N-[6-[[(2E,4Z)-1-cyclohexa-1,3-dien-1-yl-2-ethynyl-1-phenylhexa-2,4-dienyl]amino]hexyl]-4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfanylbutyl)-2H-indol-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfanyloxybutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]sulfanylbenzamide

C71H86N4O2S3 — CID 88984122

IUPACN-[6-[[(2E,4Z)-1-cyclohexa-1,3-dien-1-yl-2-ethynyl-1-phenylhexa-2,4-dienyl]amino]hexyl]-4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfanylbutyl)-2H-indol-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfanyloxybutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]sulfanylbenzamide
SMILESC#C/C(=C\C=C/C)C(NCCCCCCNC(=O)c1ccc(SC2=C(/C=C/C3N(CCCCS)c4ccccc4C3(C)C)CCC/C2=C\C=C2\N(CCCCOS)c3ccccc3C2(C)C)cc1)(C1=CC=CCC1)c1ccccc1
InChIInChI=1S/C71H86N4O2S3/c1-7-9-31-57(8-2)71(58-32-14-12-15-33-58,59-34-16-13-17-35-59)73-49-23-11-10-22-48-72-68(76)56-40-44-60(45-41-56)80-67-54(42-46-65-69(3,4)61-36-18-20-38-63(61)74(65)50-24-26-52-77-79)29-28-30-55(67)43-47-66-70(5,6)62-37-19-21-39-64(62)75(66)51-25-27-53-78/h2,7,9,12-16,18-21,31-34,36-47,66,73,78-79H,10-11,17,22-30,35,48-53H2,1,3-6H3,(H,72,76)/b9-7-,47-43+,54-42+,57-31+,65-46+
InChIKeyGLMUEXGVLNIMBE-GYKKAVSPSA-N
MW1123.70 g/mol
LogP17.09
Rot. Bonds27

About N-[6-[[(2E,4Z)-1-cyclohexa-1,3-dien-1-yl-2-ethynyl-1-phenylhexa-2,4-dienyl]amino]hexyl]-4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfanylbutyl)-2H-indol-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfanyloxybutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]sulfanylbenzamide

N-[6-[[(2E,4Z)-1-cyclohexa-1,3-dien-1-yl-2-ethynyl-1-phenylhexa-2,4-dienyl]amino]hexyl]-4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfanylbutyl)-2H-indol-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfanyloxybutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]sulfanylbenzamide (PubChem CID 88984122) has the molecular formula C71H86N4O2S3 and a molecular weight of 1123.70 g/mol. Its IUPAC name is N-[6-[[(2E,4Z)-1-cyclohexa-1,3-dien-1-yl-2-ethynyl-1-phenylhexa-2,4-dienyl]amino]hexyl]-4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfanylbutyl)-2H-indol-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfanyloxybutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]sulfanylbenzamide.

Molecular Properties

Compound NameN-[6-[[(2E,4Z)-1-cyclohexa-1,3-dien-1-yl-2-ethynyl-1-phenylhexa-2,4-dienyl]amino]hexyl]-4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfanylbutyl)-2H-indol-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfanyloxybutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]sulfanylbenzamide
PubChem CID88984122
Molecular FormulaC71H86N4O2S3
Molecular Weight1123.70 g/mol
Exact Mass1122.59
IUPAC NameN-[6-[[(2E,4Z)-1-cyclohexa-1,3-dien-1-yl-2-ethynyl-1-phenylhexa-2,4-dienyl]amino]hexyl]-4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfanylbutyl)-2H-indol-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfanyloxybutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]sulfanylbenzamide
SMILESC#C/C(=C\C=C/C)C(NCCCCCCNC(=O)c1ccc(SC2=C(/C=C/C3N(CCCCS)c4ccccc4C3(C)C)CCC/C2=C\C=C2\N(CCCCOS)c3ccccc3C2(C)C)cc1)(C1=CC=CCC1)c1ccccc1
InChIInChI=1S/C71H86N4O2S3/c1-7-9-31-57(8-2)71(58-32-14-12-15-33-58,59-34-16-13-17-35-59)73-49-23-11-10-22-48-72-68(76)56-40-44-60(45-41-56)80-67-54(42-46-65-69(3,4)61-36-18-20-38-63(61)74(65)50-24-26-52-77-79)29-28-30-55(67)43-47-66-70(5,6)62-37-19-21-39-64(62)75(66)51-25-27-53-78/h2,7,9,12-16,18-21,31-34,36-47,66,73,78-79H,10-11,17,22-30,35,48-53H2,1,3-6H3,(H,72,76)/b9-7-,47-43+,54-42+,57-31+,65-46+
InChIKeyGLMUEXGVLNIMBE-GYKKAVSPSA-N
XLogP17.09
TPSA56.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001123.70
LogP ≤ 517.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[6-[[(2E,4Z)-1-cyclohexa-1,3-dien-1-yl-2-ethynyl-1-phenylhexa-2,4-dienyl]amino]hexyl]-4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfanylbutyl)-2H-indol-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfanyloxybutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]sulfanylbenzamide with MolForge

