bis(16,16-bis[3-(2-methoxyethoxy)propyl]-3,11-dimethyl-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaene);2-[11-bromo-16,16-bis[3-(2-methoxyethoxy)propyl]-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tert-butyl N-[3-[2-bromo-9-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]propyl]carbamate;tert-butyl N-[3-(2,7,9-trimethylfluoren-9-yl)propyl]carbamate;ethane;3-(2,7,9-trimethylfluoren-9-yl)propan-1-amine

C166H229B2Br2N3O23 — CID 159414855

About bis(16,16-bis[3-(2-methoxyethoxy)propyl]-3,11-dimethyl-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaene);2-[11-bromo-16,16-bis[3-(2-methoxyethoxy)propyl]-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tert-butyl N-[3-[2-bromo-9-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]propyl]carbamate;tert-butyl N-[3-(2,7,9-trimethylfluoren-9-yl)propyl]carbamate;ethane;3-(2,7,9-trimethylfluoren-9-yl)propan-1-amine

bis(16,16-bis[3-(2-methoxyethoxy)propyl]-3,11-dimethyl-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaene);2-[11-bromo-16,16-bis[3-(2-methoxyethoxy)propyl]-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tert-butyl N-[3-[2-bromo-9-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]propyl]carbamate;tert-butyl N-[3-(2,7,9-trimethylfluoren-9-yl)propyl]carbamate;ethane;3-(2,7,9-trimethylfluoren-9-yl)propan-1-amine (PubChem CID 159414855) has the molecular formula C166H229B2Br2N3O23 and a molecular weight of 2816.09 g/mol. Its IUPAC name is bis(16,16-bis[3-(2-methoxyethoxy)propyl]-3,11-dimethyl-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaene);2-[11-bromo-16,16-bis[3-(2-methoxyethoxy)propyl]-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tert-butyl N-[3-[2-bromo-9-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]propyl]carbamate;tert-butyl N-[3-(2,7,9-trimethylfluoren-9-yl)propyl]carbamate;ethane;3-(2,7,9-trimethylfluoren-9-yl)propan-1-amine.

