9-[3,4-bis(2-methylbutoxy)phenyl]-2,7-dibromo-9-(2,5-dimethylphenyl)fluorene;N-(4-bromophenyl)-4-[4-(N-(4-bromophenyl)-4-tert-butylanilino)phenyl]-N-(4-tert-butylphenyl)aniline;4,4'-dibromo-1,1'-dimethoxy-9,9'-spirobi[fluorene];2-[7'-(1,3,2-dioxaborolan-2-yl)-2,3,6,7-tetrakis(2-methylbutoxy)-9,9'-spirobi[fluorene]-2'-yl]-1,3,2-dioxaborolane

C157H162B2Br6N2O12 — CID 161104018

IUPAC9-[3,4-bis(2-methylbutoxy)phenyl]-2,7-dibromo-9-(2,5-dimethylphenyl)fluorene;N-(4-bromophenyl)-4-[4-(N-(4-bromophenyl)-4-tert-butylanilino)phenyl]-N-(4-tert-butylphenyl)aniline;4,4'-dibromo-1,1'-dimethoxy-9,9'-spirobi[fluorene];2-[7'-(1,3,2-dioxaborolan-2-yl)-2,3,6,7-tetrakis(2-methylbutoxy)-9,9'-spirobi[fluorene]-2'-yl]-1,3,2-dioxaborolane
SMILESCC(C)(C)c1ccc(N(c2ccc(Br)cc2)c2ccc(-c3ccc(N(c4ccc(Br)cc4)c4ccc(C(C)(C)C)cc4)cc3)cc2)cc1.CCC(C)COc1cc2c(cc1OCC(C)CC)C1(c3cc(B4OCCO4)ccc3-c3ccc(B4OCCO4)cc31)c1cc(OCC(C)CC)c(OCC(C)CC)cc1-2.CCC(C)COc1ccc(C2(c3cc(C)ccc3C)c3cc(Br)ccc3-c3ccc(Br)cc32)cc1OCC(C)CC.COc1ccc(Br)c2c1C1(c3ccccc3-2)c2ccccc2-c2c(Br)ccc(OC)c21
InChIInChI=1S/C49H62B2O8.C44H42Br2N2.C37H40Br2O2.C27H18Br2O2/c1-9-31(5)27-52-45-23-39-40-24-46(53-28-32(6)10-2)48(55-30-34(8)12-4)26-44(40)49(43(39)25-47(45)54-29-33(7)11-3)41-21-35(50-56-17-18-57-50)13-15-37(41)38-16-14-36(22-42(38)49)51-58-19-20-59-51;1-43(2,3)33-11-23-39(24-12-33)47(41-27-15-35(45)16-28-41)37-19-7-31(8-20-37)32-9-21-38(22-10-32)48(42-29-17-36(46)18-30-42)40-25-13-34(14-26-40)44(4,5)6;1-7-23(3)21-40-35-16-11-27(18-36(35)41-22-24(4)8-2)37(32-17-25(5)9-10-26(32)6)33-19-28(38)12-14-30(33)31-15-13-29(39)20-34(31)37;1-30-21-13-11-19(28)23-15-7-3-5-9-17(15)27(25(21)23)18-10-6-4-8-16(18)24-20(29)12-14-22(31-2)26(24)27/h13-16,21-26,31-34H,9-12,17-20,27-30H2,1-8H3;7-30H,1-6H3;9-20,23-24H,7-8,21-22H2,1-6H3;3-14H,1-2H3
InChIKeyUIUSFCCHWMICHS-UHFFFAOYSA-N
MW2770.07 g/mol
LogP42.24
Rot. Bonds37

About 9-[3,4-bis(2-methylbutoxy)phenyl]-2,7-dibromo-9-(2,5-dimethylphenyl)fluorene;N-(4-bromophenyl)-4-[4-(N-(4-bromophenyl)-4-tert-butylanilino)phenyl]-N-(4-tert-butylphenyl)aniline;4,4'-dibromo-1,1'-dimethoxy-9,9'-spirobi[fluorene];2-[7'-(1,3,2-dioxaborolan-2-yl)-2,3,6,7-tetrakis(2-methylbutoxy)-9,9'-spirobi[fluorene]-2'-yl]-1,3,2-dioxaborolane

9-[3,4-bis(2-methylbutoxy)phenyl]-2,7-dibromo-9-(2,5-dimethylphenyl)fluorene;N-(4-bromophenyl)-4-[4-(N-(4-bromophenyl)-4-tert-butylanilino)phenyl]-N-(4-tert-butylphenyl)aniline;4,4'-dibromo-1,1'-dimethoxy-9,9'-spirobi[fluorene];2-[7'-(1,3,2-dioxaborolan-2-yl)-2,3,6,7-tetrakis(2-methylbutoxy)-9,9'-spirobi[fluorene]-2'-yl]-1,3,2-dioxaborolane (PubChem CID 161104018) has the molecular formula C157H162B2Br6N2O12 and a molecular weight of 