ethyl 3-(N-[4-[4-[N-(3-ethoxycarbonylphenyl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)anilino]phenyl]phenyl]-4-methylanilino)benzoate;vanadium

C73H80N2O4V — CID 157127023

IUPACethyl 3-(N-[4-[4-[N-(3-ethoxycarbonylphenyl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)anilino]phenyl]phenyl]-4-methylanilino)benzoate;vanadium
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(N(c4ccc(-c5ccc(N(c6ccc(C)cc6)c6cccc(C(=O)OCC)c6)cc5)cc4)c4cccc(C(=O)OCC)c4)cc3)cc21.[V]
InChIInChI=1S/C73H80N2O4.V/c1-7-11-13-15-17-19-47-73(48-20-18-16-14-12-8-2)69-49-54(6)29-45-67(69)68-46-36-58(52-70(68)73)57-34-43-64(44-35-57)75(66-26-22-24-60(51-66)72(77)79-10-4)63-41-32-56(33-42-63)55-30-39-62(40-31-55)74(61-37-27-53(5)28-38-61)65-25-21-23-59(50-65)71(76)78-9-3;/h21-46,49-52H,7-20,47-48H2,1-6H3;
InChIKeyAIPVULKNCPWFSM-UHFFFAOYSA-N
MW1100.40 g/mol
LogP20.70
Rot. Bonds26

About ethyl 3-(N-[4-[4-[N-(3-ethoxycarbonylphenyl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)anilino]phenyl]phenyl]-4-methylanilino)benzoate;vanadium

ethyl 3-(N-[4-[4-[N-(3-ethoxycarbonylphenyl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)anilino]phenyl]phenyl]-4-methylanilino)benzoate;vanadium (PubChem CID 157127023) has the molecular formula C73H80N2O4V and a molecular weight of 1100.40 g/mol. Its IUPAC name is ethyl 3-(N-[4-[4-[N-(3-ethoxycarbonylphenyl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)anilino]phenyl]phenyl]-4-methylanilino)benzoate;vanadium.

Molecular Properties

Compound Nameethyl 3-(N-[4-[4-[N-(3-ethoxycarbonylphenyl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)anilino]phenyl]phenyl]-4-methylanilino)benzoate;vanadium
PubChem CID157127023
Molecular FormulaC73H80N2O4V
Molecular Weight1100.40 g/mol
Exact Mass1099.56
IUPAC Nameethyl 3-(N-[4-[4-[N-(3-ethoxycarbonylphenyl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)anilino]phenyl]phenyl]-4-methylanilino)benzoate;vanadium
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(N(c4ccc(-c5ccc(N(c6ccc(C)cc6)c6cccc(C(=O)OCC)c6)cc5)cc4)c4cccc(C(=O)OCC)c4)cc3)cc21.[V]
InChIInChI=1S/C73H80N2O4.V/c1-7-11-13-15-17-19-47-73(48-20-18-16-14-12-8-2)69-49-54(6)29-45-67(69)68-46-36-58(52-70(68)73)57-34-43-64(44-35-57)75(66-26-22-24-60(51-66)72(77)79-10-4)63-41-32-56(33-42-63)55-30-39-62(40-31-55)74(61-37-27-53(5)28-38-61)65-25-21-23-59(50-65)71(76)78-9-3;/h21-46,49-52H,7-20,47-48H2,1-6H3;
InChIKeyAIPVULKNCPWFSM-UHFFFAOYSA-N
XLogP20.70
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001100.40
LogP ≤ 520.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 3-(N-[4-[4-[N-(3-ethoxycarbonylphenyl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)anilino]phenyl]phenyl]-4-methylanilino)benzoate;vanadium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-N-[4-[4-(4-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 23530066
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
N-[4-[9,9-dihexyl-7-[4-(N-methyl-4-propan-2-ylanilino)phenyl]fluoren-2-yl]phenyl]-9,9-dihexyl-7-methyl-N-(4-propan-2-ylphenyl)fluoren-2-amine
CID 58251074
2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene
CID 155791402
3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-(9,9-dihexyl-7-methylfluoren-2-yl)phenyl]-N-methylaniline
CID 58250969
2-N,7-N-bis(3-methylphenyl)-9,9-dioctyl-2-N,7-N-diphenylfluorene-2,7-diamine
CID 102383960
4-[9,9-dihexyl-7-(4-methylphenyl)fluoren-2-yl]-N,N-dimethylaniline
CID 143848347
4-(4-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]anilino)benzoic acid;6-methyl-2-[4-(N-(3-methylphenyl)anilino)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 91467704
N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-6,6,12,12-tetrahexyl-8-methyl-N-phenylindeno[1,2-b]fluoren-2-amine
CID 71009487
4-tert-butyl-N-[4-[4-(N-(4-tert-butyl-2,6-dimethylphenyl)-3-methylanilino)phenyl]phenyl]-2,6-dimethyl-N-(4-methylphenyl)aniline;2,7-dimethyl-9,9-dioctylfluorene;ethyl 5-[9-(3-ethoxycarbonyl-4-hexoxyphenyl)-2,7-dimethylfluoren-9-yl]-2-hexoxybenzoate
CID 158674986
[4-[4-(N-(9,9-dioctylfluoren-2-yl)-3-methylanilino)phenyl]phenyl]methanol
CID 139983913

