1-bromo-2-nitronaphthalene;4-bromo-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4-(2-nitronaphthalen-1-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;octacyclo[19.11.0.02,14.03,12.06,11.015,20.022,31.023,28]dotriaconta-1(21),2(14),3(12),4,6,8,10,15,17,19,22(31),23,25,27,29-pentadecaene;4,4,5,5-tetramethyl-2-(12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl)-1,3,2-dioxaborolane;triphenylphosphane

C136H92BBr2N2O9P — CID 165099831

About 1-bromo-2-nitronaphthalene;4-bromo-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4-(2-nitronaphthalen-1-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;octacyclo[19.11.0.02,14.03,12.06,11.015,20.022,31.023,28]dotriaconta-1(21),2(14),3(12),4,6,8,10,15,17,19,22(31),23,25,27,29-pentadecaene;4,4,5,5-tetramethyl-2-(12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl)-1,3,2-dioxaborolane;triphenylphosphane

1-bromo-2-nitronaphthalene;4-bromo-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4-(2-nitronaphthalen-1-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;octacyclo[19.11.0.02,14.03,12.06,11.015,20.022,31.023,28]dotriaconta-1(21),2(14),3(12),4,6,8,10,15,17,19,22(31),23,25,27,29-pentadecaene;4,4,5,5-tetramethyl-2-(12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl)-1,3,2-dioxaborolane;triphenylphosphane (PubChem CID 165099831) has the molecular formula C136H92BBr2N2O9P and a molecular weight of 2099.83 g/mol. Its IUPAC name is 1-bromo-2-nitronaphthalene;4-bromo-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4-(2-nitronaphthalen-1-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;octacyclo[19.11.0.02,14.03,12.06,11.015,20.022,31.023,28]dotriaconta-1(21),2(14),3(12),4,6,8,10,15,17,19,22(31),23,25,27,29-pentadecaene;4,4,5,5-tetramethyl-2-(12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl)-1,3,2-dioxaborolane;triphenylphosphane.

Molecular Properties

• Compound Name: 1-bromo-2-nitronaphthalene;4-bromo-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4-(2-nitronaphthalen-1-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;octacyclo[19.11.0.02,14.03,12.06,11.015,20.022,31.023,28]dotriaconta-1(21),2(14),3(12),4,6,8,10,15,17,19,22(31),23,25,27,29-pentadecaene;4,4,5,5-tetramethyl-2-(12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl)-1,3,2-dioxaborolane;triphenylphosphane
• PubChem CID: 165099831
• Molecular Formula: C136H92BBr2N2O9P
• Molecular Weight: 2099.83 g/mol
• Exact Mass: 2096.50
• IUPAC Name: 1-bromo-2-nitronaphthalene;4-bromo-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4-(2-nitronaphthalen-1-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;octacyclo[19.11.0.02,14.03,12.06,11.015,20.022,31.023,28]dotriaconta-1(21),2(14),3(12),4,6,8,10,15,17,19,22(31),23,25,27,29-pentadecaene;4,4,5,5-tetramethyl-2-(12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl)-1,3,2-dioxaborolane;triphenylphosphane
• SMILES: Brc1cc2c3ccc4ccccc4c3oc2c2ccccc12.CC1(C)OB(c2cc3c4ccc5ccccc5c4oc3c3ccccc23)OC1(C)C.O=[N+]([O-])c1ccc2ccccc2c1-c1cc2c3ccc4ccccc4c3oc2c2ccccc12.O=[N+]([O-])c1ccc2ccccc2c1Br.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc2c3c(ccc2c1)-c1c2c(c4ccccc4c1C3)-c1c(ccc3ccccc13)C2
• InChI: InChI=1S/C32H20.C30H17NO3.C26H23BO3.C20H11BrO.C18H15P.C10H6BrNO2/c1-3-9-22-19(7-1)15-16-26-27(22)18-28-24-11-5-6-12-25(24)32-29(31(26)28)17-21-14-13-20-8-2-4-10-23(20)30(21)32;32-31(33)27-16-14-18-7-1-3-9-20(18)28(27)25-17-26-24-15-13-19-8-2-4-10-21(19)29(24)34-30(26)23-12-6-5-11-22(23)25;1-25(2)26(3,4)30-27(29-25)22-15-21-20-14-13-16-9-5-6-10-17(16)23(20)28-24(21)19-12-8-7-11-18(19)22;21-18-11-17-16-10-9-12-5-1-2-6-13(12)19(16)22-20(17)15-8-4-3-7-14(15)18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;11-10-8-4-2-1-3-7(8)5-6-9(10)12(13)14/h1-16H,17-18H2;1-17H;5-15H,1-4H3;1-11H;1-15H;1-6H
• InChIKey: YDEHNHKQUIXWJA-UHFFFAOYSA-N
• XLogP: 36.71
• TPSA: 144.16 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2099.83
LogP ≤ 5	36.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-nitronaphthalene;4-bromo-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4-(2-nitronaphthalen-1-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;octacyclo[19.11.0.02,14.03,12.06,11.015,20.022,31.023,28]dotriaconta-1(21),2(14),3(12),4,6,8,10,15,17,19,22(31),23,25,27,29-pentadecaene;4,4,5,5-tetramethyl-2-(12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl)-1,3,2-dioxaborolane;triphenylphosphane?