2770.07 g/mol. Its IUPAC name is 9-[3,4-bis(2-methylbutoxy)phenyl]-2,7-dibromo-9-(2,5-dimethylphenyl)fluorene;N-(4-bromophenyl)-4-[4-(N-(4-bromophenyl)-4-tert-butylanilino)phenyl]-N-(4-tert-butylphenyl)aniline;4,4'-dibromo-1,1'-dimethoxy-9,9'-spirobi[fluorene];2-[7'-(1,3,2-dioxaborolan-2-yl)-2,3,6,7-tetrakis(2-methylbutoxy)-9,9'-spirobi[fluorene]-2'-yl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name9-[3,4-bis(2-methylbutoxy)phenyl]-2,7-dibromo-9-(2,5-dimethylphenyl)fluorene;N-(4-bromophenyl)-4-[4-(N-(4-bromophenyl)-4-tert-butylanilino)phenyl]-N-(4-tert-butylphenyl)aniline;4,4'-dibromo-1,1'-dimethoxy-9,9'-spirobi[fluorene];2-[7'-(1,3,2-dioxaborolan-2-yl)-2,3,6,7-tetrakis(2-methylbutoxy)-9,9'-spirobi[fluorene]-2'-yl]-1,3,2-dioxaborolane
PubChem CID161104018
Molecular FormulaC157H162B2Br6N2O12
Molecular Weight2770.07 g/mol
Exact Mass2762.74
IUPAC Name9-[3,4-bis(2-methylbutoxy)phenyl]-2,7-dibromo-9-(2,5-dimethylphenyl)fluorene;N-(4-bromophenyl)-4-[4-(N-(4-bromophenyl)-4-tert-butylanilino)phenyl]-N-(4-tert-butylphenyl)aniline;4,4'-dibromo-1,1'-dimethoxy-9,9'-spirobi[fluorene];2-[7'-(1,3,2-dioxaborolan-2-yl)-2,3,6,7-tetrakis(2-methylbutoxy)-9,9'-spirobi[fluorene]-2'-yl]-1,3,2-dioxaborolane
SMILESCC(C)(C)c1ccc(N(c2ccc(Br)cc2)c2ccc(-c3ccc(N(c4ccc(Br)cc4)c4ccc(C(C)(C)C)cc4)cc3)cc2)cc1.CCC(C)COc1cc2c(cc1OCC(C)CC)C1(c3cc(B4OCCO4)ccc3-c3ccc(B4OCCO4)cc31)c1cc(OCC(C)CC)c(OCC(C)CC)cc1-2.CCC(C)COc1ccc(C2(c3cc(C)ccc3C)c3cc(Br)ccc3-c3ccc(Br)cc32)cc1OCC(C)CC.COc1ccc(Br)c2c1C1(c3ccccc3-2)c2ccccc2-c2c(Br)ccc(OC)c21
InChIInChI=1S/C49H62B2O8.C44H42Br2N2.C37H40Br2O2.C27H18Br2O2/c1-9-31(5)27-52-45-23-39-40-24-46(53-28-32(6)10-2)48(55-30-34(8)12-4)26-44(40)49(43(39)25-47(45)54-29-33(7)11-3)41-21-35(50-56-17-18-57-50)13-15-37(41)38-16-14-36(22-42(38)49)51-58-19-20-59-51;1-43(2,3)33-11-23-39(24-12-33)47(41-27-15-35(45)16-28-41)37-19-7-31(8-20-37)32-9-21-38(22-10-32)48(42-29-17-36(46)18-30-42)40-25-13-34(14-26-40)44(4,5)6;1-7-23(3)21-40-35-16-11-27(18-36(35)41-22-24(4)8-2)37(32-17-25(5)9-10-26(32)6)33-19-28(38)12-14-30(33)31-15-13-29(39)20-34(31)37;1-30-21-13-11-19(28)23-15-7-3-5-9-17(15)27(25(21)23)18-10-6-4-8-16(18)24-20(29)12-14-22(31-2)26(24)27/h13-16,21-26,31-34H,9-12,17-20,27-30H2,1-8H3;7-30H,1-6H3;9-20,23-24H,7-8,21-22H2,1-6H3;3-14H,1-2H3
InChIKeyUIUSFCCHWMICHS-UHFFFAOYSA-N
XLogP42.24
TPSA117.24 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds37
Heavy Atoms179
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002770.07
