acetic acid;1-[3-[3,5-bis[7-[7-(9,9-dihexylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]phenyl]isoquinoline;1-(3-bromophenyl)isoquinoline;(3-isoquinolin-1-ylphenyl)boronic acid;palladium

C165H157BBrN3O6Pd — CID 157242030

IUPACacetic acid;1-[3-[3,5-bis[7-[7-(9,9-dihexylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]phenyl]isoquinoline;1-(3-bromophenyl)isoquinoline;(3-isoquinolin-1-ylphenyl)boronic acid;palladium
SMILESBrc1cccc(-c2nccc3ccccc23)c1.CC(=O)O.CC(=O)O.CCCCCCC1(CCCCCC)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccc6c(c5)C(C)(C)c5cc(-c7cc(-c8cccc(-c9nccc%10ccccc9%10)c8)cc(-c8ccc9c(c8)C(C)(C)c8cc(-c%10ccc%11c(c%10)C(C)(C)c%10cc(-c%12ccc%13c(c%12)C(CCCCCC)(CCCCCC)c%12ccccc%12-%13)ccc%10-%11)ccc8-9)c7)ccc5-6)ccc3-4)cc21.OB(O)c1cccc(-c2nccc3ccccc23)c1.[Pd]
InChIInChI=1S/C131H127N.C15H12BNO2.C15H10BrN.2C2H4O2.Pd/c1-13-17-21-31-65-130(66-32-22-18-14-2)113-42-29-27-40-101(113)111-62-50-92(82-123(111)130)90-48-58-105-103-54-44-86(74-115(103)126(5,6)119(105)78-90)88-46-56-107-109-60-52-94(80-121(109)128(9,10)117(107)76-88)98-71-97(85-37-35-38-96(70-85)125-100-39-26-25-36-84(100)64-69-132-125)72-99(73-98)95-53-61-110-108-57-47-89(77-118(108)129(11,12)122(110)81-95)87-45-55-104-106-59-49-91(79-120(106)127(7,8)116(104)75-87)93-51-63-112-102-41-28-30-43-114(102)131(124(112)83-93,67-33-23-19-15-3)68-34-24-20-16-4;18-16(19)13-6-3-5-12(10-13)15-14-7-2-1-4-11(14)8-9-17-15;16-13-6-3-5-12(10-13)15-14-7-2-1-4-11(14)8-9-17-15;2*1-2(3)4;/h25-30,35-64,69-83H,13-24,31-34,65-68H2,1-12H3;1-10,18-19H;1-10H;2*1H3,(H,3,4);
InChIKeyITHQSBRXDKNHGS-UHFFFAOYSA-N
MW2475.22 g/mol
LogP43.64
Rot. Bonds31

About acetic acid;1-[3-[3,5-bis[7-[7-(9,9-dihexylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]phenyl]isoquinoline;1-(3-bromophenyl)isoquinoline;(3-isoquinolin-1-ylphenyl)boronic acid;palladium

acetic acid;1-[3-[3,5-bis[7-[7-(9,9-dihexylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]phenyl]isoquinoline;1-(3-bromophenyl)isoquinoline;(3-isoquinolin-1-ylphenyl)boronic acid;palladium (PubChem CID 157242030) has the molecular formula C165H157BBrN3O6Pd and a molecular weight of 2475.22 g/mol. Its IUPAC name is acetic acid;1-[3-[3,5-bis[7-[7-(9,9-dihexylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]phenyl]isoquinoline;1-(3-bromophenyl)isoquinoline;(3-isoquinolin-1-ylphenyl)boronic acid;palladium.

