bis[bis(phosphanyl)phosphanyl]-[bis(phosphanyl)phosphanyl-[diphosphanyl(phosphanyl)phosphanyl]phosphanyl]phosphane;2-bromothioxanthen-9-one;2-(4-carbazol-9-ylphenyl)thioxanthen-9-one;9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole

C68H67BBrN2O4P15S2 — CID 160811691

About bis[bis(phosphanyl)phosphanyl]-[bis(phosphanyl)phosphanyl-[diphosphanyl(phosphanyl)phosphanyl]phosphanyl]phosphane;2-bromothioxanthen-9-one;2-(4-carbazol-9-ylphenyl)thioxanthen-9-one;9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole

bis[bis(phosphanyl)phosphanyl]-[bis(phosphanyl)phosphanyl-[diphosphanyl(phosphanyl)phosphanyl]phosphanyl]phosphane;2-bromothioxanthen-9-one;2-(4-carbazol-9-ylphenyl)thioxanthen-9-one;9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole (PubChem CID 160811691) has the molecular formula C68H67BBrN2O4P15S2 and a molecular weight of 1595.75 g/mol. Its IUPAC name is bis[bis(phosphanyl)phosphanyl]-[bis(phosphanyl)phosphanyl-[diphosphanyl(phosphanyl)phosphanyl]phosphanyl]phosphane;2-bromothioxanthen-9-one;2-(4-carbazol-9-ylphenyl)thioxanthen-9-one;9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole.

Molecular Properties

• Compound Name: bis[bis(phosphanyl)phosphanyl]-[bis(phosphanyl)phosphanyl-[diphosphanyl(phosphanyl)phosphanyl]phosphanyl]phosphane;2-bromothioxanthen-9-one;2-(4-carbazol-9-ylphenyl)thioxanthen-9-one;9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole
• PubChem CID: 160811691
• Molecular Formula: C68H67BBrN2O4P15S2
• Molecular Weight: 1595.75 g/mol
• Exact Mass: 1593.99
• IUPAC Name: bis[bis(phosphanyl)phosphanyl]-[bis(phosphanyl)phosphanyl-[diphosphanyl(phosphanyl)phosphanyl]phosphanyl]phosphane;2-bromothioxanthen-9-one;2-(4-carbazol-9-ylphenyl)thioxanthen-9-one;9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole
• SMILES: CC1(C)OB(c2ccc(-n3c4ccccc4c4ccccc43)cc2)OC1(C)C.O=c1c2ccccc2sc2ccc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc12.O=c1c2ccccc2sc2ccc(Br)cc12.PPP(P)P(P(P)P)P(P(P)P)P(P)P
• InChI: InChI=1S/C31H19NOS.C24H24BNO2.C13H7BrOS.H17P15/c33-31-25-9-3-6-12-29(25)34-30-18-15-21(19-26(30)31)20-13-16-22(17-14-20)32-27-10-4-1-7-23(27)24-8-2-5-11-28(24)32;1-23(2)24(3,4)28-25(27-23)17-13-15-18(16-14-17)26-21-11-7-5-9-19(21)20-10-6-8-12-22(20)26;14-8-5-6-12-10(7-8)13(15)9-3-1-2-4-11(9)16-12;1-9-13(8)15(12(6)7)14(10(2)3)11(4)5/h1-19H;5-16H,1-4H3;1-7H;9H,1-8H2
• InChIKey: SEJMMSBIEXLOTH-UHFFFAOYSA-N
• XLogP: 25.81
• TPSA: 62.46 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1595.75
LogP ≤ 5	25.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[bis(phosphanyl)phosphanyl]-[bis(phosphanyl)phosphanyl-[diphosphanyl(phosphanyl)phosphanyl]phosphanyl]phosphane;2-bromothioxanthen-9-one;2-(4-carbazol-9-ylphenyl)thioxanthen-9-one;9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole?

The IUPAC name of bis[bis(phosphanyl)phosphanyl]-[bis(phosphanyl)phosphanyl-[diphosphanyl(phosphanyl)phosphanyl]phosphanyl]phosphane;2-bromothioxanthen-9-one;2-(4-carbazol-9-ylphenyl)thioxanthen-9-one;9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole (CID 160811691) is bis[bis(phosphanyl)phosphanyl]-[bis(phosphanyl)phosphanyl-[diphosphanyl(phosphanyl)phosphanyl]phosphanyl]phosphane;2-bromothioxanthen-9-one;2-(4-carbazol-9-ylphenyl)thioxanthen-9-one;9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole.

What is the SMILES notation for bis[bis(phosphanyl)phosphanyl]-[bis(phosphanyl)phosphanyl-[diphosphanyl(phosphanyl)phosphanyl]phosphanyl]phosphane;2-bromothioxanthen-9-one;2-(4-carbazol-9-ylphenyl)thioxanthen-9-one;9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole?

The canonical SMILES for bis[bis(phosphanyl)phosphanyl]-[bis(phosphanyl)phosphanyl-[diphosphanyl(phosphanyl)phosphanyl]phosphanyl]phosphane;2-bromothioxanthen-9-one;2-(4-carbazol-9-ylphenyl)thioxanthen-9-one;9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole is CC1(C)OB(c2ccc(-n3c4ccccc4c4ccccc43)cc2)OC1(C)C.O=c1c2ccccc2sc2ccc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc12.O=c1c2ccccc2sc2ccc(Br)cc12.PPP(P)P(P(P)P)P(P(P)P)P(P)P.

What is the InChIKey of bis[bis(phosphanyl)phosphanyl]-[bis(phosphanyl)phosphanyl-[diphosphanyl(phosphanyl)phosphanyl]phosphanyl]phosphane;2-bromothioxanthen-9-one;2-(4-carbazol-9-ylphenyl)thioxanthen-9-one;9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole?

The InChIKey is SEJMMSBIEXLOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19NOS.C24H24BNO2.C13H7BrOS.H17P15/c33-31-25-9-3-6-12-29(25)34-30-18-15-21(19-26(30)31)20-13-16-22(17-14-20)32-27-10-4-1-7-23(27)24-8-2-5-11-28(24)32;1-23(2)24(3,4)28-25(27-23)17-13-15-18(16-14-17)26-21-11-7-5-9-19(21)20-10-6-8-12-22(20)26;14-8-5-6-12-10(7-8)13(15)9-3-1-2-4-11(9)16-12;1-9-13(8)15(12(6)7)14(10(2)3)11(4)5/h1-19H;5-16H,1-4H3;1-7H;9H,1-8H2.

What are the key properties of bis[bis(phosphanyl)phosphanyl]-[bis(phosphanyl)phosphanyl-[diphosphanyl(phosphanyl)phosphanyl]phosphanyl]phosphane;2-bromothioxanthen-9-one;2-(4-carbazol-9-ylphenyl)thioxanthen-9-one;9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole?

bis[bis(phosphanyl)phosphanyl]-[bis(phosphanyl)phosphanyl-[diphosphanyl(phosphanyl)phosphanyl]phosphanyl]phosphane;2-bromothioxanthen-9-one;2-(4-carbazol-9-ylphenyl)thioxanthen-9-one;9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole has a molecular weight of 1595.75 g/mol, XLogP of 25.81, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis[bis(phosphanyl)phosphanyl]-[bis(phosphanyl)phosphanyl-[diphosphanyl(phosphanyl)phosphanyl]phosphanyl]phosphane;2-bromothioxanthen-9-one;2-(4-carbazol-9-ylphenyl)thioxanthen-9-one;9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole is sourced from PubChem (CID 160811691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).