6-tert-butyl-8-[(E)-[3-[(E)-(6-tert-butyl-2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)methyl]-2-chlorocyclohex-2-en-1-ylidene]methyl]-2,4-diphenyl-6,7-dihydro-5H-chromene

C58H58ClO2+ — CID 14876349

IUPAC6-tert-butyl-8-[(E)-[3-[(E)-(6-tert-butyl-2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)methyl]-2-chlorocyclohex-2-en-1-ylidene]methyl]-2,4-diphenyl-6,7-dihydro-5H-chromene
SMILESCC(C)(C)C1CC(/C=C2\CCCC(/C=C3\CC(C(C)(C)C)Cc4c(-c5ccccc5)cc(-c5ccccc5)[o+]c43)=C2Cl)=C2OC(c3ccccc3)=CC(c3ccccc3)=C2C1
InChIInChI=1S/C58H58ClO2/c1-57(2,3)46-32-44(55-50(34-46)48(38-20-11-7-12-21-38)36-52(60-55)40-24-15-9-16-25-40)30-42-28-19-29-43(54(42)59)31-45-33-47(58(4,5)6)35-51-49(39-22-13-8-14-23-39)37-53(61-56(45)51)41-26-17-10-18-27-41/h7-18,20-27,30-31,36-37,46-47H,19,28-29,32-35H2,1-6H3/q+1
InChIKeyLLNIUDSCSONJDH-UHFFFAOYSA-N
MW822.55 g/mol
LogP16.73
Rot. Bonds6

About 6-tert-butyl-8-[(E)-[3-[(E)-(6-tert-butyl-2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)methyl]-2-chlorocyclohex-2-en-1-ylidene]methyl]-2,4-diphenyl-6,7-dihydro-5H-chromene

6-tert-butyl-8-[(E)-[3-[(E)-(6-tert-butyl-2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)methyl]-2-chlorocyclohex-2-en-1-ylidene]methyl]-2,4-diphenyl-6,7-dihydro-5H-chromene (PubChem CID 14876349) has the molecular formula C58H58ClO2+ and a molecular weight of 822.55 g/mol. Its IUPAC name is 6-tert-butyl-8-[(E)-[3-[(E)-(6-tert-butyl-2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)methyl]-2-chlorocyclohex-2-en-1-ylidene]methyl]-2,4-diphenyl-6,7-dihydro-5H-chromene.

Molecular Properties

Compound Name6-tert-butyl-8-[(E)-[3-[(E)-(6-tert-butyl-2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)methyl]-2-chlorocyclohex-2-en-1-ylidene]methyl]-2,4-diphenyl-6,7-dihydro-5H-chromene
PubChem CID14876349
Molecular FormulaC58H58ClO2+
Molecular Weight822.55 g/mol
Exact Mass821.41
IUPAC Name6-tert-butyl-8-[(E)-[3-[(E)-(6-tert-butyl-2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)methyl]-2-chlorocyclohex-2-en-1-ylidene]methyl]-2,4-diphenyl-6,7-dihydro-5H-chromene
SMILESCC(C)(C)C1CC(/C=C2\CCCC(/C=C3\CC(C(C)(C)C)Cc4c(-c5ccccc5)cc(-c5ccccc5)[o+]c43)=C2Cl)=C2OC(c3ccccc3)=CC(c3ccccc3)=C2C1
InChIInChI=1S/C58H58ClO2/c1-57(2,3)46-32-44(55-50(34-46)48(38-20-11-7-12-21-38)36-52(60-55)40-24-15-9-16-25-40)30-42-28-19-29-43(54(42)59)31-45-33-47(58(4,5)6)35-51-49(39-22-13-8-14-23-39)37-53(61-56(45)51)41-26-17-10-18-27-41/h7-18,20-27,30-31,36-37,46-47H,19,28-29,32-35H2,1-6H3/q+1
InChIKeyLLNIUDSCSONJDH-UHFFFAOYSA-N
XLogP16.73
TPSA20.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.55
LogP ≤ 516.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6-tert-butyl-8-[(E)-[3-[(E)-(6-tert-butyl-2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)methyl]-2-chlorocyclohex-2-en-1-ylidene]methyl]-2,4-diphenyl-6,7-dihydro-5H-chromene with MolForge

