dimethyl 2,5-bis(9,9-dioctylfluoren-2-yl)benzene-1,4-dicarboxylate;dimethyl 2,5-dibromobenzene-1,4-dicarboxylate;10,27-dimethyl-7,7,24,24-tetraoctyl-17,17,34,34-tetrakis(4-octylphenyl)nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8(13),9,11,14,18,21(33),22,25(30),26,28,31-pentadecaene;2-(9,9-dioctylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C237H321BBr2O10 — CID 162208664

IUPACdimethyl 2,5-bis(9,9-dioctylfluoren-2-yl)benzene-1,4-dicarboxylate;dimethyl 2,5-dibromobenzene-1,4-dicarboxylate;10,27-dimethyl-7,7,24,24-tetraoctyl-17,17,34,34-tetrakis(4-octylphenyl)nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8(13),9,11,14,18,21(33),22,25(30),26,28,31-pentadecaene;2-(9,9-dioctylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3cc(C(=O)OC)c(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4ccccc4-5)cc3C(=O)OC)cc21.CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CCCCCCCCc1ccc(C2(c3ccc(CCCCCCCC)cc3)c3cc4c(cc3-c3cc5c(cc32)-c2cc3c(cc2C5(c2ccc(CCCCCCCC)cc2)c2ccc(CCCCCCCC)cc2)-c2ccc(C)cc2C3(CCCCCCCC)CCCCCCCC)C(CCCCCCCC)(CCCCCCCC)c2cc(C)ccc2-4)cc1.COC(=O)c1cc(Br)c(C(=O)OC)cc1Br
InChIInChI=1S/C124H170.C68H90O4.C35H53BO2.C10H8Br2O4/c1-11-19-27-35-43-51-59-97-65-73-101(74-66-97)123(102-75-67-98(68-76-102)60-52-44-36-28-20-12-2)117-91-107-105-81-63-95(9)87-113(105)121(83-55-47-39-31-23-15-5,84-56-48-40-32-24-16-6)115(107)89-109(117)111-94-120-112(93-119(111)123)110-90-116-108(106-82-64-96(10)88-114(106)122(116,85-57-49-41-33-25-17-7)86-58-50-42-34-26-18-8)92-118(110)124(120,103-77-69-99(70-78-103)61-53-45-37-29-21-13-3)104-79-71-100(72-80-104)62-54-46-38-30-22-14-4;1-7-11-15-19-23-31-43-67(44-32-24-20-16-12-8-2)61-37-29-27-35-53(61)55-41-39-51(47-63(55)67)57-49-60(66(70)72-6)58(50-59(57)65(69)71-5)52-40-42-56-54-36-28-30-38-62(54)68(64(56)48-52,45-33-25-21-17-13-9-3)46-34-26-22-18-14-10-4;1-7-9-11-13-15-19-25-35(26-20-16-14-12-10-8-2)31-22-18-17-21-29(31)30-24-23-28(27-32(30)35)36-37-33(3,4)34(5,6)38-36;1-15-9(13)5-3-8(12)6(4-7(5)11)10(14)16-2/h63-82,87-94H,11-62,83-86H2,1-10H3;27-30,35-42,47-50H,7-26,31-34,43-46H2,1-6H3;17-18,21-24,27H,7-16,19-20,25-26H2,1-6H3;3-4H,1-2H3
InChIKeyZSNUHQDMFCZFLY-UHFFFAOYSA-N
MW3500.78 g/mol
LogP70.84
Rot. Bonds109

About dimethyl 2,5-bis(9,9-dioctylfluoren-2-yl)benzene-1,4-dicarboxylate;dimethyl 2,5-dibromobenzene-1,4-dicarboxylate;10,27-dimethyl-7,7,24,24-tetraoctyl-17,17,34,34-tetrakis(4-octylphenyl)nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8(13),9,11,14,18,21(33),22,25(30),26,28,31-pentadecaene;2-(9,9-dioctylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

dimethyl 2,5-bis(9,9-dioctylfluoren-2-yl)benzene-1,4-dicarboxylate;dimethyl 2,5-dibromobenzene-1,4-dicarboxylate;10,27-dimethyl-7,7,24,24-tetraoctyl-17,17,34,34-tetrakis(4-octylphenyl)nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8(13),9,11,14,18,21(33),22,25(30),26,28,31-pentadecaene;2-(9,9-dioctylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 162208664) has the molecular formula C237H321BBr2O10 and a molecular weight of 3500.78 g/mol. Its IUPAC name is dimethyl 2,5-bis(9,9-dioctylfluoren-2-yl)benzene-1,4-dicarboxylate;dimethyl 2,5-dibromobenzene-1,4-dicarboxylate;10,27-dimethyl-7,7,24,24-tetraoctyl-17,17,34,34-tetrakis(4-octylphenyl)nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8(13),9,11,14,18,21(33),22,25(30),26,28,31-pentadecaene;2-(9,9-dioctylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Namedimethyl 2,5-bis(9,9-dioctylfluoren-2-yl)benzene-1,4-dicarboxylate;dimethyl 2,5-dibromobenzene-1,4-dicarboxylate;10,27-dimethyl-7,7,24,24-tetraoctyl-17,17,34,34-tetrakis(4-octylphenyl)nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8(13),9,11,14,18,21(33),22,25(30),26,28,31-pentadecaene;2-(9,9-dioctylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID162208664