Molecular Properties

Compound Nameacetic acid;1-[3-[3,5-bis[7-[7-(9,9-dihexylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]phenyl]isoquinoline;1-(3-bromophenyl)isoquinoline;(3-isoquinolin-1-ylphenyl)boronic acid;palladium
PubChem CID157242030
Molecular FormulaC165H157BBrN3O6Pd
Molecular Weight2475.22 g/mol
Exact Mass2472.04
IUPAC Nameacetic acid;1-[3-[3,5-bis[7-[7-(9,9-dihexylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]phenyl]isoquinoline;1-(3-bromophenyl)isoquinoline;(3-isoquinolin-1-ylphenyl)boronic acid;palladium
SMILESBrc1cccc(-c2nccc3ccccc23)c1.CC(=O)O.CC(=O)O.CCCCCCC1(CCCCCC)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccc6c(c5)C(C)(C)c5cc(-c7cc(-c8cccc(-c9nccc%10ccccc9%10)c8)cc(-c8ccc9c(c8)C(C)(C)c8cc(-c%10ccc%11c(c%10)C(C)(C)c%10cc(-c%12ccc%13c(c%12)C(CCCCCC)(CCCCCC)c%12ccccc%12-%13)ccc%10-%11)ccc8-9)c7)ccc5-6)ccc3-4)cc21.OB(O)c1cccc(-c2nccc3ccccc23)c1.[Pd]
InChIInChI=1S/C131H127N.C15H12BNO2.C15H10BrN.2C2H4O2.Pd/c1-13-17-21-31-65-130(66-32-22-18-14-2)113-42-29-27-40-101(113)111-62-50-92(82-123(111)130)90-48-58-105-103-54-44-86(74-115(103)126(5,6)119(105)78-90)88-46-56-107-109-60-52-94(80-121(109)128(9,10)117(107)76-88)98-71-97(85-37-35-38-96(70-85)125-100-39-26-25-36-84(100)64-69-132-125)72-99(73-98)95-53-61-110-108-57-47-89(77-118(108)129(11,12)122(110)81-95)87-45-55-104-106-59-49-91(79-120(106)127(7,8)116(104)75-87)93-51-63-112-102-41-28-30-43-114(102)131(124(112)83-93,67-33-23-19-15-3)68-34-24-20-16-4;18-16(19)13-6-3-5-12(10-13)15-14-7-2-1-4-11(14)8-9-17-15;16-13-6-3-5-12(10-13)15-14-7-2-1-4-11(14)8-9-17-15;2*1-2(3)4;/h25-30,35-64,69-83H,13-24,31-34,65-68H2,1-12H3;1-10,18-19H;1-10H;2*1H3,(H,3,4);
InChIKeyITHQSBRXDKNHGS-UHFFFAOYSA-N
XLogP43.64
TPSA153.73 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds31
Heavy Atoms177
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002475.22
LogP ≤ 543.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze acetic acid;1-[3-[3,5-bis[7-[7-(9,9-dihexylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]phenyl]isoquinoline;1-(3-bromophenyl)isoquinoline;(3-isoquinolin-1-ylphenyl)boronic acid;palladium with MolForge

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Related Compounds

Bis((3-bromophenyl)boronic acid);1-(3-bromophenyl)-4-cyclohexylisoquinoline;1-(3-bromophenyl)isoquinoline;1-chloro-4-cyclohexylisoquinoline;1-chloroisoquinoline;4-cyclohexyl-1-[3-[7-[7-[7-(9,9-dihexylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]isoquinoline;1-[3-[7-[7-(9,9-dihexylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]isoquinoline
CID 157200223
1,3-Dibromobenzene;20-[3-(23,23-dimethyl-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)phenyl]-23,23-dimethyl-19-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;23,23-dimethyl-20-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
CID 157265215
2-Bromo-2'-tert-butyl-7'-propan-2-yl-9,9'-spirobi[fluorene];2-[4-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)phenyl]pyridine;palladium;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;tetrakis(triphenylphosphane)
CID 157308470
5-Bromo-2-(2,3,4,5-tetraphenylphenyl)pyridine;(9,9-dihexylfluoren-2-yl)boronic acid;5-(9,9-dihexylfluoren-2-yl)-2-(2,3,4,5-tetraphenylphenyl)pyridine
CID 157309483
4-(4-Anthracen-9-ylbenzene-6-id-1-yl)benzo[f]isoquinoline;8-tert-butyl-4-[4-(9,9'-spirobi[fluorene]-2-yl)benzene-6-id-1-yl]benzo[f]isoquinoline;4-[3-(9,9-dimethylfluoren-4-yl)benzene-6-id-1-yl]benzo[f]isoquinoline;bis(4-hydroxypent-3-en-2-ylideneoxidanium);(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tris(iridium)
CID 157309789
9-Bromo-5,5-dimethylindeno[1,2-b]pyridine;5,5-dimethyl-9-(10-phenylanthracen-9-yl)indeno[1,2-b]pyridine;(10-phenylanthracen-9-yl)boronic acid
CID 157396369
2-Bromo-4-naphthalen-1-ylpyridine;4-naphthalen-1-yl-2-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)pyridine;(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)boronic acid
CID 157406723
3-Bromo-7,12-diphenylacenaphthyleno[2,1-g]isoquinoline;4-bromo-7,12-diphenylacenaphthyleno[1,2-g]isoquinoline;bis(3-naphthalen-1-yl-7,12-diphenylacenaphthyleno[2,1-g]isoquinoline);4,4,5,5-tetramethyl-2-naphthalen-1-yl-1,3,2-dioxaborolane
CID 157680428
2-Bromopyridine;9,9-diphenyl-14-(4-pyridin-2-ylphenyl)-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;9,9-diphenyl-14-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 157931887
7-Bromo-5,5-dimethylindeno[1,2-b]pyridine;5,5-dimethyl-7-(10-phenylanthracen-9-yl)indeno[1,2-b]pyridine;(10-phenylanthracen-9-yl)boronic acid
CID 157947276
2-(4-Bromophenyl)pyridine;2,7-dibromo-9,9-dioctylfluorene;2-[4-[9,9-dioctyl-7-(4-pyridin-2-ylbenzene-5-id-1-yl)fluoren-2-yl]benzene-6-id-1-yl]pyridine;2-[4-[9,9-dioctyl-7-(4-pyridin-2-ylphenyl)fluoren-2-yl]phenyl]pyridine;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;bis(iridium);methane
CID 158325223
2-Bromopyridine;2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)pyridine;2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 158332158

