(C)[OH+]c1ccccc1C=[Ru](Cl)Cl.CC(C)[OH+]c1ccccc1C=[Ru](Cl)Cl.CC(C)c1cccc(C(C)C)c1N1[CH-]C2(CCCCC2)CC1(C)C.CC(C)c1cccc(C(C)C)c1N1[CH-]N(c2c(C(C)C)cccc2C(C)C)CC1.Cl[Ru](Cl)=Cc1ccccc1.Cl[Ru](Cl)=Cc1ccccc1.[CH3+].[CH3+].[CH3-]
InChIInChI=1S/C31H47N2.C27H39N2.C23H36N.3C18H33P.2C10H12O.2C7H6.C5H8.3CH3.10ClH.5Ru/c1-28(2,3)22-15-23(29(4,5)6)18-26(17-22)32-13-14-33(21-32)27-19-24(30(7,8)9)16-25(20-27)31(10,11)12;1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;1-17(2)19-11-10-12-20(18(3)4)21(19)24-16-23(15-22(24,5)6)13-8-7-9-14-23;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-8(2)11-10-7-5-4-6-9(10)3;2*1-7-5-3-2-4-6-7;1-4-5(2)3;;;;;;;;;;;;;;;;;;/h15-21H,13-14H2,1-12H3;9-14,17-21H,15-16H2,1-8H3;10-12,16-18H,7-9,13-15H2,1-6H3;3*16-18H,1-15H2;2*3-8H,1-2H3;2*1-6H;1,4H,2-3H3;3*1H3;10*1H;;;;;/q3*-1;;;;;;;;;-1;2*+1;;;;;;;;;;;5*+2/p-5
InChIKeyGRRBFYGWXHAPIJ-UHFFFAOYSA-I
MW3462.01 g/mol
LogP57.96
Rot. Bonds29

About CID 159977296

CID 159977296 (PubChem CID 159977296) has the molecular formula C177H279Cl10N5O2P3Ru5+3 and a molecular weight of 3462.01 g/mol.

Molecular Properties

Compound NameCID 159977296
PubChem CID159977296
Molecular FormulaC177H279Cl10N5O2P3Ru5+3
Molecular Weight3462.01 g/mol
Exact Mass3459.32
IUPAC Name—
SMILESC1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.C1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.C1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.CC(C)(C)c1cc(N2[CH-]N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)CC2)cc(C(C)(C)C)c1.CC(C)=CC=[Ru](Cl)Cl.CC(C)[OH+]c1ccccc1C=[Ru](Cl)Cl.CC(C)[OH+]c1ccccc1C=[Ru](Cl)Cl.CC(C)c1cccc(C(C)C)c1N1[CH-]C2(CCCCC2)CC1(C)C.CC(C)c1cccc(C(C)C)c1N1[CH-]N(c2c(C(C)C)cccc2C(C)C)CC1.Cl[Ru](Cl)=Cc1ccccc1.Cl[Ru](Cl)=Cc1ccccc1.[CH3+].[CH3+].[CH3-]
InChIInChI=1S/C31H47N2.C27H39N2.C23H36N.3C18H33P.2C10H12O.2C7H6.C5H8.3CH3.10ClH.5Ru/c1-28(2,3)22-15-23(29(4,5)6)18-26(17-22)32-13-14-33(21-32)27-19-24(30(7,8)9)16-25(20-27)31(10,11)12;1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;1-17(2)19-11-10-12-20(18(3)4)21(19)24-16-23(15-22(24,5)6)13-8-7-9-14-23;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-8(2)11-10-7-5-4-6-9(10)3;2*1-7-5-3-2-4-6-7;1-4-5(2)3;;;;;;;;;;;;;;;;;;/h15-21H,13-14H2,1-12H3;9-14,17-21H,15-16H2,1-8H3;10-12,16-18H,7-9,13-15H2,1-6H3;3*16-18H,1-15H2;2*3-8H,1-2H3;2*1-6H;1,4H,2-3H3;3*1H3;10*1H;;;;;/q3*-1;;;;;;;;;-1;2*+1;;;;;;;;;;;5*+2/p-5
InChIKeyGRRBFYGWXHAPIJ-UHFFFAOYSA-I
XLogP57.96
TPSA41.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds29
Heavy Atoms202
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003462.01
LogP ≤ 557.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159977296?
The IUPAC name of CID 159977296 (CID 159977296) is not available.
What is the SMILES notation for CID 159977296?
The canonical SMILES for CID 159977296 is C1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.C1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.C1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.CC(C)(C)c1cc(N2[CH-]N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)CC2)cc(C(C)(C)C)c1.CC(C)=CC=[Ru](Cl)Cl.CC(C)[OH+]c1ccccc1C=[Ru](Cl)Cl.CC(C)[OH+]c1ccccc1C=[Ru](Cl)Cl.CC(C)c1cccc(C(C)C)c1N1[CH-]C2(CCCCC2)CC1(C)C.CC(C)c1cccc(C(C)C)c1N1[CH-]N(c2c(C(C)C)cccc2C(C)C)CC1.Cl[Ru](Cl)=Cc1ccccc1.Cl[Ru](Cl)=Cc1ccccc1.[CH3+].[CH3+].[CH3-].
What is the InChIKey of CID 159977296?
The InChIKey is GRRBFYGWXHAPIJ-UHFFFAOYSA-I. The full InChI is InChI=1S/C31H47N2.C27H39N2.C23H36N.3C18H33P.2C10H12O.2C7H6.C5H8.3CH3.10ClH.5Ru/c1-28(2,3)22-15-23(29(4,5)6)18-26(17-22)32-13-14-33(21-32)27-19-24(30(7,8)9)16-25(20-27)31(10,11)12;1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;1-17(2)19-11-10-12-20(18(3)4)21(19)24-16-23(15-22(24,5)6)13-8-7-9-14-23;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-8(2)11-10-7-5-4-6-9(10)3;2*1-7-5-3-2-4-6-7;1-4-5(2)3;;;;;;;;;;;;;;;;;;/h15-21H,13-14H2,1-12H3;9-14,17-21H,15-16H2,1-8H3;10-12,16-18H,7-9,13-15H2,1-6H3;3*16-18H,1-15H2;2*3-8H,1-2H3;2*1-6H;1,4H,2-3H3;3*1H3;10*1H;;;;;/q3*-1;;;;;;;;;-1;2*+1;;;;;;;;;;;5*+2/p-5.
What are the key properties of CID 159977296?
CID 159977296 has a molecular weight of 3462.01 g/mol, XLogP of 57.96, 29 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159977296 is sourced from PubChem (CID 159977296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).