Molecular Properties

• Compound Name: bis(16,16-bis[3-(2-methoxyethoxy)propyl]-3,11-dimethyl-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaene);2-[11-bromo-16,16-bis[3-(2-methoxyethoxy)propyl]-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tert-butyl N-[3-[2-bromo-9-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]propyl]carbamate;tert-butyl N-[3-(2,7,9-trimethylfluoren-9-yl)propyl]carbamate;ethane;3-(2,7,9-trimethylfluoren-9-yl)propan-1-amine
• PubChem CID: 159414855
• Molecular Formula: C166H229B2Br2N3O23
• Molecular Weight: 2816.09 g/mol
• Exact Mass: 2812.54
• IUPAC Name: bis(16,16-bis[3-(2-methoxyethoxy)propyl]-3,11-dimethyl-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaene);2-[11-bromo-16,16-bis[3-(2-methoxyethoxy)propyl]-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tert-butyl N-[3-[2-bromo-9-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]propyl]carbamate;tert-butyl N-[3-(2,7,9-trimethylfluoren-9-yl)propyl]carbamate;ethane;3-(2,7,9-trimethylfluoren-9-yl)propan-1-amine
• SMILES: CC.CC.CC(C)(C)OC(=O)NCCCC1(C)c2cc(Br)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.COCCOCCCC1(CCCOCCOC)c2cc(Br)cc3c2-c2c(cc(B4OC(C)(C)C(C)(C)O4)cc21)COC3.COCCOCCCC1(CCCOCCOC)c2cc(C)cc3c2-c2c(cc(C)cc21)COC3.COCCOCCCC1(CCCOCCOC)c2cc(C)cc3c2-c2c(cc(C)cc21)COC3.Cc1ccc2c(c1)C(C)(CCCN)c1cc(C)ccc1-2.Cc1ccc2c(c1)C(C)(CCCNC(=O)OC(C)(C)C)c1cc(C)ccc1-2
• InChI: InChI=1S/C33H46BBrO7.2C29H40O5.C28H37BBrNO4.C24H31NO2.C19H23N.2C2H6/c1-31(2)32(3,4)42-34(41-31)25-17-23-21-40-22-24-18-26(35)20-28-30(24)29(23)27(19-25)33(28,9-7-11-38-15-13-36-5)10-8-12-39-16-14-37-6;2*1-21-15-23-19-34-20-24-16-22(2)18-26-28(24)27(23)25(17-21)29(26,7-5-9-32-13-11-30-3)8-6-10-33-14-12-31-4;1-25(2,3)33-24(32)31-15-9-14-28(8)22-16-18(29-34-26(4,5)27(6,7)35-29)10-12-20(22)21-13-11-19(30)17-23(21)28;1-16-8-10-18-19-11-9-17(2)15-21(19)24(6,20(18)14-16)12-7-13-25-22(26)27-23(3,4)5;1-13-5-7-15-16-8-6-14(2)12-18(16)19(3,9-4-10-20)17(15)11-13;2*1-2/h17-20H,7-16,21-22H2,1-6H3;2*15-18H,5-14,19-20H2,1-4H3;10-13,16-17H,9,14-15H2,1-8H3,(H,31,32);8-11,14-15H,7,12-13H2,1-6H3,(H,25,26);5-8,11-12H,4,9-10,20H2,1-3H3;2*1-2H3
• InChIKey: LPAOFKQRERMXOX-UHFFFAOYSA-N
• XLogP: 35.52
• TPSA: 278.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 55
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2816.09
LogP ≤ 5	35.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(16,16-bis[3-(2-methoxyethoxy)propyl]-3,11-dimethyl-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaene);2-[11-bromo-16,16-bis[3-(2-methoxyethoxy)propyl]-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tert-butyl N-[3-[2-bromo-9-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]propyl]carbamate;tert-butyl N-[3-(2,7,9-trimethylfluoren-9-yl)propyl]carbamate;ethane;3-(2,7,9-trimethylfluoren-9-yl)propan-1-amine?

The IUPAC name of bis(16,16-bis[3-(2-methoxyethoxy)propyl]-3,11-dimethyl-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaene);2-[11-bromo-16,16-bis[3-(2-methoxyethoxy)propyl]-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tert-butyl N-[3-[2-bromo-9-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]propyl]carbamate;tert-butyl N-[3-(2,7,9-trimethylfluoren-9-yl)propyl]carbamate;ethane;3-(2,7,9-trimethylfluoren-9-yl)propan-1-amine (CID 159414855) is bis(16,16-bis[3-(2-methoxyethoxy)propyl]-3,11-dimethyl-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaene);2-[11-bromo-16,16-bis[3-(2-methoxyethoxy)propyl]-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tert-butyl N-[3-[2-bromo-9-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]propyl]carbamate;tert-butyl N-[3-(2,7,9-trimethylfluoren-9-yl)propyl]carbamate;ethane;3-(2,7,9-trimethylfluoren-9-yl)propan-1-amine.

What is the SMILES notation for bis(16,16-bis[3-(2-methoxyethoxy)propyl]-3,11-dimethyl-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaene);2-[11-bromo-16,16-bis[3-(2-methoxyethoxy)propyl]-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tert-butyl N-[3-[2-bromo-9-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]propyl]carbamate;tert-butyl N-[3-(2,7,9-trimethylfluoren-9-yl)propyl]carbamate;ethane;3-(2,7,9-trimethylfluoren-9-yl)propan-1-amine?