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-[3-[3,5-bis[7-[7-(9,9-dihexylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]phenyl]isoquinoline;1-(3-bromophenyl)isoquinoline;(3-isoquinolin-1-ylphenyl)boronic acid;palladium?
The IUPAC name of acetic acid;1-[3-[3,5-bis[7-[7-(9,9-dihexylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]phenyl]isoquinoline;1-(3-bromophenyl)isoquinoline;(3-isoquinolin-1-ylphenyl)boronic acid;palladium (CID 157242030) is acetic acid;1-[3-[3,5-bis[7-[7-(9,9-dihexylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]phenyl]isoquinoline;1-(3-bromophenyl)isoquinoline;(3-isoquinolin-1-ylphenyl)boronic acid;palladium.
What is the SMILES notation for acetic acid;1-[3-[3,5-bis[7-[7-(9,9-dihexylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]phenyl]isoquinoline;1-(3-bromophenyl)isoquinoline;(3-isoquinolin-1-ylphenyl)boronic acid;palladium?
The canonical SMILES for acetic acid;1-[3-[3,5-bis[7-[7-(9,9-dihexylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]phenyl]isoquinoline;1-(3-bromophenyl)isoquinoline;(3-isoquinolin-1-ylphenyl)boronic acid;palladium is Brc1cccc(-c2nccc3ccccc23)c1.CC(=O)O.CC(=O)O.CCCCCCC1(CCCCCC)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccc6c(c5)C(C)(C)c5cc(-c7cc(-c8cccc(-c9nccc%10ccccc9%10)c8)cc(-c8ccc9c(c8)C(C)(C)c8cc(-c%10ccc%11c(c%10)C(C)(C)c%10cc(-c%12ccc%13c(c%12)C(CCCCCC)(CCCCCC)c%12ccccc%12-%13)ccc%10-%11)ccc8-9)c7)ccc5-6)ccc3-4)cc21.OB(O)c1cccc(-c2nccc3ccccc23)c1.[Pd].
What is the InChIKey of acetic acid;1-[3-[3,5-bis[7-[7-(9,9-dihexylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]phenyl]isoquinoline;1-(3-bromophenyl)isoquinoline;(3-isoquinolin-1-ylphenyl)boronic acid;palladium?
The InChIKey is ITHQSBRXDKNHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C131H127N.C15H12BNO2.C15H10BrN.2C2H4O2.Pd/c1-13-17-21-31-65-130(66-32-22-18-14-2)113-42-29-27-40-101(113)111-62-50-92(82-123(111)130)90-48-58-105-103-54-44-86(74-115(103)126(5,6)119(105)78-90)88-46-56-107-109-60-52-94(80-121(109)128(9,10)117(107)76-88)98-71-97(85-37-35-38-96(70-85)125-100-39-26-25-36-84(100)64-69-132-125)72-99(73-98)95-53-61-110-108-57-47-89(77-118(108)129(11,12)122(110)81-95)87-45-55-104-106-59-49-91(79-120(106)127(7,8)116(104)75-87)93-51-63-112-102-41-28-30-43-114(102)131(124(112)83-93,67-33-23-19-15-3)68-34-24-20-16-4;18-16(19)13-6-3-5-12(10-13)15-14-7-2-1-4-11(14)8-9-17-15;16-13-6-3-5-12(10-13)15-14-7-2-1-4-11(14)8-9-17-15;2*1-2(3)4;/h25-30,35-64,69-83H,13-24,31-34,65-68H2,1-12H3;1-10,18-19H;1-10H;2*1H3,(H,3,4);.
What are the key properties of acetic acid;1-[3-[3,5-bis[7-[7-(9,9-dihexylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]phenyl]isoquinoline;1-(3-bromophenyl)isoquinoline;(3-isoquinolin-1-ylphenyl)boronic acid;palladium?
acetic acid;1-[3-[3,5-bis[7-[7-(9,9-dihexylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]phenyl]isoquinoline;1-(3-bromophenyl)isoquinoline;(3-isoquinolin-1-ylphenyl)boronic acid;palladium has a molecular weight of 2475.22 g/mol, XLogP of 43.64, 31 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-[3-[3,5-bis[7-[7-(9,9-dihexylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]phenyl]isoquinoline;1-(3-bromophenyl)isoquinoline;(3-isoquinolin-1-ylphenyl)boronic acid;palladium is sourced from PubChem (CID 157242030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).