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Related Compounds

8-[[3-[(2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)methyl]-2-phenylcyclohex-2-en-1-ylidene]methyl]-2,4-diphenyl-6,7-dihydro-5H-chromene tetrafluoroborate
CID 74057221
2-(2,3,4,5,6-pentafluorophenyl)-8-[(E,3E)-3-[2-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene]prop-1-enyl]-4-phenyl-6,7-dihydro-5H-chromene perchlorate
CID 14453965
2-(2,3,4,5,6-pentafluorophenyl)-8-[(1E,3E,5E)-5-[2-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene]penta-1,3-dienyl]-4-phenyl-6,7-dihydro-5H-chromene perchlorate
CID 14453967
2-(2,3,4,5,6-pentafluorophenyl)-8-[(1Z,3E,5Z)-5-[2-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene]penta-1,3-dienyl]-4-phenyl-6,7-dihydro-5H-chromene
CID 45148659
8-[[3-[(2,4-diphenyl-6,7,8,8a-tetrahydro-5H-chromen-8-yl)methylidene]cyclohexen-1-yl]methylidene]-2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium
CID 76619874
6-methyl-8-[5-(6-methyl-2,4-diphenyl-6,7,8,8a-tetrahydro-5H-chromen-8-yl)penta-2,4-dienylidene]-2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium
CID 72520922
2-[(E)-3-(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)prop-2-enylidene]propanedinitrile
CID 35793428
methyl (2E)-2-[(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)methylidene]-3-oxobutanoate
CID 6515346
6-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(4-phenyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-4-phenyl-3-oxonia-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8-pentaene
CID 142492652
6-(4-chlorophenyl)-3-methyl-2,4-diphenylpyrylium perchlorate
CID 12706208
2,4-diphenyl-5,6-dihydrobenzo[h]chromen-1-ium;fluoride;dihydrofluoride
CID 12872716
2,4-bis[(2,6-diphenylpyran-4-ylidene)methyl]-6-phenylpyrylium perchlorate
CID 137192754

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-8-[(E)-[3-[(E)-(6-tert-butyl-2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)methyl]-2-chlorocyclohex-2-en-1-ylidene]methyl]-2,4-diphenyl-6,7-dihydro-5H-chromene?
The IUPAC name of 6-tert-butyl-8-[(E)-[3-[(E)-(6-tert-butyl-2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)methyl]-2-chlorocyclohex-2-en-1-ylidene]methyl]-2,4-diphenyl-6,7-dihydro-5H-chromene (CID 14876349) is 6-tert-butyl-8-[(E)-[3-[(E)-(6-tert-butyl-2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)methyl]-2-chlorocyclohex-2-en-1-ylidene]methyl]-2,4-diphenyl-6,7-dihydro-5H-chromene.
What is the SMILES notation for 6-tert-butyl-8-[(E)-[3-[(E)-(6-tert-butyl-2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)methyl]-2-chlorocyclohex-2-en-1-ylidene]methyl]-2,4-diphenyl-6,7-dihydro-5H-chromene?
The canonical SMILES for 6-tert-butyl-8-[(E)-[3-[(E)-(6-tert-butyl-2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)methyl]-2-chlorocyclohex-2-en-1-ylidene]methyl]-2,4-diphenyl-6,7-dihydro-5H-chromene is CC(C)(C)C1CC(/C=C2\CCCC(/C=C3\CC(C(C)(C)C)Cc4c(-c5ccccc5)cc(-c5ccccc5)[o+]c43)=C2Cl)=C2OC(c3ccccc3)=CC(c3ccccc3)=C2C1.
What is the InChIKey of 6-tert-butyl-8-[(E)-[3-[(E)-(6-tert-butyl-2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)methyl]-2-chlorocyclohex-2-en-1-ylidene]methyl]-2,4-diphenyl-6,7-dihydro-5H-chromene?
The InChIKey is LLNIUDSCSONJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H58ClO2/c1-57(2,3)46-32-44(55-50(34-46)48(38-20-11-7-12-21-38)36-52(60-55)40-24-15-9-16-25-40)30-42-28-19-29-43(54(42)59)31-45-33-47(58(4,5)6)35-51-49(39-22-13-8-14-23-39)37-53(61-56(45)51)41-26-17-10-18-27-41/h7-18,20-27,30-31,36-37,46-47H,19,28-29,32-35H2,1-6H3/q+1.
What are the key properties of 6-tert-butyl-8-[(E)-[3-[(E)-(6-tert-butyl-2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)methyl]-2-chlorocyclohex-2-en-1-ylidene]methyl]-2,4-diphenyl-6,7-dihydro-5H-chromene?
6-tert-butyl-8-[(E)-[3-[(E)-(6-tert-butyl-2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)methyl]-2-chlorocyclohex-2-en-1-ylidene]methyl]-2,4-diphenyl-6,7-dihydro-5H-chromene has a molecular weight of 822.55 g/mol, XLogP of 16.73, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-8-[(E)-[3-[(E)-(6-tert-butyl-2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)methyl]-2-chlorocyclohex-2-en-1-ylidene]methyl]-2,4-diphenyl-6,7-dihydro-5H-chromene is sourced from PubChem (CID 14876349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).