[4-(1-iodoethyl)benzenecarboximidoyl] 2,5-bis[9,9-bis[2-(2-methoxyethoxy)ethyl]fluoren-2-yl]benzenecarboximidate

C62H71IN2O9 — CID 142961500

IUPAC[4-(1-iodoethyl)benzenecarboximidoyl] 2,5-bis[9,9-bis[2-(2-methoxyethoxy)ethyl]fluoren-2-yl]benzenecarboximidate
SMILES[H]/N=C(\O/C(=N/[H])c1ccc(C(C)I)cc1)c1cc(-c2ccc3c(c2)C(CCOCCOC)(CCOCCOC)c2ccccc2-3)ccc1-c1ccc2c(c1)C(CCOCCOC)(CCOCCOC)c1ccccc1-2
InChIInChI=1S/C62H71IN2O9/c1-43(63)44-14-16-45(17-15-44)59(64)74-60(65)54-40-46(47-19-22-52-50-10-6-8-12-55(50)61(57(52)41-47,24-28-70-36-32-66-2)25-29-71-37-33-67-3)18-21-49(54)48-20-23-53-51-11-7-9-13-56(51)62(58(53)42-48,26-30-72-38-34-68-4)27-31-73-39-35-69-5/h6-23,40-43,64-65H,24-39H2,1-5H3/b64-59+,65-60-
InChIKeyQZPHVRJGRDUAIK-HDSXGDJJSA-N
MW1115.16 g/mol
LogP12.63
Rot. Bonds29

About [4-(1-iodoethyl)benzenecarboximidoyl] 2,5-bis[9,9-bis[2-(2-methoxyethoxy)ethyl]fluoren-2-yl]benzenecarboximidate

[4-(1-iodoethyl)benzenecarboximidoyl] 2,5-bis[9,9-bis[2-(2-methoxyethoxy)ethyl]fluoren-2-yl]benzenecarboximidate (PubChem CID 142961500) has the molecular formula C62H71IN2O9 and a molecular weight of 1115.16 g/mol. Its IUPAC name is [4-(1-iodoethyl)benzenecarboximidoyl] 2,5-bis[9,9-bis[2-(2-methoxyethoxy)ethyl]fluoren-2-yl]benzenecarboximidate.

Molecular Properties

Compound Name[4-(1-iodoethyl)benzenecarboximidoyl] 2,5-bis[9,9-bis[2-(2-methoxyethoxy)ethyl]fluoren-2-yl]benzenecarboximidate
PubChem CID142961500
Molecular FormulaC62H71IN2O9
Molecular Weight1115.16 g/mol
Exact Mass1114.42
IUPAC Name[4-(1-iodoethyl)benzenecarboximidoyl] 2,5-bis[9,9-bis[2-(2-methoxyethoxy)ethyl]fluoren-2-yl]benzenecarboximidate
SMILES[H]/N=C(\O/C(=N/[H])c1ccc(C(C)I)cc1)c1cc(-c2ccc3c(c2)C(CCOCCOC)(CCOCCOC)c2ccccc2-3)ccc1-c1ccc2c(c1)C(CCOCCOC)(CCOCCOC)c1ccccc1-2
InChIInChI=1S/C62H71IN2O9/c1-43(63)44-14-16-45(17-15-44)59(64)74-60(65)54-40-46(47-19-22-52-50-10-6-8-12-55(50)61(57(52)41-47,24-28-70-36-32-66-2)25-29-71-37-33-67-3)18-21-49(54)48-20-23-53-51-11-7-9-13-56(51)62(58(53)42-48,26-30-72-38-34-68-4)27-31-73-39-35-69-5/h6-23,40-43,64-65H,24-39H2,1-5H3/b64-59+,65-60-
InChIKeyQZPHVRJGRDUAIK-HDSXGDJJSA-N
XLogP12.63
TPSA130.77 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds29
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001115.16
LogP ≤ 512.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