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Launch Full Analysis

Related Compounds

2-[(E)-2-[(3E)-2-(4-tert-butylphenyl)sulfanyl-3-[(2E)-2-(1,3,3-trimethyl-4,5-dihydroindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethyl-2H-indole
CID 89461203
3-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]-2H-indol-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium
CID 158490908
4-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopenten-1-yl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]butane-1-sulfonic acid
CID 175036545
tert-butyl N-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propyl-2H-indol-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]carbamate
CID 153305310
N-[2-[2-(1-butyl-3,3-dimethyl-2H-indol-2-yl)ethenyl]-5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline
CID 175128070
3-[(Z)-1-amino-2-[amino-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propyl-2H-indol-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]amino]ethenyl]benzoic acid
CID 153396535
(2E)-1,3,3-trimethyl-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-(1,3,3-trimethyl-1,2-dihydroindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole chloride
CID 158865140
2-[4-[2-[2-(3,3-dimethyl-1-propyl-2H-indol-2-yl)ethenyl]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]-2,3-difluorophenyl]prop-2-en-1-amine
CID 123225145
1-butyl-2-[(2Z)-2-[3-[2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole
CID 123703056
(2E)-3,3-dimethyl-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-propylindole
CID 58709316
4-[2-[(E)-2-[(3E)-3-[(2E)-2-[1-[6-(5-aminohexylamino)-6-oxohexyl]-3,3,5-trimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3,5-trimethyl-2H-indol-1-yl]butane-1-sulfonic acid
CID 90380495
2-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-2-yl]ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethanesulfonic acid
CID 23636650

Frequently Asked Questions

What is the IUPAC name of N-[6-[[(2E,4Z)-1-cyclohexa-1,3-dien-1-yl-2-ethynyl-1-phenylhexa-2,4-dienyl]amino]hexyl]-4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfanylbutyl)-2H-indol-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfanyloxybutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]sulfanylbenzamide?
The IUPAC name of N-[6-[[(2E,4Z)-1-cyclohexa-1,3-dien-1-yl-2-ethynyl-1-phenylhexa-2,4-dienyl]amino]hexyl]-4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfanylbutyl)-2H-indol-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfanyloxybutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]sulfanylbenzamide (CID 88984122) is N-[6-[[(2E,4Z)-1-cyclohexa-1,3-dien-1-yl-2-ethynyl-1-phenylhexa-2,4-dienyl]amino]hexyl]-4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfanylbutyl)-2H-indol-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfanyloxybutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]sulfanylbenzamide.
What is the SMILES notation for N-[6-[[(2E,4Z)-1-cyclohexa-1,3-dien-1-yl-2-ethynyl-1-phenylhexa-2,4-dienyl]amino]hexyl]-4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfanylbutyl)-2H-indol-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfanyloxybutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]sulfanylbenzamide?
The canonical SMILES for N-[6-[[(2E,4Z)-1-cyclohexa-1,3-dien-1-yl-2-ethynyl-1-phenylhexa-2,4-dienyl]amino]hexyl]-4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfanylbutyl)-2H-indol-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfanyloxybutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]sulfanylbenzamide is C#C/C(=C\C=C/C)C(NCCCCCCNC(=O)c1ccc(SC2=C(/C=C/C3N(CCCCS)c4ccccc4C3(C)C)CCC/C2=C\C=C2\N(CCCCOS)c3ccccc3C2(C)C)cc1)(C1=CC=CCC1)c1ccccc1.
What is the InChIKey of N-[6-[[(2E,4Z)-1-cyclohexa-1,3-dien-1-yl-2-ethynyl-1-phenylhexa-2,4-dienyl]amino]hexyl]-4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfanylbutyl)-2H-indol-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfanyloxybutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]sulfanylbenzamide?
The InChIKey is GLMUEXGVLNIMBE-GYKKAVSPSA-N. The full InChI is InChI=1S/C71H86N4O2S3/c1-7-9-31-57(8-2)71(58-32-14-12-15-33-58,59-34-16-13-17-35-59)73-49-23-11-10-22-48-72-68(76)56-40-44-60(45-41-56)80-67-54(42-46-65-69(3,4)61-36-18-20-38-63(61)74(65)50-24-26-52-77-79)29-28-30-55(67)43-47-66-70(5,6)62-37-19-21-39-64(62)75(66)51-25-27-53-78/h2,7,9,12-16,18-21,31-34,36-47,66,73,78-79H,10-11,17,22-30,35,48-53H2,1,3-6H3,(H,72,76)/b9-7-,47-43+,54-42+,57-31+,65-46+.
What are the key properties of N-[6-[[(2E,4Z)-1-cyclohexa-1,3-dien-1-yl-2-ethynyl-1-phenylhexa-2,4-dienyl]amino]hexyl]-4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfanylbutyl)-2H-indol-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfanyloxybutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]sulfanylbenzamide?
N-[6-[[(2E,4Z)-1-cyclohexa-1,3-dien-1-yl-2-ethynyl-1-phenylhexa-2,4-dienyl]amino]hexyl]-4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfanylbutyl)-2H-indol-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfanyloxybutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]sulfanylbenzamide has a molecular weight of 1123.70 g/mol, XLogP of 17.09, 27 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[(2E,4Z)-1-cyclohexa-1,3-dien-1-yl-2-ethynyl-1-phenylhexa-2,4-dienyl]amino]hexyl]-4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfanylbutyl)-2H-indol-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfanyloxybutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]sulfanylbenzamide is sourced from PubChem (CID 88984122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).