Molecular FormulaC237H321BBr2O10
Molecular Weight3500.78 g/mol
Exact Mass3496.31
IUPAC Namedimethyl 2,5-bis(9,9-dioctylfluoren-2-yl)benzene-1,4-dicarboxylate;dimethyl 2,5-dibromobenzene-1,4-dicarboxylate;10,27-dimethyl-7,7,24,24-tetraoctyl-17,17,34,34-tetrakis(4-octylphenyl)nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8(13),9,11,14,18,21(33),22,25(30),26,28,31-pentadecaene;2-(9,9-dioctylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3cc(C(=O)OC)c(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4ccccc4-5)cc3C(=O)OC)cc21.CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CCCCCCCCc1ccc(C2(c3ccc(CCCCCCCC)cc3)c3cc4c(cc3-c3cc5c(cc32)-c2cc3c(cc2C5(c2ccc(CCCCCCCC)cc2)c2ccc(CCCCCCCC)cc2)-c2ccc(C)cc2C3(CCCCCCCC)CCCCCCCC)C(CCCCCCCC)(CCCCCCCC)c2cc(C)ccc2-4)cc1.COC(=O)c1cc(Br)c(C(=O)OC)cc1Br
InChIInChI=1S/C124H170.C68H90O4.C35H53BO2.C10H8Br2O4/c1-11-19-27-35-43-51-59-97-65-73-101(74-66-97)123(102-75-67-98(68-76-102)60-52-44-36-28-20-12-2)117-91-107-105-81-63-95(9)87-113(105)121(83-55-47-39-31-23-15-5,84-56-48-40-32-24-16-6)115(107)89-109(117)111-94-120-112(93-119(111)123)110-90-116-108(106-82-64-96(10)88-114(106)122(116,85-57-49-41-33-25-17-7)86-58-50-42-34-26-18-8)92-118(110)124(120,103-77-69-99(70-78-103)61-53-45-37-29-21-13-3)104-79-71-100(72-80-104)62-54-46-38-30-22-14-4;1-7-11-15-19-23-31-43-67(44-32-24-20-16-12-8-2)61-37-29-27-35-53(61)55-41-39-51(47-63(55)67)57-49-60(66(70)72-6)58(50-59(57)65(69)71-5)52-40-42-56-54-36-28-30-38-62(54)68(64(56)48-52,45-33-25-21-17-13-9-3)46-34-26-22-18-14-10-4;1-7-9-11-13-15-19-25-35(26-20-16-14-12-10-8-2)31-22-18-17-21-29(31)30-24-23-28(27-32(30)35)36-37-33(3,4)34(5,6)38-36;1-15-9(13)5-3-8(12)6(4-7(5)11)10(14)16-2/h63-82,87-94H,11-62,83-86H2,1-10H3;27-30,35-42,47-50H,7-26,31-34,43-46H2,1-6H3;17-18,21-24,27H,7-16,19-20,25-26H2,1-6H3;3-4H,1-2H3
InChIKeyZSNUHQDMFCZFLY-UHFFFAOYSA-N
XLogP70.84
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds109
Heavy Atoms250
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003500.78
LogP ≤ 570.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze dimethyl 2,5-bis(9,9-dioctylfluoren-2-yl)benzene-1,4-dicarboxylate;dimethyl 2,5-dibromobenzene-1,4-dicarboxylate;10,27-dimethyl-7,7,24,24-tetraoctyl-17,17,34,34-tetrakis(4-octylphenyl)nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8(13),9,11,14,18,21(33),22,25(30),26,28,31-pentadecaene;2-(9,9-dioctylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane with MolForge

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Related Compounds

12,12-dioctyl-6,6-bis(4-octylphenyl)indeno[1,2-b]fluorene;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane
CID 159237294
methyl 2-(9,9-dibutyl-6-methylfluoren-2-yl)benzoate
CID 90856724
1,4-dibromo-2,5-dihexylbenzene;2-(2,5-dihexyl-4-methylphenyl)-7-methyl-9,9-dioctylfluorene;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 160812162
2,8-dimethyl-12,12-dioctyl-6,6-bis(4-octylphenyl)indeno[1,2-b]fluorene;1-N,1-N,4-N,4-N-tetrakis(4-methylphenyl)benzene-1,4-diamine