6,11-bis[9,9-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]fluoren-2-yl]tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene
CID 102358965
[7-[7-[7-(hydroxymethyl)-9,9-bis[2-(2-methoxyethoxy)ethyl]fluoren-2-yl]-9,9-bis[2-(2-methoxyethoxy)ethyl]fluoren-2-yl]-9,9-bis[2-(2-methoxyethoxy)ethyl]fluoren-2-yl]methanol
CID 89030603
9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2-methyl-9-(2-propoxyethyl)fluorene
CID 142549933
9,9-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2-N,2-N,7-N,7-N-tetrakis(4-methylphenyl)fluorene-2,7-diamine
CID 134222945
2,7-bis(9,9-dipropylfluoren-2-yl)-9,9-dipropylfluorene
CID 86174244
[7-borono-9,9-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]fluoren-2-yl]boronic acid;ethane
CID 145347180
N-[9,9-bis[2-(2-methoxyethoxy)ethyl]fluoren-2-yl]-9,9-bis[2-(2-methoxyethoxy)ethyl]-N-[4-(9-naphthalen-1-ylcarbazol-3-yl)-3-phenylphenyl]fluoren-2-amine
CID 177287502
benzenecarboximidoyl 2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)benzenecarboximidate
CID 138573508
9,9-bis(2-phenylmethoxyethyl)fluorene-2-carboxylic acid
CID 86067047
9,9-bis(2-methoxyethoxymethyl)fluorene
CID 22561477
5-[2-[9,9-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-7-methylfluoren-2-yl]-9-(6,6-dimethylheptyl)-7-methylfluoren-9-yl]pentyl-trimethylazanium;5-[2-[9,9-bis[2-(2-methoxyethoxy)ethyl]-7-methylfluoren-2-yl]-9-(6,6-dimethylheptyl)-7-methylfluoren-9-yl]pentyl-trimethylazanium;dibromide
CID 158104213
benzenecarboximidoyl 4-[2-[2-[4-(N-[4-(9,9-diphenylfluoren-2-yl)phenyl]anilino)phenyl]phenyl]phenyl]benzenecarboximidate
CID 143952644

Frequently Asked Questions

What is the IUPAC name of [4-(1-iodoethyl)benzenecarboximidoyl] 2,5-bis[9,9-bis[2-(2-methoxyethoxy)ethyl]fluoren-2-yl]benzenecarboximidate?
The IUPAC name of [4-(1-iodoethyl)benzenecarboximidoyl] 2,5-bis[9,9-bis[2-(2-methoxyethoxy)ethyl]fluoren-2-yl]benzenecarboximidate (CID 142961500) is [4-(1-iodoethyl)benzenecarboximidoyl] 2,5-bis[9,9-bis[2-(2-methoxyethoxy)ethyl]fluoren-2-yl]benzenecarboximidate.
What is the SMILES notation for [4-(1-iodoethyl)benzenecarboximidoyl] 2,5-bis[9,9-bis[2-(2-methoxyethoxy)ethyl]fluoren-2-yl]benzenecarboximidate?
The canonical SMILES for [4-(1-iodoethyl)benzenecarboximidoyl] 2,5-bis[9,9-bis[2-(2-methoxyethoxy)ethyl]fluoren-2-yl]benzenecarboximidate is [H]/N=C(\O/C(=N/[H])c1ccc(C(C)I)cc1)c1cc(-c2ccc3c(c2)C(CCOCCOC)(CCOCCOC)c2ccccc2-3)ccc1-c1ccc2c(c1)C(CCOCCOC)(CCOCCOC)c1ccccc1-2.
What is the InChIKey of [4-(1-iodoethyl)benzenecarboximidoyl] 2,5-bis[9,9-bis[2-(2-methoxyethoxy)ethyl]fluoren-2-yl]benzenecarboximidate?
The InChIKey is QZPHVRJGRDUAIK-HDSXGDJJSA-N. The full InChI is InChI=1S/C62H71IN2O9/c1-43(63)44-14-16-45(17-15-44)59(64)74-60(65)54-40-46(47-19-22-52-50-10-6-8-12-55(50)61(57(52)41-47,24-28-70-36-32-66-2)25-29-71-37-33-67-3)18-21-49(54)48-20-23-53-51-11-7-9-13-56(51)62(58(53)42-48,26-30-72-38-34-68-4)27-31-73-39-35-69-5/h6-23,40-43,64-65H,24-39H2,1-5H3/b64-59+,65-60-.
What are the key properties of [4-(1-iodoethyl)benzenecarboximidoyl] 2,5-bis[9,9-bis[2-(2-methoxyethoxy)ethyl]fluoren-2-yl]benzenecarboximidate?
[4-(1-iodoethyl)benzenecarboximidoyl] 2,5-bis[9,9-bis[2-(2-methoxyethoxy)ethyl]fluoren-2-yl]benzenecarboximidate has a molecular weight of 1115.16 g/mol, XLogP of 12.63, 29 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-iodoethyl)benzenecarboximidoyl] 2,5-bis[9,9-bis[2-(2-methoxyethoxy)ethyl]fluoren-2-yl]benzenecarboximidate is sourced from PubChem (CID 142961500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).