CID 158670690

C210H279Cl10N10P3Ru5 — CID 158670690

IUPAC—
SMILESC1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.C1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.CC(C)=CC=[Ru](Cl)Cl.CC(C)c1cccc(C(C)C)c1N1[CH-]C(C)(C)CC1(C)C.CC(C)c1cccc(C(C)C)c1N1[CH-]N(c2c(C(C)C)cccc2C(C)C)CC1.CCCCC=C=[Ru](Cl)Cl.Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.Cl[Ru](Cl)=Cc1ccccc1.Cl[Ru](Cl)=Cc1ccccc1.[CH2-][n+]1ccccc1CCC=[Ru](Cl)Cl.[CH3+].[CH3+].c1ccc([PH+](c2ccccc2)c2ccccc2)cc1.c1ccc2c(c1)ccc1cccc(N3[CH-]N(c4cccc5ccc6ccccc6c45)CC3)c12
InChIInChI=1S/C31H23N2.C27H39N2.2C21H27N2.C20H32N.2C18H33P.C18H15P.C9H11N.2C7H6.C6H10.C5H8.2CH3.10ClH.5Ru/c1-3-11-26-22(7-1)15-17-24-9-5-13-28(30(24)26)32-19-20-33(21-32)29-14-6-10-25-18-16-23-8-2-4-12-27(23)31(25)29;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;2*1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-14(2)16-10-9-11-17(15(3)4)18(16)21-13-19(5,6)12-20(21,7)8;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-6-9-7-4-5-8-10(9)2;2*1-7-5-3-2-4-6-7;1-3-5-6-4-2;1-4-5(2)3;;;;;;;;;;;;;;;;;/h1-18,21H,19-20H2;9-14,17-21H,15-16H2,1-8H3;2*9-13H,7-8H2,1-6H3;9-11,13-15H,12H2,1-8H3;2*16-18H,1-15H2;1-15H;1,4-5,7-8H,2-3,6H2;2*1-6H;4H,3,5-6H2,1H3;1,4H,2-3H3;2*1H3;10*1H;;;;;/q5*-1;;;;;;;;;2*+1;;;;;;;;;;;5*+2/p-7
InChIKeyMLDDZWMRRXMDND-UHFFFAOYSA-G
MW3896.41 g/mol
LogP61.46
Rot. Bonds33

About CID 158670690

CID 158670690 (PubChem CID 158670690) has the molecular formula C210H279Cl10N10P3Ru5 and a molecular weight of 3896.41 g/mol.

Molecular Properties

Compound NameCID 158670690
PubChem CID158670690
Molecular FormulaC210H279Cl10N10P3Ru5
Molecular Weight3896.41 g/mol
Exact Mass3893.35
IUPAC Name—
SMILESC1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.C1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.CC(C)=CC=[Ru](Cl)Cl.CC(C)c1cccc(C(C)C)c1N1[CH-]C(C)(C)CC1(C)C.CC(C)c1cccc(C(C)C)c1N1[CH-]N(c2c(C(C)C)cccc2C(C)C)CC1.CCCCC=C=[Ru](Cl)Cl.Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.Cl[Ru](Cl)=Cc1ccccc1.Cl[Ru](Cl)=Cc1ccccc1.[CH2-][n+]1ccccc1CCC=[Ru](Cl)Cl.[CH3+].[CH3+].c1ccc([PH+](c2ccccc2)c2ccccc2)cc1.c1ccc2c(c1)ccc1cccc(N3[CH-]N(c4cccc5ccc6ccccc6c45)CC3)c12
InChIInChI=1S/C31H23N2.C27H39N2.2C21H27N2.C20H32N.2C18H33P.C18H15P.C9H11N.2C7H6.C6H10.C5H8.2CH3.10ClH.5Ru/c1-3-11-26-22(7-1)15-17-24-9-5-13-28(30(24)26)32-19-20-33(21-32)29-14-6-10-25-18-16-23-8-2-4-12-27(23)31(25)29;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;2*1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-14(2)16-10-9-11-17(15(3)4)18(16)21-13-19(5,6)12-20(21,7)8;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-6-9-7-4-5-8-10(9)2;2*1-7-5-3-2-4-6-7;1-3-5-6-4-2;1-4-5(2)3;;;;;;;;;;;;;;;;;/h1-18,21H,19-20H2;9-14,17-21H,15-16H2,1-8H3;2*9-13H,7-8H2,1-6H3;9-11,13-15H,12H2,1-8H3;2*16-18H,1-15H2;1-15H;1,4-5,7-8H,2-3,6H2;2*1-6H;4H,3,5-6H2,1H3;1,4H,2-3H3;2*1H3;10*1H;;;;;/q5*-1;;;;;;;;;2*+1;;;;;;;;;;;5*+2/p-7
InChIKeyMLDDZWMRRXMDND-UHFFFAOYSA-G
XLogP61.46
TPSA33.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds33
Heavy Atoms238
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003896.41
LogP ≤ 561.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158670690?
The IUPAC name of CID 158670690 (CID 158670690) is not available.
What is the SMILES notation for CID 158670690?
The canonical SMILES for CID 158670690 is C1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.C1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.CC(C)=CC=[Ru](Cl)Cl.CC(C)c1cccc(C(C)C)c1N1[CH-]C(C)(C)CC1(C)C.CC(C)c1cccc(C(C)C)c1N1[CH-]N(c2c(C(C)C)cccc2C(C)C)CC1.CCCCC=C=[Ru](Cl)Cl.Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.Cl[Ru](Cl)=Cc1ccccc1.Cl[Ru](Cl)=Cc1ccccc1.[CH2-][n+]1ccccc1CCC=[Ru](Cl)Cl.[CH3+].[CH3+].c1ccc([PH+](c2ccccc2)c2ccccc2)cc1.c1ccc2c(c1)ccc1cccc(N3[CH-]N(c4cccc5ccc6ccccc6c45)CC3)c12.
What is the InChIKey of CID 158670690?
The InChIKey is MLDDZWMRRXMDND-UHFFFAOYSA-G. The full InChI is InChI=1S/C31H23N2.C27H39N2.2C21H27N2.C20H32N.2C18H33P.C18H15P.C9H11N.2C7H6.C6H10.C5H8.2CH3.10ClH.5Ru/c1-3-11-26-22(7-1)15-17-24-9-5-13-28(30(24)26)32-19-20-33(21-32)29-14-6-10-25-18-16-23-8-2-4-12-27(23)31(25)29;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;2*1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-14(2)16-10-9-11-17(15(3)4)18(16)21-13-19(5,6)12-20(21,7)8;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-6-9-7-4-5-8-10(9)2;2*1-7-5-3-2-4-6-7;1-3-5-6-4-2;1-4-5(2)3;;;;;;;;;;;;;;;;;/h1-18,21H,19-20H2;9-14,17-21H,15-16H2,1-8H3;2*9-13H,7-8H2,1-6H3;9-11,13-15H,12H2,1-8H3;2*16-18H,1-15H2;1-15H;1,4-5,7-8H,2-3,6H2;2*1-6H;4H,3,5-6H2,1H3;1,4H,2-3H3;2*1H3;10*1H;;;;;/q5*-1;;;;;;;;;2*+1;;;;;;;;;;;5*+2/p-7.
What are the key properties of CID 158670690?
CID 158670690 has a molecular weight of 3896.41 g/mol, XLogP of 61.46, 33 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158670690 is sourced from PubChem (CID 158670690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).