CID 91342827
2-bromo-9-(4-hexylphenyl)-9-(4-prop-1-ynylphenyl)fluorene;2,7-dibromo-9-(4-hexylphenyl)-9-(4-prop-1-ynylphenyl)fluorene;2-[9-(4-hexylphenyl)-9-(4-prop-1-ynylphenyl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;molecular hydrogen
CID 161190973
2-[9,9-bis(4-hexylphenyl)-7-methylfluoren-2-yl]-9,9-bis(3-hexylphenyl)-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluorene
CID 140591814
N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;2-[4-[12,12-dioctyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indeno[1,2-b]fluoren-6-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[6,6,12,12-tetraoctyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[1,2-b]fluoren-8-yl]-1,3,2-dioxaborolane
CID 157150086
12,12-bis[4-(3-ethoxypropyl)phenyl]-3-methyl-6,6-dioctylindeno[1,2-b]fluorene
CID 91152165
CID 123510218
CID 123510218
9,9-bis(3-hexylphenyl)-2,7-dimethylfluorene;9,9-bis(4-hexylphenyl)-2,7-dimethylfluorene;2,7-dimethyl-9,9-dioctylfluorene
CID 158736272
ethyl 2-(9,9-dioctylfluoren-2-yl)benzoate
CID 67476761
2-(9,9-dihexylfluoren-2-yl)-7-(9,9-dihexyl-7-methylfluoren-2-yl)-9,9-dihexylfluorene
CID 59512955

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,5-bis(9,9-dioctylfluoren-2-yl)benzene-1,4-dicarboxylate;dimethyl 2,5-dibromobenzene-1,4-dicarboxylate;10,27-dimethyl-7,7,24,24-tetraoctyl-17,17,34,34-tetrakis(4-octylphenyl)nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8(13),9,11,14,18,21(33),22,25(30),26,28,31-pentadecaene;2-(9,9-dioctylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of dimethyl 2,5-bis(9,9-dioctylfluoren-2-yl)benzene-1,4-dicarboxylate;dimethyl 2,5-dibromobenzene-1,4-dicarboxylate;10,27-dimethyl-7,7,24,24-tetraoctyl-17,17,34,34-tetrakis(4-octylphenyl)nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8(13),9,11,14,18,21(33),22,25(30),26,28,31-pentadecaene;2-(9,9-dioctylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 162208664) is dimethyl 2,5-bis(9,9-dioctylfluoren-2-yl)benzene-1,4-dicarboxylate;dimethyl 2,5-dibromobenzene-1,4-dicarboxylate;10,27-dimethyl-7,7,24,24-tetraoctyl-17,17,34,34-tetrakis(4-octylphenyl)nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8(13),9,11,14,18,21(33),22,25(30),26,28,31-pentadecaene;2-(9,9-dioctylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for dimethyl 2,5-bis(9,9-dioctylfluoren-2-yl)benzene-1,4-dicarboxylate;dimethyl 2,5-dibromobenzene-1,4-dicarboxylate;10,27-dimethyl-7,7,24,24-tetraoctyl-17,17,34,34-tetrakis(4-octylphenyl)nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8(13),9,11,14,18,21(33),22,25(30),26,28,31-pentadecaene;2-(9,9-dioctylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for dimethyl 2,5-bis(9,9-dioctylfluoren-2-yl)benzene-1,4-dicarboxylate;dimethyl 2,5-dibromobenzene-1,4-dicarboxylate;10,27-dimethyl-7,7,24,24-tetraoctyl-17,17,34,34-tetrakis(4-octylphenyl)nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8(13),9,11,14,18,21(33),22,25(30),26,28,31-pentadecaene;2-(9,9-dioctylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3cc(C(=O)OC)c(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4ccccc4-5)cc3C(=O)OC)cc21.CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CCCCCCCCc1ccc(C2(c3ccc(CCCCCCCC)cc3)c3cc4c(cc3-c3cc5c(cc32)-c2cc3c(cc2C5(c2ccc(CCCCCCCC)cc2)c2ccc(CCCCCCCC)cc2)-c2ccc(C)cc2C3(CCCCCCCC)CCCCCCCC)C(CCCCCCCC)(CCCCCCCC)c2cc(C)ccc2-4)cc1.COC(=O)c1cc(Br)c(C(=O)OC)cc1Br.