LogP ≤ 542.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 9-[3,4-bis(2-methylbutoxy)phenyl]-2,7-dibromo-9-(2,5-dimethylphenyl)fluorene;N-(4-bromophenyl)-4-[4-(N-(4-bromophenyl)-4-tert-butylanilino)phenyl]-N-(4-tert-butylphenyl)aniline;4,4'-dibromo-1,1'-dimethoxy-9,9'-spirobi[fluorene];2-[7'-(1,3,2-dioxaborolan-2-yl)-2,3,6,7-tetrakis(2-methylbutoxy)-9,9'-spirobi[fluorene]-2'-yl]-1,3,2-dioxaborolane with MolForge

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Related Compounds

2-[9-[3,4-bis(2-methylbutoxy)phenyl]-9-[9,9-bis(2-methylbutyl)fluoren-2-yl]-7-(1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-1,3,2-dioxaborolane
CID 58711224
2',7'-bis[(E)-2-(4-bromophenyl)ethenyl]-2,3,6,7-tetrakis(2-methylbutoxy)-9,9'-spirobi[fluorene];2',7'-dibromo-2-N,2-N,7-N,7-N-tetraphenyl-9,9'-spirobi[fluorene]-2,7-diamine;2-[7-(1,3,2-dioxaborolan-2-yl)-2',7'-bis(3-methylnonan-3-yl)-9,9'-spirobi[fluorene]-2-yl]-1,3,2-dioxaborolane;2-[7-(1,3,2-dioxaborolan-2-yl)-9,10-dioctylphenanthren-2-yl]-1,3,2-dioxaborolane
CID 159707272
9-[3,4-bis(2-ethylbutoxy)phenyl]-2,7-dibromo-9-(2,5-dimethylphenyl)fluorene
CID 102469919
2-[9-[3,4-bis(2-methylbutoxy)phenyl]-9-(9,9-dihexylfluoren-2-yl)-7-(1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-1,3,2-dioxaborolane
CID 102482421
CID 89263922
CID 89263922
N-[4-[4-[4-[[9-[3,4-bis(2-methylbutoxy)phenyl]-9-[9,9-bis(2-methylbutyl)fluoren-2-yl]-7-methylfluoren-2-yl]methyl]-N-(4-methoxyphenyl)anilino]phenyl]phenyl]-N-(4-methoxyphenyl)-4-methylaniline
CID 58654793
2',7'-dimethyl-2,3,6,7-tetrakis(2-methylbutoxy)-9,9'-spirobi[fluorene]
CID 58544758
9'-bromo-2-tert-butylspiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene];11'-bromo-2-tert-butylspiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene];11'-bromo-17'-methylspiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene];17'-bromo-10'-methylspiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]
CID 158023703
9-(4-tert-butylphenyl)-N-[4-[4-(N-[9-(4-tert-butylphenyl)-9-[4-(4-ethenylphenoxy)phenyl]fluoren-2-yl]anilino)phenyl]phenyl]-9-[4-(4-ethenylphenoxy)phenyl]-N-phenylfluoren-2-amine;9-(2,5-dimethylphenyl)-N-[4-[4-(N-[9-(2,5-dimethylphenyl)-9-[4-(4-ethenylphenoxy)phenyl]fluoren-2-yl]anilino)phenyl]phenyl]-9-[4-(4-ethenylphenoxy)phenyl]-N-phenylfluoren-2-amine;9-[4-(4-ethenylphenoxy)phenyl]-N-[4-[4-(N-[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-methylphenyl)fluoren-2-yl]anilino)phenyl]phenyl]-9-(4-methylphenyl)-N-phenylfluoren-2-amine;9-[4-(4-ethenylphenoxy)phenyl]-N-[4-[4-(N-[9-[4-(4-ethenylphenoxy)phenyl]-9-phenylfluoren-2-yl]anilino)phenyl]phenyl]-N,9-diphenylfluoren-2-amine
CID 160550559
CID 89075733
CID 89075733
N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;2-[2,7-bis(1,3,2-dioxaborolan-2-yl)-9-propylfluoren-9-yl]-N,N-dimethylethanamine;bis(N-(4-butan-2-ylphenyl)-N-[4-[9-[2-(dimethylamino)ethyl]-7-methyl-9-propylfluoren-2-yl]phenyl]-4-methylaniline)
