tert-butyl N-[4-(2,7-dibromo-9-methylfluoren-9-yl)butyl]carbamate;tert-butyl N-[4-(2,7,9-trimethylfluoren-9-yl)butyl]carbamate;8,20-dibromo-5,5,14,14,23,23-hexabutyl-7,19-dithiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2(13),3,6(10),8,11,15,17(24),18(22),20-decaene;5,5,14,14,23,23-hexabutyl-8,20-dimethyl-7,19-dithiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2(13),3,6(10),8,11,15,17(24),18(22),20-decaene;2-[5,5,14,14,23,23-hexabutyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,19-dithiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2(13),3,6(10),8,11,15,17(24),18(22),20-decaen-20-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C203H270B2Br4N2O8S6 — CID 159011123

About tert-butyl N-[4-(2,7-dibromo-9-methylfluoren-9-yl)butyl]carbamate;tert-butyl N-[4-(2,7,9-trimethylfluoren-9-yl)butyl]carbamate;8,20-dibromo-5,5,14,14,23,23-hexabutyl-7,19-dithiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2(13),3,6(10),8,11,15,17(24),18(22),20-decaene;5,5,14,14,23,23-hexabutyl-8,20-dimethyl-7,19-dithiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2(13),3,6(10),8,11,15,17(24),18(22),20-decaene;2-[5,5,14,14,23,23-hexabutyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,19-dithiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2(13),3,6(10),8,11,15,17(24),18(22),20-decaen-20-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

tert-butyl N-[4-(2,7-dibromo-9-methylfluoren-9-yl)butyl]carbamate;tert-butyl N-[4-(2,7,9-trimethylfluoren-9-yl)butyl]carbamate;8,20-dibromo-5,5,14,14,23,23-hexabutyl-7,19-dithiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2(13),3,6(10),8,11,15,17(24),18(22),20-decaene;5,5,14,14,23,23-hexabutyl-8,20-dimethyl-7,19-dithiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2(13),3,6(10),8,11,15,17(24),18(22),20-decaene;2-[5,5,14,14,23,23-hexabutyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,19-dithiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2(13),3,6(10),8,11,15,17(24),18(22),20-decaen-20-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 159011123) has the molecular formula C203H270B2Br4N2O8S6 and a molecular weight of 3400.04 g/mol. Its IUPAC name is tert-butyl N-[4-(2,7-dibromo-9-methylfluoren-9-yl)butyl]carbamate;tert-butyl N-[4-(2,7,9-trimethylfluoren-9-yl)butyl]carbamate;8,20-dibromo-5,5,14,14,23,23-hexabutyl-7,19-dithiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2(13),3,6(10),8,11,15,17(24),18(22),20-decaene;5,5,14,14,23,23-hexabutyl-8,20-dimethyl-7,19-dithiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2(13),3,6(10),8,11,15,17(24),18(22),20-decaene;2-[5,5,14,14,23,23-hexabutyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,19-dithiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2(13),3,6(10),8,11,15,17(24),18(22),20-decaen-20-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: tert-butyl N-[4-(2,7-dibromo-9-methylfluoren-9-yl)butyl]carbamate;tert-butyl N-[4-(2,7,9-trimethylfluoren-9-yl)butyl]carbamate;8,20-dibromo-5,5,14,14,23,23-hexabutyl-7,19-dithiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2(13),3,6(10),8,11,15,17(24),18(22),20-decaene;5,5,14,14,23,23-hexabutyl-8,20-dimethyl-7,19-dithiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2(13),3,6(10),8,11,15,17(24),18(22),20-decaene;2-[5,5,14,14,23,23-hexabutyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,19-dithiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2(13),3,6(10),8,11,15,17(24),18(22),20-decaen-20-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 159011123
