4-butyl-N,N-bis[4-[7-[4-[(3-ethyloxetan-3-yl)methoxymethyl]phenyl]-9,9-dioctylfluoren-2-yl]phenyl]aniline;[cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C149H150BF20NO4 — CID 162236967

IUPAC4-butyl-N,N-bis[4-[7-[4-[(3-ethyloxetan-3-yl)methoxymethyl]phenyl]-9,9-dioctylfluoren-2-yl]phenyl]aniline;[cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESC1=C[CH+]C(=C(c2ccccc2)c2ccccc2)C=C1.CCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(COCC4(CC)COC4)cc3)ccc2-c2ccc(-c3ccc(N(c4ccc(CCCC)cc4)c4ccc(-c5ccc6c(c5)C(CCCCCCCC)(CCCCCCCC)c5cc(-c7ccc(COCC8(CC)COC8)cc7)ccc5-6)cc4)cc3)cc21.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C106H135NO4.C24BF20.C19H15/c1-8-15-20-24-28-32-65-105(66-33-29-25-21-16-9-2)99-69-88(84-43-37-82(38-44-84)73-108-75-103(13-6)77-110-78-103)51-61-95(99)97-63-53-90(71-101(97)105)86-47-57-93(58-48-86)107(92-55-41-81(42-56-92)36-19-12-5)94-59-49-87(50-60-94)91-54-64-98-96-62-52-89(85-45-39-83(40-46-85)74-109-76-104(14-7)79-111-80-104)70-100(96)106(102(98)72-91,67-34-30-26-22-17-10-3)68-35-31-27-23-18-11-4;26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h37-64,69-72H,8-36,65-68,73-80H2,1-7H3;;1-15H/q;-1;+1
InChIKeyZWEMZSHQASECAE-UHFFFAOYSA-N
MW2409.61 g/mol
LogP41.25
Rot. Bonds54

About 4-butyl-N,N-bis[4-[7-[4-[(3-ethyloxetan-3-yl)methoxymethyl]phenyl]-9,9-dioctylfluoren-2-yl]phenyl]aniline;[cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

4-butyl-N,N-bis[4-[7-[4-[(3-ethyloxetan-3-yl)methoxymethyl]phenyl]-9,9-dioctylfluoren-2-yl]phenyl]aniline;[cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 162236967) has the molecular formula C149H150BF20NO4 and a molecular weight of 2409.61 g/mol. Its IUPAC name is 4-butyl-N,N-bis[4-[7-[4-[(3-ethyloxetan-3-yl)methoxymethyl]phenyl]-9,9-dioctylfluoren-2-yl]phenyl]aniline;[cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Name4-butyl-N,N-bis[4-[7-[4-[(3-ethyloxetan-3-yl)methoxymethyl]phenyl]-9,9-dioctylfluoren-2-yl]phenyl]aniline;[cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID162236967
Molecular FormulaC149H150BF20NO4
Molecular Weight2409.61 g/mol
Exact Mass2408.13
IUPAC Name4-butyl-N,N-bis[4-[7-[4-[(3-ethyloxetan-3-yl)methoxymethyl]phenyl]-9,9-dioctylfluoren-2-yl]phenyl]aniline;[cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESC1=C[CH+]C(=C(c2ccccc2)c2ccccc2)C=C1.CCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(COCC4(CC)COC4)cc3)ccc2-c2ccc(-c3ccc(N(c4ccc(CCCC)cc4)c4ccc(-c5ccc6c(c5)C(CCCCCCCC)(CCCCCCCC)c5cc(-c7ccc(COCC8(CC)COC8)cc7)ccc5-6)cc4)cc3)cc21.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C106H135NO4.C24BF20.C19H15/c1-8-15-20-24-28-32-65-105(66-33-29-25-21-16-9-2)99-69-88(84-43-37-82(38-44-84)73-108-75-103(13-6)77-110-78-103)51-61-95(99)97-63-53-90(71-101(97)105)86-47-57-93(58-48-86)107(92-55-41-81(42-56-92)36-19-12-5)94-59-49-87(50-60-94)91-54-64-98-96-62-52-89(85-45-39-83(40-46-85)74-109-76-104(14-7)79-111-80-104)70-100(96)106(102(98)72-91,67-34-30-26-22-17-10-3)68-35-31-27-23-18-11-4;26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h37-64,69-72H,8-36,65-68,73-80H2,1-7H3;;1-15H/q;-1;+1
InChIKeyZWEMZSHQASECAE-UHFFFAOYSA-N
XLogP41.25
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds54
Heavy Atoms175
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002409.61
LogP ≤ 541.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-butyl-N,N-bis[4-[7-[4-[(3-ethyloxetan-3-yl)methoxymethyl]phenyl]-9,9-dioctylfluoren-2-yl]phenyl]aniline;[cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide with MolForge