CID 160957148
1-N,4-N-bis(4-bromophenyl)-1-N,4-N-bis(4-butylphenyl)benzene-1,4-diamine;2,6-dibromo-9,10-dinaphthalen-1-ylanthracene;11,25-dibromo-14,14,28,28-tetrakis[4-(butoxymethyl)phenyl]heptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;2-[7-(1,3,2-dioxaborolan-2-yl)-2',7'-bis(3-methylnonan-3-yl)-9,9'-spirobi[fluorene]-2-yl]-1,3,2-dioxaborolane
CID 160642601

Frequently Asked Questions

What is the IUPAC name of 9-[3,4-bis(2-methylbutoxy)phenyl]-2,7-dibromo-9-(2,5-dimethylphenyl)fluorene;N-(4-bromophenyl)-4-[4-(N-(4-bromophenyl)-4-tert-butylanilino)phenyl]-N-(4-tert-butylphenyl)aniline;4,4'-dibromo-1,1'-dimethoxy-9,9'-spirobi[fluorene];2-[7'-(1,3,2-dioxaborolan-2-yl)-2,3,6,7-tetrakis(2-methylbutoxy)-9,9'-spirobi[fluorene]-2'-yl]-1,3,2-dioxaborolane?
The IUPAC name of 9-[3,4-bis(2-methylbutoxy)phenyl]-2,7-dibromo-9-(2,5-dimethylphenyl)fluorene;N-(4-bromophenyl)-4-[4-(N-(4-bromophenyl)-4-tert-butylanilino)phenyl]-N-(4-tert-butylphenyl)aniline;4,4'-dibromo-1,1'-dimethoxy-9,9'-spirobi[fluorene];2-[7'-(1,3,2-dioxaborolan-2-yl)-2,3,6,7-tetrakis(2-methylbutoxy)-9,9'-spirobi[fluorene]-2'-yl]-1,3,2-dioxaborolane (CID 161104018) is 9-[3,4-bis(2-methylbutoxy)phenyl]-2,7-dibromo-9-(2,5-dimethylphenyl)fluorene;N-(4-bromophenyl)-4-[4-(N-(4-bromophenyl)-4-tert-butylanilino)phenyl]-N-(4-tert-butylphenyl)aniline;4,4'-dibromo-1,1'-dimethoxy-9,9'-spirobi[fluorene];2-[7'-(1,3,2-dioxaborolan-2-yl)-2,3,6,7-tetrakis(2-methylbutoxy)-9,9'-spirobi[fluorene]-2'-yl]-1,3,2-dioxaborolane.
What is the SMILES notation for 9-[3,4-bis(2-methylbutoxy)phenyl]-2,7-dibromo-9-(2,5-dimethylphenyl)fluorene;N-(4-bromophenyl)-4-[4-(N-(4-bromophenyl)-4-tert-butylanilino)phenyl]-N-(4-tert-butylphenyl)aniline;4,4'-dibromo-1,1'-dimethoxy-9,9'-spirobi[fluorene];2-[7'-(1,3,2-dioxaborolan-2-yl)-2,3,6,7-tetrakis(2-methylbutoxy)-9,9'-spirobi[fluorene]-2'-yl]-1,3,2-dioxaborolane?
The canonical SMILES for 9-[3,4-bis(2-methylbutoxy)phenyl]-2,7-dibromo-9-(2,5-dimethylphenyl)fluorene;N-(4-bromophenyl)-4-[4-(N-(4-bromophenyl)-4-tert-butylanilino)phenyl]-N-(4-tert-butylphenyl)aniline;4,4'-dibromo-1,1'-dimethoxy-9,9'-spirobi[fluorene];2-[7'-(1,3,2-dioxaborolan-2-yl)-2,3,6,7-tetrakis(2-methylbutoxy)-9,9'-spirobi[fluorene]-2'-yl]-1,3,2-dioxaborolane is CC(C)(C)c1ccc(N(c2ccc(Br)cc2)c2ccc(-c3ccc(N(c4ccc(Br)cc4)c4ccc(C(C)(C)C)cc4)cc3)cc2)cc1.CCC(C)COc1cc2c(cc1OCC(C)CC)C1(c3cc(B4OCCO4)ccc3-c3ccc(B4OCCO4)cc31)c1cc(OCC(C)CC)c(OCC(C)CC)cc1-2.CCC(C)COc1ccc(C2(c3cc(C)ccc3C)c3cc(Br)ccc3-c3ccc(Br)cc32)cc1OCC(C)CC.COc1ccc(Br)c2c1C1(c3ccccc3-2)c2ccccc2-c2c(Br)ccc(OC)c21.