• Molecular Formula: C203H270B2Br4N2O8S6
• Molecular Weight: 3400.04 g/mol
• Exact Mass: 3393.60
• IUPAC Name: tert-butyl N-[4-(2,7-dibromo-9-methylfluoren-9-yl)butyl]carbamate;tert-butyl N-[4-(2,7,9-trimethylfluoren-9-yl)butyl]carbamate;8,20-dibromo-5,5,14,14,23,23-hexabutyl-7,19-dithiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2(13),3,6(10),8,11,15,17(24),18(22),20-decaene;5,5,14,14,23,23-hexabutyl-8,20-dimethyl-7,19-dithiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2(13),3,6(10),8,11,15,17(24),18(22),20-decaene;2-[5,5,14,14,23,23-hexabutyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,19-dithiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2(13),3,6(10),8,11,15,17(24),18(22),20-decaen-20-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: CC(C)(C)OC(=O)NCCCCC1(C)c2cc(Br)ccc2-c2ccc(Br)cc21.CCCCC1(CCCC)c2cc3c(cc2-c2cc4c(cc21)-c1cc(B2OC(C)(C)C(C)(C)O2)sc1C4(CCCC)CCCC)C(CCCC)(CCCC)c1cc(B2OC(C)(C)C(C)(C)O2)sc1-3.CCCCC1(CCCC)c2cc3c(cc2-c2cc4c(cc21)-c1cc(Br)sc1C4(CCCC)CCCC)C(CCCC)(CCCC)c1cc(Br)sc1-3.CCCCC1(CCCC)c2cc3c(cc2-c2cc4c(cc21)-c1cc(C)sc1C4(CCCC)CCCC)C(CCCC)(CCCC)c1cc(C)sc1-3.Cc1ccc2c(c1)C(C)(CCCCNC(=O)OC(C)(C)C)c1cc(C)ccc1-2
• InChI: InChI=1S/C59H84B2O4S2.C49H66S2.C47H60Br2S2.C25H33NO2.C23H27Br2NO2/c1-15-21-27-57(28-22-16-2)44-35-41-42-37-49(60-62-53(7,8)54(9,10)63-60)67-52(42)59(31-25-19-5,32-26-20-6)46(41)33-39(44)40-34-47-43(36-45(40)57)51-48(58(47,29-23-17-3)30-24-18-4)38-50(66-51)61-64-55(11,12)56(13,14)65-61;1-9-15-21-47(22-16-10-2)40-31-37-38-27-33(7)51-46(38)49(25-19-13-5,26-20-14-6)42(37)29-35(40)36-30-43-39(32-41(36)47)45-44(28-34(8)50-45)48(43,23-17-11-3)24-18-12-4;1-7-13-19-45(20-14-8-2)36-27-33-34-29-41(48)51-44(34)47(23-17-11-5,24-18-12-6)38(33)25-31(36)32-26-39-35(28-37(32)45)43-40(30-42(49)50-43)46(39,21-15-9-3)22-16-10-4;1-17-9-11-19-20-12-10-18(2)16-22(20)25(6,21(19)15-17)13-7-8-14-26-23(27)28-24(3,4)5;1-22(2,3)28-21(27)26-12-6-5-11-23(4)19-13-15(24)7-9-17(19)18-10-8-16(25)14-20(18)23/h33-38H,15-32H2,1-14H3;27-32H,9-26H2,1-8H3;25-30H,7-24H2,1-6H3;9-12,15-16H,7-8,13-14H2,1-6H3,(H,26,27);7-10,13-14H,5-6,11-12H2,1-4H3,(H,26,27)
• InChIKey: JSMPRRBYGFZPKI-UHFFFAOYSA-N
• XLogP: 63.47
• TPSA: 113.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 66
• Heavy Atoms: 225
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3400.04
LogP ≤ 5	63.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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 tert-butyl N-[4-(2,7-dibromo-9-methylfluoren-9-yl)butyl]carbamate;tert-butyl N-[4-(2,7,9-trimethylfluoren-9-yl)butyl]carbamate;8,20-dibromo-5,5,14,14,23,23-hexabutyl-7,19-dithiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2(13),3,6(10),8,11,15,17(24),18(22),20-decaene;5,5,14,14,23,23-hexabutyl-8,20-dimethyl-7,19-dithiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2(13),3,6(10),8,11,15,17(24),18(22),20-decaene;2-[5,5,14,14,23,23-hexabutyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,19-dithiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2(13),3,6(10),8,11,15,17(24),18(22),20-decaen-20-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of