4-[[4-[[4-[[4-[[4-(diethylamino)phenyl]-(1-methyl-2-phenylindol-1-ium-3-ylidene)methyl]-N-ethylanilino]methyl]phenyl]methyl-ethylamino]phenyl]-(1-methyl-2-phenylindol-3-yl)methyl]-N,N-diethylaniline

C76H79N6+ — CID 163981381

IUPAC4-[[4-[[4-[[4-[[4-(diethylamino)phenyl]-(1-methyl-2-phenylindol-1-ium-3-ylidene)methyl]-N-ethylanilino]methyl]phenyl]methyl-ethylamino]phenyl]-(1-methyl-2-phenylindol-3-yl)methyl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(C(=C2C(c3ccccc3)=[N+](C)c3ccccc32)c2ccc(N(CC)Cc3ccc(CN(CC)c4ccc(C(c5ccc(N(CC)CC)cc5)c5c(-c6ccccc6)n(C)c6ccccc56)cc4)cc3)cc2)cc1
InChIInChI=1S/C76H79N6/c1-9-79(10-2)63-45-37-57(38-46-63)71(73-67-29-21-23-31-69(67)77(7)75(73)61-25-17-15-18-26-61)59-41-49-65(50-42-59)81(13-5)53-55-33-35-56(36-34-55)54-82(14-6)66-51-43-60(44-52-66)72(58-39-47-64(48-40-58)80(11-3)12-4)74-68-30-22-24-32-70(68)78(8)76(74)62-27-19-16-20-28-62/h15-52,71H,9-14,53-54H2,1-8H3/q+1
InChIKeySYRJZMSJEYZVCK-UHFFFAOYSA-N
MW1076.51 g/mol
LogP17.51
Rot. Bonds21

About 4-[[4-[[4-[[4-[[4-(diethylamino)phenyl]-(1-methyl-2-phenylindol-1-ium-3-ylidene)methyl]-N-ethylanilino]methyl]phenyl]methyl-ethylamino]phenyl]-(1-methyl-2-phenylindol-3-yl)methyl]-N,N-diethylaniline

4-[[4-[[4-[[4-[[4-(diethylamino)phenyl]-(1-methyl-2-phenylindol-1-ium-3-ylidene)methyl]-N-ethylanilino]methyl]phenyl]methyl-ethylamino]phenyl]-(1-methyl-2-phenylindol-3-yl)methyl]-N,N-diethylaniline (PubChem CID 163981381) has the molecular formula C76H79N6+ and a molecular weight of 1076.51 g/mol. Its IUPAC name is 4-[[4-[[4-[[4-[[4-(diethylamino)phenyl]-(1-methyl-2-phenylindol-1-ium-3-ylidene)methyl]-N-ethylanilino]methyl]phenyl]methyl-ethylamino]phenyl]-(1-methyl-2-phenylindol-3-yl)methyl]-N,N-diethylaniline.

Molecular Properties

Compound Name4-[[4-[[4-[[4-[[4-(diethylamino)phenyl]-(1-methyl-2-phenylindol-1-ium-3-ylidene)methyl]-N-ethylanilino]methyl]phenyl]methyl-ethylamino]phenyl]-(1-methyl-2-phenylindol-3-yl)methyl]-N,N-diethylaniline
PubChem CID163981381
Molecular FormulaC76H79N6+
Molecular Weight1076.51 g/mol
Exact Mass1075.64
IUPAC Name4-[[4-[[4-[[4-[[4-(diethylamino)phenyl]-(1-methyl-2-phenylindol-1-ium-3-ylidene)methyl]-N-ethylanilino]methyl]phenyl]methyl-ethylamino]phenyl]-(1-methyl-2-phenylindol-3-yl)methyl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(C(=C2C(c3ccccc3)=[N+](C)c3ccccc32)c2ccc(N(CC)Cc3ccc(CN(CC)c4ccc(C(c5ccc(N(CC)CC)cc5)c5c(-c6ccccc6)n(C)c6ccccc56)cc4)cc3)cc2)cc1
InChIInChI=1S/C76H79N6/c1-9-79(10-2)63-45-37-57(38-46-63)71(73-67-29-21-23-31-69(67)77(7)75(73)61-25-17-15-18-26-61)59-41-49-65(50-42-59)81(13-5)53-55-33-35-56(36-34-55)54-82(14-6)66-51-43-60(44-52-66)72(58-39-47-64(48-40-58)80(11-3)12-4)74-68-30-22-24-32-70(68)78(8)76(74)62-27-19-16-20-28-62/h15-52,71H,9-14,53-54H2,1-8H3/q+1
InChIKeySYRJZMSJEYZVCK-UHFFFAOYSA-N
XLogP17.51
TPSA20.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001076.51
LogP ≤ 517.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 4-[[4-[[4-[[4-[[4-(diethylamino)phenyl]-(1-methyl-2-phenylindol-1-ium-3-ylidene)methyl]-N-ethylanilino]methyl]phenyl]methyl-ethylamino]phenyl]-(1-methyl-2-phenylindol-3-yl)methyl]-N,N-diethylaniline with MolForge