What is the InChIKey of 9-[3,4-bis(2-methylbutoxy)phenyl]-2,7-dibromo-9-(2,5-dimethylphenyl)fluorene;N-(4-bromophenyl)-4-[4-(N-(4-bromophenyl)-4-tert-butylanilino)phenyl]-N-(4-tert-butylphenyl)aniline;4,4'-dibromo-1,1'-dimethoxy-9,9'-spirobi[fluorene];2-[7'-(1,3,2-dioxaborolan-2-yl)-2,3,6,7-tetrakis(2-methylbutoxy)-9,9'-spirobi[fluorene]-2'-yl]-1,3,2-dioxaborolane?
The InChIKey is UIUSFCCHWMICHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H62B2O8.C44H42Br2N2.C37H40Br2O2.C27H18Br2O2/c1-9-31(5)27-52-45-23-39-40-24-46(53-28-32(6)10-2)48(55-30-34(8)12-4)26-44(40)49(43(39)25-47(45)54-29-33(7)11-3)41-21-35(50-56-17-18-57-50)13-15-37(41)38-16-14-36(22-42(38)49)51-58-19-20-59-51;1-43(2,3)33-11-23-39(24-12-33)47(41-27-15-35(45)16-28-41)37-19-7-31(8-20-37)32-9-21-38(22-10-32)48(42-29-17-36(46)18-30-42)40-25-13-34(14-26-40)44(4,5)6;1-7-23(3)21-40-35-16-11-27(18-36(35)41-22-24(4)8-2)37(32-17-25(5)9-10-26(32)6)33-19-28(38)12-14-30(33)31-15-13-29(39)20-34(31)37;1-30-21-13-11-19(28)23-15-7-3-5-9-17(15)27(25(21)23)18-10-6-4-8-16(18)24-20(29)12-14-22(31-2)26(24)27/h13-16,21-26,31-34H,9-12,17-20,27-30H2,1-8H3;7-30H,1-6H3;9-20,23-24H,7-8,21-22H2,1-6H3;3-14H,1-2H3.
What are the key properties of 9-[3,4-bis(2-methylbutoxy)phenyl]-2,7-dibromo-9-(2,5-dimethylphenyl)fluorene;N-(4-bromophenyl)-4-[4-(N-(4-bromophenyl)-4-tert-butylanilino)phenyl]-N-(4-tert-butylphenyl)aniline;4,4'-dibromo-1,1'-dimethoxy-9,9'-spirobi[fluorene];2-[7'-(1,3,2-dioxaborolan-2-yl)-2,3,6,7-tetrakis(2-methylbutoxy)-9,9'-spirobi[fluorene]-2'-yl]-1,3,2-dioxaborolane?
9-[3,4-bis(2-methylbutoxy)phenyl]-2,7-dibromo-9-(2,5-dimethylphenyl)fluorene;N-(4-bromophenyl)-4-[4-(N-(4-bromophenyl)-4-tert-butylanilino)phenyl]-N-(4-tert-butylphenyl)aniline;4,4'-dibromo-1,1'-dimethoxy-9,9'-spirobi[fluorene];2-[7'-(1,3,2-dioxaborolan-2-yl)-2,3,6,7-tetrakis(2-methylbutoxy)-9,9'-spirobi[fluorene]-2'-yl]-1,3,2-dioxaborolane has a molecular weight of 2770.07 g/mol, XLogP of 42.24, 37 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3,4-bis(2-methylbutoxy)phenyl]-2,7-dibromo-9-(2,5-dimethylphenyl)fluorene;N-(4-bromophenyl)-4-[4-(N-(4-bromophenyl)-4-tert-butylanilino)phenyl]-N-(4-tert-butylphenyl)aniline;4,4'-dibromo-1,1'-dimethoxy-9,9'-spirobi[fluorene];2-[7'-(1,3,2-dioxaborolan-2-yl)-2,3,6,7-tetrakis(2-methylbutoxy)-9,9'-spirobi[fluorene]-2'-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 161104018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).