The canonical SMILES for bis(16,16-bis[3-(2-methoxyethoxy)propyl]-3,11-dimethyl-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaene);2-[11-bromo-16,16-bis[3-(2-methoxyethoxy)propyl]-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tert-butyl N-[3-[2-bromo-9-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]propyl]carbamate;tert-butyl N-[3-(2,7,9-trimethylfluoren-9-yl)propyl]carbamate;ethane;3-(2,7,9-trimethylfluoren-9-yl)propan-1-amine is CC.CC.CC(C)(C)OC(=O)NCCCC1(C)c2cc(Br)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.COCCOCCCC1(CCCOCCOC)c2cc(Br)cc3c2-c2c(cc(B4OC(C)(C)C(C)(C)O4)cc21)COC3.COCCOCCCC1(CCCOCCOC)c2cc(C)cc3c2-c2c(cc(C)cc21)COC3.COCCOCCCC1(CCCOCCOC)c2cc(C)cc3c2-c2c(cc(C)cc21)COC3.Cc1ccc2c(c1)C(C)(CCCN)c1cc(C)ccc1-2.Cc1ccc2c(c1)C(C)(CCCNC(=O)OC(C)(C)C)c1cc(C)ccc1-2.

What is the InChIKey of bis(16,16-bis[3-(2-methoxyethoxy)propyl]-3,11-dimethyl-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaene);2-[11-bromo-16,16-bis[3-(2-methoxyethoxy)propyl]-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tert-butyl N-[3-[2-bromo-9-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]propyl]carbamate;tert-butyl N-[3-(2,7,9-trimethylfluoren-9-yl)propyl]carbamate;ethane;3-(2,7,9-trimethylfluoren-9-yl)propan-1-amine?

The InChIKey is LPAOFKQRERMXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46BBrO7.2C29H40O5.C28H37BBrNO4.C24H31NO2.C19H23N.2C2H6/c1-31(2)32(3,4)42-34(41-31)25-17-23-21-40-22-24-18-26(35)20-28-30(24)29(23)27(19-25)33(28,9-7-11-38-15-13-36-5)10-8-12-39-16-14-37-6;2*1-21-15-23-19-34-20-24-16-22(2)18-26-28(24)27(23)25(17-21)29(26,7-5-9-32-13-11-30-3)8-6-10-33-14-12-31-4;1-25(2,3)33-24(32)31-15-9-14-28(8)22-16-18(29-34-26(4,5)27(6,7)35-29)10-12-20(22)21-13-11-19(30)17-23(21)28;1-16-8-10-18-19-11-9-17(2)15-21(19)24(6,20(18)14-16)12-7-13-25-22(26)27-23(3,4)5;1-13-5-7-15-16-8-6-14(2)12-18(16)19(3,9-4-10-20)17(15)11-13;2*1-2/h17-20H,7-16,21-22H2,1-6H3;2*15-18H,5-14,19-20H2,1-4H3;10-13,16-17H,9,14-15H2,1-8H3,(H,31,32);8-11,14-15H,7,12-13H2,1-6H3,(H,25,26);5-8,11-12H,4,9-10,20H2,1-3H3;2*1-2H3.

What are the key properties of bis(16,16-bis[3-(2-methoxyethoxy)propyl]-3,11-dimethyl-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaene);2-[11-bromo-16,16-bis[3-(2-methoxyethoxy)propyl]-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tert-butyl N-[3-[2-bromo-9-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]propyl]carbamate;tert-butyl N-[3-(2,7,9-trimethylfluoren-9-yl)propyl]carbamate;ethane;3-(2,7,9-trimethylfluoren-9-yl)propan-1-amine?

bis(16,16-bis[3-(2-methoxyethoxy)propyl]-3,11-dimethyl-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaene);2-[11-bromo-16,16-bis[3-(2-methoxyethoxy)propyl]-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tert-butyl N-[3-[2-bromo-9-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]propyl]carbamate;tert-butyl N-[3-(2,7,9-trimethylfluoren-9-yl)propyl]carbamate;ethane;3-(2,7,9-trimethylfluoren-9-yl)propan-1-amine has a molecular weight of 2816.09 g/mol, XLogP of 35.52, 55 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for bis(16,16-bis[3-(2-methoxyethoxy)propyl]-3,11-dimethyl-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaene);2-[11-bromo-16,16-bis[3-(2-methoxyethoxy)propyl]-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tert-butyl N-[3-[2-bromo-9-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]propyl]carbamate;tert-butyl N-[3-(2,7,9-trimethylfluoren-9-yl)propyl]carbamate;ethane;3-(2,7,9-trimethylfluoren-9-yl)propan-1-amine is sourced from PubChem (CID 159414855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).