2-bromo-6-diphenylphosphorylnaphthalene;14-(6-diphenylphosphorylnaphthalen-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;14-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene

C96H70BBrN4O4P2 — CID 159322571

About 2-bromo-6-diphenylphosphorylnaphthalene;14-(6-diphenylphosphorylnaphthalen-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;14-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene

2-bromo-6-diphenylphosphorylnaphthalene;14-(6-diphenylphosphorylnaphthalen-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;14-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene (PubChem CID 159322571) has the molecular formula C96H70BBrN4O4P2 and a molecular weight of 1496.30 g/mol. Its IUPAC name is 2-bromo-6-diphenylphosphorylnaphthalene;14-(6-diphenylphosphorylnaphthalen-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;14-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene.

Molecular Properties

• Compound Name: 2-bromo-6-diphenylphosphorylnaphthalene;14-(6-diphenylphosphorylnaphthalen-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;14-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
• PubChem CID: 159322571
• Molecular Formula: C96H70BBrN4O4P2
• Molecular Weight: 1496.30 g/mol
• Exact Mass: 1494.41
• IUPAC Name: 2-bromo-6-diphenylphosphorylnaphthalene;14-(6-diphenylphosphorylnaphthalen-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;14-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
• SMILES: CC1(C)OB(c2ccc3c(c2)c2ccc4ccccc4c2c2nc4ccccc4n32)OC1(C)C.O=P(c1ccccc1)(c1ccccc1)c1ccc2cc(-c3ccc4c(c3)c3ccc5ccccc5c3c3nc5ccccc5n43)ccc2c1.O=P(c1ccccc1)(c1ccccc1)c1ccc2cc(Br)ccc2c1
• InChI: InChI=1S/C45H29N2OP.C29H25BN2O2.C22H16BrOP/c48-49(35-12-3-1-4-13-35,36-14-5-2-6-15-36)37-24-21-32-27-31(19-20-33(32)28-37)34-23-26-42-40(29-34)39-25-22-30-11-7-8-16-38(30)44(39)45-46-41-17-9-10-18-43(41)47(42)45;1-28(2)29(3,4)34-30(33-28)19-14-16-24-22(17-19)21-15-13-18-9-5-6-10-20(18)26(21)27-31-23-11-7-8-12-25(23)32(24)27;23-19-13-11-18-16-22(14-12-17(18)15-19)25(24,20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-29H;5-17H,1-4H3;1-16H
• InChIKey: LDYKOLMXXGYJHG-UHFFFAOYSA-N
• XLogP: 21.89
• TPSA: 87.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1496.30
LogP ≤ 5	21.89
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_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-diphenylphosphorylnaphthalene;14-(6-diphenylphosphorylnaphthalen-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;14-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene?

The IUPAC name of 2-bromo-6-diphenylphosphorylnaphthalene;14-(6-diphenylphosphorylnaphthalen-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;14-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene (CID 159322571) is 2-bromo-6-diphenylphosphorylnaphthalene;14-(6-diphenylphosphorylnaphthalen-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;14-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene.

What is the SMILES notation for 2-bromo-6-diphenylphosphorylnaphthalene;14-(6-diphenylphosphorylnaphthalen-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;14-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene?

The canonical SMILES for 2-bromo-6-diphenylphosphorylnaphthalene;14-(6-diphenylphosphorylnaphthalen-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;14-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene is CC1(C)OB(c2ccc3c(c2)c2ccc4ccccc4c2c2nc4ccccc4n32)OC1(C)C.O=P(c1ccccc1)(c1ccccc1)c1ccc2cc(-c3ccc4c(c3)c3ccc5ccccc5c3c3nc5ccccc5n43)ccc2c1.O=P(c1ccccc1)(c1ccccc1)c1ccc2cc(Br)ccc2c1.

What is the InChIKey of 2-bromo-6-diphenylphosphorylnaphthalene;14-(6-diphenylphosphorylnaphthalen-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;14-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene?

The InChIKey is LDYKOLMXXGYJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N2OP.C29H25BN2O2.C22H16BrOP/c48-49(35-12-3-1-4-13-35,36-14-5-2-6-15-36)37-24-21-32-27-31(19-20-33(32)28-37)34-23-26-42-40(29-34)39-25-22-30-11-7-8-16-38(30)44(39)45-46-41-17-9-10-18-43(41)47(42)45;1-28(2)29(3,4)34-30(33-28)19-14-16-24-22(17-19)21-15-13-18-9-5-6-10-20(18)26(21)27-31-23-11-7-8-12-25(23)32(24)27;23-19-13-11-18-16-22(14-12-17(18)15-19)25(24,20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-29H;5-17H,1-4H3;1-16H.

What are the key properties of 2-bromo-6-diphenylphosphorylnaphthalene;14-(6-diphenylphosphorylnaphthalen-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;14-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene?

2-bromo-6-diphenylphosphorylnaphthalene;14-(6-diphenylphosphorylnaphthalen-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;14-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene has a molecular weight of 1496.30 g/mol, XLogP of 21.89, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-6-diphenylphosphorylnaphthalene;14-(6-diphenylphosphorylnaphthalen-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;14-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene is sourced from PubChem (CID 159322571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).