CID 159472917

C217H348BCl12F4N6O2P4Ru6+ — CID 159472917

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-]C(C)(C)CC1(C)C.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)=C[P+](C1CCCCC1)(C1CCCCC1)C1CCCCC1.Cl[Ru](Cl)=Cc1ccccc1.Cl[Ru](Cl)=Cc1ccccc1.FB(F)F.[CH3+].[CH3+].[CH3-].[CH3-].[F-]
InChIInChI=1S/C31H47N2.C27H39N2.C23H36N.C20H32N.C19H34P.3C18H33P.2C10H12O.2C7H6.C5H8.4CH3.BF3.12ClH.FH.6Ru/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;1-14(2)16-10-9-11-17(15(3)4)18(16)21-13-19(5,6)12-20(21,7)8;1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;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;;;;;2-1(3)4;;;;;;;;;;;;;;;;;;;/h15-21H,13-14H2,1-12H3;9-14,17-21H,15-16H2,1-8H3;10-12,16-18H,7-9,13-15H2,1-6H3;9-11,13-15H,12H2,1-8H3;1,17-19H,2-16H2;3*16-18H,1-15H2;2*3-8H,1-2H3;2*1-6H;1,4H,2-3H3;4*1H3;;13*1H;;;;;;/q4*-1;+1;;;;;;;;;2*-1;2*+1;;;;;;;;;;;;;;;6*+2/p-8
InChIKeyAYDXKMLAWCKXCR-UHFFFAOYSA-F
MW4315.77 g/mol
LogP70.09
Rot. Bonds36

About CID 159472917

CID 159472917 (PubChem CID 159472917) has the molecular formula C217H348BCl12F4N6O2P4Ru6+ and a molecular weight of 4315.77 g/mol.

Molecular Properties

Compound NameCID 159472917
PubChem CID159472917
Molecular FormulaC217H348BCl12F4N6O2P4Ru6+
Molecular Weight4315.77 g/mol
Exact Mass4312.68
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-]C(C)(C)CC1(C)C.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)=C[P+](C1CCCCC1)(C1CCCCC1)C1CCCCC1.Cl[Ru](Cl)=Cc1ccccc1.Cl[Ru](Cl)=Cc1ccccc1.FB(F)F.[CH3+].[CH3+].[CH3-].[CH3-].[F-]
InChIInChI=1S/C31H47N2.C27H39N2.C23H36N.C20H32N.C19H34P.3C18H33P.2C10H12O.2C7H6.C5H8.4CH3.BF3.12ClH.FH.6Ru/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;1-14(2)16-10-9-11-17(15(3)4)18(16)21-13-19(5,6)12-20(21,7)8;1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;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;;;;;2-1(3)4;;;;;;;;;;;;;;;;;;;/h15-21H,13-14H2,1-12H3;9-14,17-21H,15-16H2,1-8H3;10-12,16-18H,7-9,13-15H2,1-6H3;9-11,13-15H,12H2,1-8H3;1,17-19H,2-16H2;3*16-18H,1-15H2;2*3-8H,1-2H3;2*1-6H;1,4H,2-3H3;4*1H3;;13*1H;;;;;;/q4*-1;+1;;;;;;;;;2*-1;2*+1;;;;;;;;;;;;;;;6*+2/p-8
InChIKeyAYDXKMLAWCKXCR-UHFFFAOYSA-F
XLogP70.09
TPSA45.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms252
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5004315.77
LogP ≤ 570.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of CID 159472917?
The IUPAC name of CID 159472917 (CID 159472917) is not available.
What is the SMILES notation for CID 159472917?
The canonical SMILES for CID 159472917 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-]C(C)(C)CC1(C)C.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)=C[P+](C1CCCCC1)(C1CCCCC1)C1CCCCC1.Cl[Ru](Cl)=Cc1ccccc1.Cl[Ru](Cl)=Cc1ccccc1.FB(F)F.[CH3+].[CH3+].[CH3-].[CH3-].[F-].
What is the InChIKey of CID 159472917?
The InChIKey is AYDXKMLAWCKXCR-UHFFFAOYSA-F. The full InChI is InChI=1S/C31H47N2.C27H39N2.C23H36N.C20H32N.C19H34P.3C18H33P.2C10H12O.2C7H6.C5H8.4CH3.BF3.12ClH.FH.6Ru/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;1-14(2)16-10-9-11-17(15(3)4)18(16)21-13-19(5,6)12-20(21,7)8;1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;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;;;;;2-1(3)4;;;;;;;;;;;;;;;;;;;/h15-21H,13-14H2,1-12H3;9-14,17-21H,15-16H2,1-8H3;10-12,16-18H,7-9,13-15H2,1-6H3;9-11,13-15H,12H2,1-8H3;1,17-19H,2-16H2;3*16-18H,1-15H2;2*3-8H,1-2H3;2*1-6H;1,4H,2-3H3;4*1H3;;13*1H;;;;;;/q4*-1;+1;;;;;;;;;2*-1;2*+1;;;;;;;;;;;;;;;6*+2/p-8.
What are the key properties of CID 159472917?
CID 159472917 has a molecular weight of 4315.77 g/mol, XLogP of 70.09, 36 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159472917 is sourced from PubChem (CID 159472917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).