(2S)-1,1-bis(4-methoxyphenyl)-3-methylbutane-1,2-diamine;[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;ruthenium(2+);tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;chloride

C87H58BClF20N2O2P2Ru — CID 121234210

About (2S)-1,1-bis(4-methoxyphenyl)-3-methylbutane-1,2-diamine;[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;ruthenium(2+);tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;chloride

(2S)-1,1-bis(4-methoxyphenyl)-3-methylbutane-1,2-diamine;[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;ruthenium(2+);tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;chloride (PubChem CID 121234210) has the molecular formula C87H58BClF20N2O2P2Ru and a molecular weight of 1752.68 g/mol. Its IUPAC name is (2S)-1,1-bis(4-methoxyphenyl)-3-methylbutane-1,2-diamine;[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;ruthenium(2+);tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;chloride.

Molecular Properties

• Compound Name: (2S)-1,1-bis(4-methoxyphenyl)-3-methylbutane-1,2-diamine;[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;ruthenium(2+);tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;chloride
• PubChem CID: 121234210
• Molecular Formula: C87H58BClF20N2O2P2Ru
• Molecular Weight: 1752.68 g/mol
• Exact Mass: 1752.25
• IUPAC Name: (2S)-1,1-bis(4-methoxyphenyl)-3-methylbutane-1,2-diamine;[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;ruthenium(2+);tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;chloride
• SMILES: COc1ccc(C(N)(c2ccc(OC)cc2)[C@@H](N)C(C)C)cc1.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.[Cl-].[Ru+2].c1ccc(P(c2ccccc2)c2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)cc1
• InChI: InChI=1S/C44H32P2.C24BF20.C19H26N2O2.ClH.Ru/c1-5-19-35(20-6-1)45(36-21-7-2-8-22-36)41-31-29-33-17-13-15-27-39(33)43(41)44-40-28-16-14-18-34(40)30-32-42(44)46(37-23-9-3-10-24-37)38-25-11-4-12-26-38;26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;1-13(2)18(20)19(21,14-5-9-16(22-3)10-6-14)15-7-11-17(23-4)12-8-15;;/h1-32H;;5-13,18H,20-21H2,1-4H3;1H;/q;-1;;;+2/p-1/t;;18-;;/m..0../s1
• InChIKey: JCHWHTRUNUSKHR-KIBZQSNASA-M
• XLogP: 14.91
• TPSA: 70.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1752.68
LogP ≤ 5	14.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1,1-bis(4-methoxyphenyl)-3-methylbutane-1,2-diamine;[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;ruthenium(2+);tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;chloride?

The IUPAC name of (2S)-1,1-bis(4-methoxyphenyl)-3-methylbutane-1,2-diamine;[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;ruthenium(2+);tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;chloride (CID 121234210) is (2S)-1,1-bis(4-methoxyphenyl)-3-methylbutane-1,2-diamine;[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;ruthenium(2+);tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;chloride.

What is the SMILES notation for (2S)-1,1-bis(4-methoxyphenyl)-3-methylbutane-1,2-diamine;[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;ruthenium(2+);tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;chloride?

The canonical SMILES for (2S)-1,1-bis(4-methoxyphenyl)-3-methylbutane-1,2-diamine;[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;ruthenium(2+);tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;chloride is COc1ccc(C(N)(c2ccc(OC)cc2)[C@@H](N)C(C)C)cc1.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.[Cl-].[Ru+2].c1ccc(P(c2ccccc2)c2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)cc1.

What is the InChIKey of (2S)-1,1-bis(4-methoxyphenyl)-3-methylbutane-1,2-diamine;[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;ruthenium(2+);tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;chloride?

The InChIKey is JCHWHTRUNUSKHR-KIBZQSNASA-M. The full InChI is InChI=1S/C44H32P2.C24BF20.C19H26N2O2.ClH.Ru/c1-5-19-35(20-6-1)45(36-21-7-2-8-22-36)41-31-29-33-17-13-15-27-39(33)43(41)44-40-28-16-14-18-34(40)30-32-42(44)46(37-23-9-3-10-24-37)38-25-11-4-12-26-38;26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;1-13(2)18(20)19(21,14-5-9-16(22-3)10-6-14)15-7-11-17(23-4)12-8-15;;/h1-32H;;5-13,18H,20-21H2,1-4H3;1H;/q;-1;;;+2/p-1/t;;18-;;/m..0../s1.

What are the key properties of (2S)-1,1-bis(4-methoxyphenyl)-3-methylbutane-1,2-diamine;[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;ruthenium(2+);tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;chloride?

(2S)-1,1-bis(4-methoxyphenyl)-3-methylbutane-1,2-diamine;[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;ruthenium(2+);tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;chloride has a molecular weight of 1752.68 g/mol, XLogP of 14.91, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1,1-bis(4-methoxyphenyl)-3-methylbutane-1,2-diamine;[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;ruthenium(2+);tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;chloride is sourced from PubChem (CID 121234210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).