1-bromo-2-nitrobenzene;17-bromo-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;17-(2-nitrophenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;15-oxa-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene;4,4,5,5-tetramethyl-2-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-1,3,2-dioxaborolane;triphenylphosphane

C122H83BBr2N3O9PS — CID 159889199

About 1-bromo-2-nitrobenzene;17-bromo-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;17-(2-nitrophenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;15-oxa-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene;4,4,5,5-tetramethyl-2-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-1,3,2-dioxaborolane;triphenylphosphane

1-bromo-2-nitrobenzene;17-bromo-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;17-(2-nitrophenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;15-oxa-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene;4,4,5,5-tetramethyl-2-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-1,3,2-dioxaborolane;triphenylphosphane (PubChem CID 159889199) has the molecular formula C122H83BBr2N3O9PS and a molecular weight of 1968.68 g/mol. Its IUPAC name is 1-bromo-2-nitrobenzene;17-bromo-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;17-(2-nitrophenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;15-oxa-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene;4,4,5,5-tetramethyl-2-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-1,3,2-dioxaborolane;triphenylphosphane.

Molecular Properties

• Compound Name: 1-bromo-2-nitrobenzene;17-bromo-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;17-(2-nitrophenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;15-oxa-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene;4,4,5,5-tetramethyl-2-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-1,3,2-dioxaborolane;triphenylphosphane
• PubChem CID: 159889199
• Molecular Formula: C122H83BBr2N3O9PS
• Molecular Weight: 1968.68 g/mol
• Exact Mass: 1965.40
• IUPAC Name: 1-bromo-2-nitrobenzene;17-bromo-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;17-(2-nitrophenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;15-oxa-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene;4,4,5,5-tetramethyl-2-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-1,3,2-dioxaborolane;triphenylphosphane
• SMILES: Brc1ccc2sc3c4ccccc4c4ccccc4c3c2c1.CC1(C)OB(c2ccc3oc4c5ccccc5c5ccccc5c4c3c2)OC1(C)C.O=[N+]([O-])c1ccccc1-c1ccc2oc3c4ccccc4c4ccccc4c3c2c1.O=[N+]([O-])c1ccccc1Br.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc2c(c1)[nH]c1cc3oc4c5ccccc5c5ccccc5c4c3cc12
• InChI: InChI=1S/C26H23BO3.C26H15NO3.C26H15NO.C20H11BrS.C18H15P.C6H4BrNO2/c1-25(2)26(3,4)30-27(29-25)16-13-14-22-21(15-16)23-19-11-7-5-9-17(19)18-10-6-8-12-20(18)24(23)28-22;28-27(29)23-12-6-5-7-17(23)16-13-14-24-22(15-16)25-20-10-3-1-8-18(20)19-9-2-4-11-21(19)26(25)30-24;1-3-10-18-15(7-1)16-8-2-4-11-19(16)26-25(18)21-13-20-17-9-5-6-12-22(17)27-23(20)14-24(21)28-26;21-12-9-10-18-17(11-12)19-15-7-3-1-5-13(15)14-6-2-4-8-16(14)20(19)22-18;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/h5-15H,1-4H3;1-15H;1-14,27H;1-11H;1-15H;1-4H
• InChIKey: NUNHLFWPZSEVDB-UHFFFAOYSA-N
• XLogP: 34.11
• TPSA: 159.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1968.68
LogP ≤ 5	34.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-nitrobenzene;17-bromo-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;17-(2-nitrophenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;15-oxa-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene;4,4,5,5-tetramethyl-2-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-1,3,2-dioxaborolane;triphenylphosphane?

The IUPAC name of 1-bromo-2-nitrobenzene;17-bromo-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;17-(2-nitrophenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;15-oxa-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene;4,4,5,5-tetramethyl-2-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-1,3,2-dioxaborolane;triphenylphosphane (CID 159889199) is 1-bromo-2-nitrobenzene;17-bromo-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;17-(2-nitrophenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;15-oxa-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene;4,4,5,5-tetramethyl-2-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-1,3,2-dioxaborolane;triphenylphosphane.

What is the SMILES notation for 1-bromo-2-nitrobenzene;17-bromo-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;17-(2-nitrophenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;15-oxa-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene;4,4,5,5-tetramethyl-2-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-1,3,2-dioxaborolane;triphenylphosphane?

The canonical SMILES for 1-bromo-2-nitrobenzene;17-bromo-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;17-(2-nitrophenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;15-oxa-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene;4,4,5,5-tetramethyl-2-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-1,3,2-dioxaborolane;triphenylphosphane is Brc1ccc2sc3c4ccccc4c4ccccc4c3c2c1.CC1(C)OB(c2ccc3oc4c5ccccc5c5ccccc5c4c3c2)OC1(C)C.O=[N+]([O-])c1ccccc1-c1ccc2oc3c4ccccc4c4ccccc4c3c2c1.O=[N+]([O-])c1ccccc1Br.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc2c(c1)[nH]c1cc3oc4c5ccccc5c5ccccc5c4c3cc12.

What is the InChIKey of 1-bromo-2-nitrobenzene;17-bromo-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;17-(2-nitrophenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;15-oxa-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene;4,4,5,5-tetramethyl-2-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-1,3,2-dioxaborolane;triphenylphosphane?

The InChIKey is NUNHLFWPZSEVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BO3.C26H15NO3.C26H15NO.C20H11BrS.C18H15P.C6H4BrNO2/c1-25(2)26(3,4)30-27(29-25)16-13-14-22-21(15-16)23-19-11-7-5-9-17(19)18-10-6-8-12-20(18)24(23)28-22;28-27(29)23-12-6-5-7-17(23)16-13-14-24-22(15-16)25-20-10-3-1-8-18(20)19-9-2-4-11-21(19)26(25)30-24;1-3-10-18-15(7-1)16-8-2-4-11-19(16)26-25(18)21-13-20-17-9-5-6-12-22(17)27-23(20)14-24(21)28-26;21-12-9-10-18-17(11-12)19-15-7-3-1-5-13(15)14-6-2-4-8-16(14)20(19)22-18;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/h5-15H,1-4H3;1-15H;1-14,27H;1-11H;1-15H;1-4H.

What are the key properties of 1-bromo-2-nitrobenzene;17-bromo-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;17-(2-nitrophenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;15-oxa-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene;4,4,5,5-tetramethyl-2-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-1,3,2-dioxaborolane;triphenylphosphane?

1-bromo-2-nitrobenzene;17-bromo-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;17-(2-nitrophenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;15-oxa-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene;4,4,5,5-tetramethyl-2-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-1,3,2-dioxaborolane;triphenylphosphane has a molecular weight of 1968.68 g/mol, XLogP of 34.11, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-2-nitrobenzene;17-bromo-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;17-(2-nitrophenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;15-oxa-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene;4,4,5,5-tetramethyl-2-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-1,3,2-dioxaborolane;triphenylphosphane is sourced from PubChem (CID 159889199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).