What is the InChIKey of dimethyl 2,5-bis(9,9-dioctylfluoren-2-yl)benzene-1,4-dicarboxylate;dimethyl 2,5-dibromobenzene-1,4-dicarboxylate;10,27-dimethyl-7,7,24,24-tetraoctyl-17,17,34,34-tetrakis(4-octylphenyl)nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8(13),9,11,14,18,21(33),22,25(30),26,28,31-pentadecaene;2-(9,9-dioctylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is ZSNUHQDMFCZFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C124H170.C68H90O4.C35H53BO2.C10H8Br2O4/c1-11-19-27-35-43-51-59-97-65-73-101(74-66-97)123(102-75-67-98(68-76-102)60-52-44-36-28-20-12-2)117-91-107-105-81-63-95(9)87-113(105)121(83-55-47-39-31-23-15-5,84-56-48-40-32-24-16-6)115(107)89-109(117)111-94-120-112(93-119(111)123)110-90-116-108(106-82-64-96(10)88-114(106)122(116,85-57-49-41-33-25-17-7)86-58-50-42-34-26-18-8)92-118(110)124(120,103-77-69-99(70-78-103)61-53-45-37-29-21-13-3)104-79-71-100(72-80-104)62-54-46-38-30-22-14-4;1-7-11-15-19-23-31-43-67(44-32-24-20-16-12-8-2)61-37-29-27-35-53(61)55-41-39-51(47-63(55)67)57-49-60(66(70)72-6)58(50-59(57)65(69)71-5)52-40-42-56-54-36-28-30-38-62(54)68(64(56)48-52,45-33-25-21-17-13-9-3)46-34-26-22-18-14-10-4;1-7-9-11-13-15-19-25-35(26-20-16-14-12-10-8-2)31-22-18-17-21-29(31)30-24-23-28(27-32(30)35)36-37-33(3,4)34(5,6)38-36;1-15-9(13)5-3-8(12)6(4-7(5)11)10(14)16-2/h63-82,87-94H,11-62,83-86H2,1-10H3;27-30,35-42,47-50H,7-26,31-34,43-46H2,1-6H3;17-18,21-24,27H,7-16,19-20,25-26H2,1-6H3;3-4H,1-2H3.
What are the key properties of dimethyl 2,5-bis(9,9-dioctylfluoren-2-yl)benzene-1,4-dicarboxylate;dimethyl 2,5-dibromobenzene-1,4-dicarboxylate;10,27-dimethyl-7,7,24,24-tetraoctyl-17,17,34,34-tetrakis(4-octylphenyl)nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8(13),9,11,14,18,21(33),22,25(30),26,28,31-pentadecaene;2-(9,9-dioctylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
dimethyl 2,5-bis(9,9-dioctylfluoren-2-yl)benzene-1,4-dicarboxylate;dimethyl 2,5-dibromobenzene-1,4-dicarboxylate;10,27-dimethyl-7,7,24,24-tetraoctyl-17,17,34,34-tetrakis(4-octylphenyl)nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8(13),9,11,14,18,21(33),22,25(30),26,28,31-pentadecaene;2-(9,9-dioctylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 3500.78 g/mol, XLogP of 70.84, 109 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,5-bis(9,9-dioctylfluoren-2-yl)benzene-1,4-dicarboxylate;dimethyl 2,5-dibromobenzene-1,4-dicarboxylate;10,27-dimethyl-7,7,24,24-tetraoctyl-17,17,34,34-tetrakis(4-octylphenyl)nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8(13),9,11,14,18,21(33),22,25(30),26,28,31-pentadecaene;2-(9,9-dioctylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 162208664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).