The IUPAC name of 1-bromo-2-nitronaphthalene;4-bromo-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4-(2-nitronaphthalen-1-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;octacyclo[19.11.0.02,14.03,12.06,11.015,20.022,31.023,28]dotriaconta-1(21),2(14),3(12),4,6,8,10,15,17,19,22(31),23,25,27,29-pentadecaene;4,4,5,5-tetramethyl-2-(12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl)-1,3,2-dioxaborolane;triphenylphosphane (CID 165099831) is 1-bromo-2-nitronaphthalene;4-bromo-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4-(2-nitronaphthalen-1-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;octacyclo[19.11.0.02,14.03,12.06,11.015,20.022,31.023,28]dotriaconta-1(21),2(14),3(12),4,6,8,10,15,17,19,22(31),23,25,27,29-pentadecaene;4,4,5,5-tetramethyl-2-(12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl)-1,3,2-dioxaborolane;triphenylphosphane.

What is the SMILES notation for 1-bromo-2-nitronaphthalene;4-bromo-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4-(2-nitronaphthalen-1-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;octacyclo[19.11.0.02,14.03,12.06,11.015,20.022,31.023,28]dotriaconta-1(21),2(14),3(12),4,6,8,10,15,17,19,22(31),23,25,27,29-pentadecaene;4,4,5,5-tetramethyl-2-(12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl)-1,3,2-dioxaborolane;triphenylphosphane?

The canonical SMILES for 1-bromo-2-nitronaphthalene;4-bromo-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4-(2-nitronaphthalen-1-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;octacyclo[19.11.0.02,14.03,12.06,11.015,20.022,31.023,28]dotriaconta-1(21),2(14),3(12),4,6,8,10,15,17,19,22(31),23,25,27,29-pentadecaene;4,4,5,5-tetramethyl-2-(12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl)-1,3,2-dioxaborolane;triphenylphosphane is Brc1cc2c3ccc4ccccc4c3oc2c2ccccc12.CC1(C)OB(c2cc3c4ccc5ccccc5c4oc3c3ccccc23)OC1(C)C.O=[N+]([O-])c1ccc2ccccc2c1-c1cc2c3ccc4ccccc4c3oc2c2ccccc12.O=[N+]([O-])c1ccc2ccccc2c1Br.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc2c3c(ccc2c1)-c1c2c(c4ccccc4c1C3)-c1c(ccc3ccccc13)C2.

What is the InChIKey of 1-bromo-2-nitronaphthalene;4-bromo-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4-(2-nitronaphthalen-1-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;octacyclo[19.11.0.02,14.03,12.06,11.015,20.022,31.023,28]dotriaconta-1(21),2(14),3(12),4,6,8,10,15,17,19,22(31),23,25,27,29-pentadecaene;4,4,5,5-tetramethyl-2-(12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl)-1,3,2-dioxaborolane;triphenylphosphane?

The InChIKey is YDEHNHKQUIXWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20.C30H17NO3.C26H23BO3.C20H11BrO.C18H15P.C10H6BrNO2/c1-3-9-22-19(7-1)15-16-26-27(22)18-28-24-11-5-6-12-25(24)32-29(31(26)28)17-21-14-13-20-8-2-4-10-23(20)30(21)32;32-31(33)27-16-14-18-7-1-3-9-20(18)28(27)25-17-26-24-15-13-19-8-2-4-10-21(19)29(24)34-30(26)23-12-6-5-11-22(23)25;1-25(2)26(3,4)30-27(29-25)22-15-21-20-14-13-16-9-5-6-10-17(16)23(20)28-24(21)19-12-8-7-11-18(19)22;21-18-11-17-16-10-9-12-5-1-2-6-13(12)19(16)22-20(17)15-8-4-3-7-14(15)18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;11-10-8-4-2-1-3-7(8)5-6-9(10)12(13)14/h1-16H,17-18H2;1-17H;5-15H,1-4H3;1-11H;1-15H;1-6H.

What are the key properties of 1-bromo-2-nitronaphthalene;4-bromo-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4-(2-nitronaphthalen-1-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;octacyclo[19.11.0.02,14.03,12.06,11.015,20.022,31.023,28]dotriaconta-1(21),2(14),3(12),4,6,8,10,15,17,19,22(31),23,25,27,29-pentadecaene;4,4,5,5-tetramethyl-2-(12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl)-1,3,2-dioxaborolane;triphenylphosphane?

1-bromo-2-nitronaphthalene;4-bromo-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4-(2-nitronaphthalen-1-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;octacyclo[19.11.0.02,14.03,12.06,11.015,20.022,31.023,28]dotriaconta-1(21),2(14),3(12),4,6,8,10,15,17,19,22(31),23,25,27,29-pentadecaene;4,4,5,5-tetramethyl-2-(12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl)-1,3,2-dioxaborolane;triphenylphosphane has a molecular weight of 2099.83 g/mol, XLogP of 36.71, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-2-nitronaphthalene;4-bromo-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4-(2-nitronaphthalen-1-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;octacyclo[19.11.0.02,14.03,12.06,11.015,20.022,31.023,28]dotriaconta-1(21),2(14),3(12),4,6,8,10,15,17,19,22(31),23,25,27,29-pentadecaene;4,4,5,5-tetramethyl-2-(12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl)-1,3,2-dioxaborolane;triphenylphosphane is sourced from PubChem (CID 165099831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).