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(N-[4-[4-[N-(3-ethoxycarbonylphenyl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)anilino]phenyl]phenyl]-4-methylanilino)benzoate;vanadium?
The IUPAC name of ethyl 3-(N-[4-[4-[N-(3-ethoxycarbonylphenyl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)anilino]phenyl]phenyl]-4-methylanilino)benzoate;vanadium (CID 157127023) is ethyl 3-(N-[4-[4-[N-(3-ethoxycarbonylphenyl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)anilino]phenyl]phenyl]-4-methylanilino)benzoate;vanadium.
What is the SMILES notation for ethyl 3-(N-[4-[4-[N-(3-ethoxycarbonylphenyl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)anilino]phenyl]phenyl]-4-methylanilino)benzoate;vanadium?
The canonical SMILES for ethyl 3-(N-[4-[4-[N-(3-ethoxycarbonylphenyl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)anilino]phenyl]phenyl]-4-methylanilino)benzoate;vanadium is CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(N(c4ccc(-c5ccc(N(c6ccc(C)cc6)c6cccc(C(=O)OCC)c6)cc5)cc4)c4cccc(C(=O)OCC)c4)cc3)cc21.[V].
What is the InChIKey of ethyl 3-(N-[4-[4-[N-(3-ethoxycarbonylphenyl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)anilino]phenyl]phenyl]-4-methylanilino)benzoate;vanadium?
The InChIKey is AIPVULKNCPWFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H80N2O4.V/c1-7-11-13-15-17-19-47-73(48-20-18-16-14-12-8-2)69-49-54(6)29-45-67(69)68-46-36-58(52-70(68)73)57-34-43-64(44-35-57)75(66-26-22-24-60(51-66)72(77)79-10-4)63-41-32-56(33-42-63)55-30-39-62(40-31-55)74(61-37-27-53(5)28-38-61)65-25-21-23-59(50-65)71(76)78-9-3;/h21-46,49-52H,7-20,47-48H2,1-6H3;.
What are the key properties of ethyl 3-(N-[4-[4-[N-(3-ethoxycarbonylphenyl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)anilino]phenyl]phenyl]-4-methylanilino)benzoate;vanadium?
ethyl 3-(N-[4-[4-[N-(3-ethoxycarbonylphenyl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)anilino]phenyl]phenyl]-4-methylanilino)benzoate;vanadium has a molecular weight of 1100.40 g/mol, XLogP of 20.70, 26 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(N-[4-[4-[N-(3-ethoxycarbonylphenyl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)anilino]phenyl]phenyl]-4-methylanilino)benzoate;vanadium is sourced from PubChem (CID 157127023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).