tert-butyl N-[4-(2,7-dibromo-9-methylfluoren-9-yl)butyl]carbamate;tert-butyl N-[4-(2,7,9-trimethylfluoren-9-yl)butyl]carbamate;8,20-dibromo-5,5,14,14,23,23-hexabutyl-7,19-dithiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2(13),3,6(10),8,11,15,17(24),18(22),20-decaene;5,5,14,14,23,23-hexabutyl-8,20-dimethyl-7,19-dithiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2(13),3,6(10),8,11,15,17(24),18(22),20-decaene;2-[5,5,14,14,23,23-hexabutyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,19-dithiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2(13),3,6(10),8,11,15,17(24),18(22),20-decaen-20-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 159011123) is tert-butyl N-[4-(2,7-dibromo-9-methylfluoren-9-yl)butyl]carbamate;tert-butyl N-[4-(2,7,9-trimethylfluoren-9-yl)butyl]carbamate;8,20-dibromo-5,5,14,14,23,23-hexabutyl-7,19-dithiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2(13),3,6(10),8,11,15,17(24),18(22),20-decaene;5,5,14,14,23,23-hexabutyl-8,20-dimethyl-7,19-dithiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2(13),3,6(10),8,11,15,17(24),18(22),20-decaene;2-[5,5,14,14,23,23-hexabutyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,19-dithiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2(13),3,6(10),8,11,15,17(24),18(22),20-decaen-20-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for tert-butyl N-[4-(2,7-dibromo-9-methylfluoren-9-yl)butyl]carbamate;tert-butyl N-[4-(2,7,9-trimethylfluoren-9-yl)butyl]carbamate;8,20-dibromo-5,5,14,14,23,23-hexabutyl-7,19-dithiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2(13),3,6(10),8,11,15,17(24),18(22),20-decaene;5,5,14,14,23,23-hexabutyl-8,20-dimethyl-7,19-dithiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2(13),3,6(10),8,11,15,17(24),18(22),20-decaene;2-[5,5,14,14,23,23-hexabutyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,19-dithiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2(13),3,6(10),8,11,15,17(24),18(22),20-decaen-20-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for tert-butyl N-[4-(2,7-dibromo-9-methylfluoren-9-yl)butyl]carbamate;tert-butyl N-[4-(2,7,9-trimethylfluoren-9-yl)butyl]carbamate;8,20-dibromo-5,5,14,14,23,23-hexabutyl-7,19-dithiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2(13),3,6(10),8,11,15,17(24),18(22),20-decaene;5,5,14,14,23,23-hexabutyl-8,20-dimethyl-7,19-dithiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2(13),3,6(10),8,11,15,17(24),18(22),20-decaene;2-[5,5,14,14,23,23-hexabutyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,19-dithiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2(13),3,6(10),8,11,15,17(24),18(22),20-decaen-20-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC(C)(C)OC(=O)NCCCCC1(C)c2cc(Br)ccc2-c2ccc(Br)cc21.CCCCC1(CCCC)c2cc3c(cc2-c2cc4c(cc21)-c1cc(B2OC(C)(C)C(C)(C)O2)sc1C4(CCCC)CCCC)C(CCCC)(CCCC)c1cc(B2OC(C)(C)C(C)(C)O2)sc1-3.CCCCC1(CCCC)c2cc3c(cc2-c2cc4c(cc21)-c1cc(Br)sc1C4(CCCC)CCCC)C(CCCC)(CCCC)c1cc(Br)sc1-3.CCCCC1(CCCC)c2cc3c(cc2-c2cc4c(cc21)-c1cc(C)sc1C4(CCCC)CCCC)C(CCCC)(CCCC)c1cc(C)sc1-3.Cc1ccc2c(c1)C(C)(CCCCNC(=O)OC(C)(C)C)c1cc(C)ccc1-2.

