1-bromo-2-nitrobenzene;3-bromopentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;ethane;heptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene;3-(2-nitrophenyl)pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4,4,5,5-tetramethyl-2-(3-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-1,3,2-dioxaborolane;triphenylphosphane

C147H152BBr2N2O6P — CID 159448070

About 1-bromo-2-nitrobenzene;3-bromopentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;ethane;heptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene;3-(2-nitrophenyl)pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4,4,5,5-tetramethyl-2-(3-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-1,3,2-dioxaborolane;triphenylphosphane

1-bromo-2-nitrobenzene;3-bromopentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;ethane;heptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene;3-(2-nitrophenyl)pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4,4,5,5-tetramethyl-2-(3-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-1,3,2-dioxaborolane;triphenylphosphane (PubChem CID 159448070) has the molecular formula C147H152BBr2N2O6P and a molecular weight of 2244.43 g/mol. Its IUPAC name is 1-bromo-2-nitrobenzene;3-bromopentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;ethane;heptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene;3-(2-nitrophenyl)pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4,4,5,5-tetramethyl-2-(3-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-1,3,2-dioxaborolane;triphenylphosphane.

Molecular Properties

• Compound Name: 1-bromo-2-nitrobenzene;3-bromopentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;ethane;heptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene;3-(2-nitrophenyl)pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4,4,5,5-tetramethyl-2-(3-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-1,3,2-dioxaborolane;triphenylphosphane
• PubChem CID: 159448070
• Molecular Formula: C147H152BBr2N2O6P
• Molecular Weight: 2244.43 g/mol
• Exact Mass: 2240.98
• IUPAC Name: 1-bromo-2-nitrobenzene;3-bromopentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;ethane;heptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene;3-(2-nitrophenyl)pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4,4,5,5-tetramethyl-2-(3-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-1,3,2-dioxaborolane;triphenylphosphane
• SMILES: Brc1cc2ccccc2c2c1-c1ccc3ccccc3c1C2.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1(C)OB(c2cc3ccccc3c3c2-c2ccc4ccccc4c2C3)OC1(C)C.O=[N+]([O-])c1ccccc1-c1cc2ccccc2c2c1-c1ccc3ccccc3c1C2.O=[N+]([O-])c1ccccc1Br.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc2c(c1)Cc1c-2c2c(c3ccccc13)Cc1c-2ccc2ccccc12
• InChI: InChI=1S/C28H18.C27H25BO2.C27H17NO2.C21H13Br.C18H15P.C6H4BrNO2.10C2H6/c1-3-9-19-17(7-1)13-14-23-24(19)16-26-22-12-6-5-11-21(22)25-15-18-8-2-4-10-20(18)27(25)28(23)26;1-26(2)27(3,4)30-28(29-26)24-15-18-10-6-8-12-20(18)23-16-22-19-11-7-5-9-17(19)13-14-21(22)25(23)24;29-28(30)26-12-6-5-11-21(26)24-15-18-8-2-4-10-20(18)25-16-23-19-9-3-1-7-17(19)13-14-22(23)27(24)25;22-20-11-14-6-2-4-8-16(14)19-12-18-15-7-3-1-5-13(15)9-10-17(18)21(19)20;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;7-5-3-1-2-4-6(5)8(9)10;10*1-2/h1-14H,15-16H2;5-15H,16H2,1-4H3;1-15H,16H2;1-11H,12H2;1-15H;1-4H;10*1-2H3
• InChIKey: LSZYZLACPIVJIC-UHFFFAOYSA-N
• XLogP: 42.53
• TPSA: 104.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2244.43
LogP ≤ 5	42.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-nitrobenzene;3-bromopentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;ethane;heptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene;3-(2-nitrophenyl)pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4,4,5,5-tetramethyl-2-(3-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-1,3,2-dioxaborolane;triphenylphosphane?

The IUPAC name of 1-bromo-2-nitrobenzene;3-bromopentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;ethane;heptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene;3-(2-nitrophenyl)pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4,4,5,5-tetramethyl-2-(3-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-1,3,2-dioxaborolane;triphenylphosphane (CID 159448070) is 1-bromo-2-nitrobenzene;3-bromopentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;ethane;heptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene;3-(2-nitrophenyl)pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4,4,5,5-tetramethyl-2-(3-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-1,3,2-dioxaborolane;triphenylphosphane.

What is the SMILES notation for 1-bromo-2-nitrobenzene;3-bromopentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;ethane;heptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene;3-(2-nitrophenyl)pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4,4,5,5-tetramethyl-2-(3-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-1,3,2-dioxaborolane;triphenylphosphane?

The canonical SMILES for 1-bromo-2-nitrobenzene;3-bromopentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;ethane;heptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene;3-(2-nitrophenyl)pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4,4,5,5-tetramethyl-2-(3-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-1,3,2-dioxaborolane;triphenylphosphane is Brc1cc2ccccc2c2c1-c1ccc3ccccc3c1C2.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1(C)OB(c2cc3ccccc3c3c2-c2ccc4ccccc4c2C3)OC1(C)C.O=[N+]([O-])c1ccccc1-c1cc2ccccc2c2c1-c1ccc3ccccc3c1C2.O=[N+]([O-])c1ccccc1Br.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc2c(c1)Cc1c-2c2c(c3ccccc13)Cc1c-2ccc2ccccc12.

What is the InChIKey of 1-bromo-2-nitrobenzene;3-bromopentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;ethane;heptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene;3-(2-nitrophenyl)pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4,4,5,5-tetramethyl-2-(3-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-1,3,2-dioxaborolane;triphenylphosphane?

The InChIKey is LSZYZLACPIVJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18.C27H25BO2.C27H17NO2.C21H13Br.C18H15P.C6H4BrNO2.10C2H6/c1-3-9-19-17(7-1)13-14-23-24(19)16-26-22-12-6-5-11-21(22)25-15-18-8-2-4-10-20(18)27(25)28(23)26;1-26(2)27(3,4)30-28(29-26)24-15-18-10-6-8-12-20(18)23-16-22-19-11-7-5-9-17(19)13-14-21(22)25(23)24;29-28(30)26-12-6-5-11-21(26)24-15-18-8-2-4-10-20(18)25-16-23-19-9-3-1-7-17(19)13-14-22(23)27(24)25;22-20-11-14-6-2-4-8-16(14)19-12-18-15-7-3-1-5-13(15)9-10-17(18)21(19)20;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;7-5-3-1-2-4-6(5)8(9)10;10*1-2/h1-14H,15-16H2;5-15H,16H2,1-4H3;1-15H,16H2;1-11H,12H2;1-15H;1-4H;10*1-2H3.

What are the key properties of 1-bromo-2-nitrobenzene;3-bromopentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;ethane;heptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene;3-(2-nitrophenyl)pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4,4,5,5-tetramethyl-2-(3-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-1,3,2-dioxaborolane;triphenylphosphane?

1-bromo-2-nitrobenzene;3-bromopentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;ethane;heptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene;3-(2-nitrophenyl)pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4,4,5,5-tetramethyl-2-(3-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-1,3,2-dioxaborolane;triphenylphosphane has a molecular weight of 2244.43 g/mol, XLogP of 42.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-2-nitrobenzene;3-bromopentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;ethane;heptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene;3-(2-nitrophenyl)pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4,4,5,5-tetramethyl-2-(3-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-1,3,2-dioxaborolane;triphenylphosphane is sourced from PubChem (CID 159448070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).