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Related Compounds

4-N,4-N-bis[4-(N-[4-[(3-ethyloxetan-3-yl)methoxymethyl]phenyl]anilino)phenyl]-1-N,1-N-diphenylbenzene-1,4-diamine
CID 59372141
4-[8-[(3-ethyloxetan-3-yl)methoxy]octyl]-N-[4-[4-(N-[4-[8-[(3-ethyloxetan-3-yl)methoxy]octyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 135194461
9,9-dioctyl-2-N,7-N-diphenyl-2-N,7-N-bis[4-[4-[4-(3-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]anilino]phenyl]phenyl]fluorene-2,7-diamine
CID 59566452
3-[4-[7-[4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-(9,9-dioctylfluoren-2-yl)anilino]anilino]phenyl]-9,9-dioctylfluoren-2-yl]-N-[4-[N-(3-carboxyphenyl)-4-(9,9-dioctylfluoren-2-yl)anilino]phenyl]anilino]benzoic acid
CID 101050467
N-[4-[9,9-dihexyl-7-[4-(N-(4-methylphenyl)anilino)phenyl]fluoren-2-yl]phenyl]-4-methyl-N-phenylaniline
CID 58251082
9,9-didodecyl-2,7-diphenylfluorene
CID 139911375
N-[4-[[4-[bis[7-(4-butylphenyl)-9,9-diethylfluoren-2-yl]amino]phenyl]-diphenylmethyl]phenyl]-7-(4-butylphenyl)-N-[7-(4-butylphenyl)-9,9-diethylfluoren-2-yl]-9,9-diethylfluoren-2-amine
CID 146475203
4-[2-(3-ethyloxetan-3-yl)ethoxymethyl]-N-[4-[4-(N-[4-[2-(3-ethyloxetan-3-yl)ethoxymethyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 126624960
9,9-dioctyl-2-(4-phenylphenyl)fluorene
CID 101073015
1-N,4-N-bis(4-butylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;2,7-dimethyl-9,9-dioctylfluorene
CID 90971481
4-butyl-N-[4-[4-(4-butyl-N-[4-(3-methylpentan-3-yl)phenyl]anilino)phenyl]phenyl]-N-[4-[7-(3-methylpentan-3-yl)-9,9-dioctylfluoren-2-yl]phenyl]aniline
CID 89206030
N-[4-[4-[N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]anilino]phenyl]phenyl]-9,9-dihexyl-N-phenylfluoren-2-amine
CID 58389511

Frequently Asked Questions

What is the IUPAC name of 4-butyl-N,N-bis[4-[7-[4-[(3-ethyloxetan-3-yl)methoxymethyl]phenyl]-9,9-dioctylfluoren-2-yl]phenyl]aniline;[cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of 4-butyl-N,N-bis[4-[7-[4-[(3-ethyloxetan-3-yl)methoxymethyl]phenyl]-9,9-dioctylfluoren-2-yl]phenyl]aniline;[cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 162236967) is 4-butyl-N,N-bis[4-[7-[4-[(3-ethyloxetan-3-yl)methoxymethyl]phenyl]-9,9-dioctylfluoren-2-yl]phenyl]aniline;[cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for 4-butyl-N,N-bis[4-[7-[4-[(3-ethyloxetan-3-yl)methoxymethyl]phenyl]-9,9-dioctylfluoren-2-yl]phenyl]aniline;[cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for 4-butyl-N,N-bis[4-[7-[4-[(3-ethyloxetan-3-yl)methoxymethyl]phenyl]-9,9-dioctylfluoren-2-yl]phenyl]aniline;[cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is C1=C[CH+]C(=C(c2ccccc2)c2ccccc2)C=C1.CCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(COCC4(CC)COC4)cc3)ccc2-c2ccc(-c3ccc(N(c4ccc(CCCC)cc4)c4ccc(-c5ccc6c(c5)C(CCCCCCCC)(CCCCCCCC)c5cc(-c7ccc(COCC8(CC)COC8)cc7)ccc5-6)cc4)cc3)cc21.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.
What is the InChIKey of 4-butyl-N,N-bis[4-[7-[4-[(3-ethyloxetan-3-yl)methoxymethyl]phenyl]-9,9-dioctylfluoren-2-yl]phenyl]aniline;[cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is ZWEMZSHQASECAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H135NO4.C24BF20.C19H15/c1-8-15-20-24-28-32-65-105(66-33-29-25-21-16-9-2)99-69-88(84-43-37-82(38-44-84)73-108-75-103(13-6)77-110-78-103)51-61-95(99)97-63-53-90(71-101(97)105)86-47-57-93(58-48-86)107(92-55-41-81(42-56-92)36-19-12-5)94-59-49-87(50-60-94)91-54-64-98-96-62-52-89(85-45-39-83(40-46-85)74-109-76-104(14-7)79-111-80-104)70-100(96)106(102(98)72-91,67-34-30-26-22-17-10-3)68-35-31-27-23-18-11-4;26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h37-64,69-72H,8-36,65-68,73-80H2,1-7H3;;1-15H/q;-1;+1.
What are the key properties of 4-butyl-N,N-bis[4-[7-[4-[(3-ethyloxetan-3-yl)methoxymethyl]phenyl]-9,9-dioctylfluoren-2-yl]phenyl]aniline;[cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
4-butyl-N,N-bis[4-[7-[4-[(3-ethyloxetan-3-yl)methoxymethyl]phenyl]-9,9-dioctylfluoren-2-yl]phenyl]aniline;[cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 2409.61 g/mol, XLogP of 41.25, 54 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N,N-bis[4-[7-[4-[(3-ethyloxetan-3-yl)methoxymethyl]phenyl]-9,9-dioctylfluoren-2-yl]phenyl]aniline;[cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 162236967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).