What is the InChIKey of tert-butyl N-[4-(2,7-dibromo-9-methylfluoren-9-yl)butyl]carbamate;tert-butyl N-[4-(2,7,9-trimethylfluoren-9-yl)butyl]carbamate;8,20-dibromo-5,5,14,14,23,23-hexabutyl-7,19-dithiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2(13),3,6(10),8,11,15,17(24),18(22),20-decaene;5,5,14,14,23,23-hexabutyl-8,20-dimethyl-7,19-dithiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2(13),3,6(10),8,11,15,17(24),18(22),20-decaene;2-[5,5,14,14,23,23-hexabutyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,19-dithiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2(13),3,6(10),8,11,15,17(24),18(22),20-decaen-20-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is JSMPRRBYGFZPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H84B2O4S2.C49H66S2.C47H60Br2S2.C25H33NO2.C23H27Br2NO2/c1-15-21-27-57(28-22-16-2)44-35-41-42-37-49(60-62-53(7,8)54(9,10)63-60)67-52(42)59(31-25-19-5,32-26-20-6)46(41)33-39(44)40-34-47-43(36-45(40)57)51-48(58(47,29-23-17-3)30-24-18-4)38-50(66-51)61-64-55(11,12)56(13,14)65-61;1-9-15-21-47(22-16-10-2)40-31-37-38-27-33(7)51-46(38)49(25-19-13-5,26-20-14-6)42(37)29-35(40)36-30-43-39(32-41(36)47)45-44(28-34(8)50-45)48(43,23-17-11-3)24-18-12-4;1-7-13-19-45(20-14-8-2)36-27-33-34-29-41(48)51-44(34)47(23-17-11-5,24-18-12-6)38(33)25-31(36)32-26-39-35(28-37(32)45)43-40(30-42(49)50-43)46(39,21-15-9-3)22-16-10-4;1-17-9-11-19-20-12-10-18(2)16-22(20)25(6,21(19)15-17)13-7-8-14-26-23(27)28-24(3,4)5;1-22(2,3)28-21(27)26-12-6-5-11-23(4)19-13-15(24)7-9-17(19)18-10-8-16(25)14-20(18)23/h33-38H,15-32H2,1-14H3;27-32H,9-26H2,1-8H3;25-30H,7-24H2,1-6H3;9-12,15-16H,7-8,13-14H2,1-6H3,(H,26,27);7-10,13-14H,5-6,11-12H2,1-4H3,(H,26,27).

What are the key properties of tert-butyl N-[4-(2,7-dibromo-9-methylfluoren-9-yl)butyl]carbamate;tert-butyl N-[4-(2,7,9-trimethylfluoren-9-yl)butyl]carbamate;8,20-dibromo-5,5,14,14,23,23-hexabutyl-7,19-dithiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2(13),3,6(10),8,11,15,17(24),18(22),20-decaene;5,5,14,14,23,23-hexabutyl-8,20-dimethyl-7,19-dithiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2(13),3,6(10),8,11,15,17(24),18(22),20-decaene;2-[5,5,14,14,23,23-hexabutyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,19-dithiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2(13),3,6(10),8,11,15,17(24),18(22),20-decaen-20-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

tert-butyl N-[4-(2,7-dibromo-9-methylfluoren-9-yl)butyl]carbamate;tert-butyl N-[4-(2,7,9-trimethylfluoren-9-yl)butyl]carbamate;8,20-dibromo-5,5,14,14,23,23-hexabutyl-7,19-dithiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2(13),3,6(10),8,11,15,17(24),18(22),20-decaene;5,5,14,14,23,23-hexabutyl-8,20-dimethyl-7,19-dithiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2(13),3,6(10),8,11,15,17(24),18(22),20-decaene;2-[5,5,14,14,23,23-hexabutyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,19-dithiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2(13),3,6(10),8,11,15,17(24),18(22),20-decaen-20-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 3400.04 g/mol, XLogP of 63.47, 66 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-(2,7-dibromo-9-methylfluoren-9-yl)butyl]carbamate;tert-butyl N-[4-(2,7,9-trimethylfluoren-9-yl)butyl]carbamate;8,20-dibromo-5,5,14,14,23,23-hexabutyl-7,19-dithiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2(13),3,6(10),8,11,15,17(24),18(22),20-decaene;5,5,14,14,23,23-hexabutyl-8,20-dimethyl-7,19-dithiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2(13),3,6(10),8,11,15,17(24),18(22),20-decaene;2-[5,5,14,14,23,23-hexabutyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,19-dithiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2(13),3,6(10),8,11,15,17(24),18(22),20-decaen-20-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 159011123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).