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Related Compounds

3-chloro-4-[(E)-[4-(diethylamino)phenyl]-(1-methyl-2-phenylindol-1-ium-3-ylidene)methyl]-N,N-diethylaniline
CID 58160779
2-methyl-N-[4-[[4-(2-methylanilino)phenyl]-(1-methyl-2-phenylindol-3-yl)methyl]phenyl]aniline
CID 139319037
4-(diethylamino)-N-[(1-methyl-2-phenylindol-3-yl)methylideneamino]benzamide
CID 2443438
4-[[1-butyl-2-(4-fluorophenyl)indol-1-ium-3-ylidene]-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline
CID 58160752
4-[[4-[benzyl(ethyl)amino]phenyl]-[4-[ethyl-[(3-methylphenyl)methyl]amino]phenyl]methyl]-N,N-diethylaniline
CID 58133446
disodium;4-[[4-[buta-1,3-dien-2-yl(ethyl)amino]phenyl]-(1-methyl-2-phenylindol-1-ium-3-ylidene)methyl]-N-[(E)-but-2-en-2-yl]-N-ethylaniline;bis(3-[[9,10-dioxo-4-(2,4,6-trimethyl-3-sulfonatoanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate);bis(ethyl-[4-[[4-(N-ethylanilino)phenyl]-(1-methyl-2-phenylindol-3-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium);methanol;chloride;hydrate
CID 158175294
1-[4-[benzyl(ethyl)amino]phenyl]-2-methylpropan-1-one
CID 39381681
disodium;2-[bis[4-[ethyl-[(4-sulfophenyl)methyl]amino]phenyl]methyl]benzenesulfonic acid;hydride
CID 173040566
N-benzyl-4-(bromomethyl)-N-ethylaniline
CID 107079787
4-[(2-chloroanilino)-(1-methyl-2-phenylindol-3-yl)methyl]-N,N,2-trimethylaniline
CID 18998072
(2S)-2-(4-bromophenyl)-2-(1-methyl-2-phenylindol-3-yl)acetaldehyde
CID 139125383
1-methyl-2-phenylindole-3-carboxylic acid
CID 8899719

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-[[4-[[4-(diethylamino)phenyl]-(1-methyl-2-phenylindol-1-ium-3-ylidene)methyl]-N-ethylanilino]methyl]phenyl]methyl-ethylamino]phenyl]-(1-methyl-2-phenylindol-3-yl)methyl]-N,N-diethylaniline?
The IUPAC name of 4-[[4-[[4-[[4-[[4-(diethylamino)phenyl]-(1-methyl-2-phenylindol-1-ium-3-ylidene)methyl]-N-ethylanilino]methyl]phenyl]methyl-ethylamino]phenyl]-(1-methyl-2-phenylindol-3-yl)methyl]-N,N-diethylaniline (CID 163981381) is 4-[[4-[[4-[[4-[[4-(diethylamino)phenyl]-(1-methyl-2-phenylindol-1-ium-3-ylidene)methyl]-N-ethylanilino]methyl]phenyl]methyl-ethylamino]phenyl]-(1-methyl-2-phenylindol-3-yl)methyl]-N,N-diethylaniline.
What is the SMILES notation for 4-[[4-[[4-[[4-[[4-(diethylamino)phenyl]-(1-methyl-2-phenylindol-1-ium-3-ylidene)methyl]-N-ethylanilino]methyl]phenyl]methyl-ethylamino]phenyl]-(1-methyl-2-phenylindol-3-yl)methyl]-N,N-diethylaniline?
The canonical SMILES for 4-[[4-[[4-[[4-[[4-(diethylamino)phenyl]-(1-methyl-2-phenylindol-1-ium-3-ylidene)methyl]-N-ethylanilino]methyl]phenyl]methyl-ethylamino]phenyl]-(1-methyl-2-phenylindol-3-yl)methyl]-N,N-diethylaniline is CCN(CC)c1ccc(C(=C2C(c3ccccc3)=[N+](C)c3ccccc32)c2ccc(N(CC)Cc3ccc(CN(CC)c4ccc(C(c5ccc(N(CC)CC)cc5)c5c(-c6ccccc6)n(C)c6ccccc56)cc4)cc3)cc2)cc1.
What is the InChIKey of 4-[[4-[[4-[[4-[[4-(diethylamino)phenyl]-(1-methyl-2-phenylindol-1-ium-3-ylidene)methyl]-N-ethylanilino]methyl]phenyl]methyl-ethylamino]phenyl]-(1-methyl-2-phenylindol-3-yl)methyl]-N,N-diethylaniline?
The InChIKey is SYRJZMSJEYZVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H79N6/c1-9-79(10-2)63-45-37-57(38-46-63)71(73-67-29-21-23-31-69(67)77(7)75(73)61-25-17-15-18-26-61)59-41-49-65(50-42-59)81(13-5)53-55-33-35-56(36-34-55)54-82(14-6)66-51-43-60(44-52-66)72(58-39-47-64(48-40-58)80(11-3)12-4)74-68-30-22-24-32-70(68)78(8)76(74)62-27-19-16-20-28-62/h15-52,71H,9-14,53-54H2,1-8H3/q+1.
What are the key properties of 4-[[4-[[4-[[4-[[4-(diethylamino)phenyl]-(1-methyl-2-phenylindol-1-ium-3-ylidene)methyl]-N-ethylanilino]methyl]phenyl]methyl-ethylamino]phenyl]-(1-methyl-2-phenylindol-3-yl)methyl]-N,N-diethylaniline?
4-[[4-[[4-[[4-[[4-(diethylamino)phenyl]-(1-methyl-2-phenylindol-1-ium-3-ylidene)methyl]-N-ethylanilino]methyl]phenyl]methyl-ethylamino]phenyl]-(1-methyl-2-phenylindol-3-yl)methyl]-N,N-diethylaniline has a molecular weight of 1076.51 g/mol, XLogP of 17.51, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-[[4-[[4-(diethylamino)phenyl]-(1-methyl-2-phenylindol-1-ium-3-ylidene)methyl]-N-ethylanilino]methyl]phenyl]methyl-ethylamino]phenyl]-(1-methyl-2-phenylindol-3-yl)methyl]-N,N-diethylaniline is sourced from PubChem (CID 163981381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).