[4-[(2,6-diphenylthiopyran-4-ylidene)-phenylmethyl]-2,6-diphenylthiopyran-1-yl] perchlorate

C41H29ClO4S2 — CID 134911046

IUPAC[4-[(2,6-diphenylthiopyran-4-ylidene)-phenylmethyl]-2,6-diphenylthiopyran-1-yl] perchlorate
SMILES[O-][Cl+3]([O-])([O-])OS1=C(c2ccccc2)C=C(C(=C2C=C(c3ccccc3)SC(c3ccccc3)=C2)c2ccccc2)C=C1c1ccccc1
InChIInChI=1S/C41H29ClO4S2/c43-42(44,45)46-48-39(32-20-10-3-11-21-32)28-36(29-40(48)33-22-12-4-13-23-33)41(34-24-14-5-15-25-34)35-26-37(30-16-6-1-7-17-30)47-38(27-35)31-18-8-2-9-19-31/h1-29H
InChIKeyKONGNAIESMCECT-UHFFFAOYSA-N
MW685.27 g/mol
LogP7.57
Rot. Bonds8

About [4-[(2,6-diphenylthiopyran-4-ylidene)-phenylmethyl]-2,6-diphenylthiopyran-1-yl] perchlorate

[4-[(2,6-diphenylthiopyran-4-ylidene)-phenylmethyl]-2,6-diphenylthiopyran-1-yl] perchlorate (PubChem CID 134911046) has the molecular formula C41H29ClO4S2 and a molecular weight of 685.27 g/mol. Its IUPAC name is [4-[(2,6-diphenylthiopyran-4-ylidene)-phenylmethyl]-2,6-diphenylthiopyran-1-yl] perchlorate.

Molecular Properties

Compound Name[4-[(2,6-diphenylthiopyran-4-ylidene)-phenylmethyl]-2,6-diphenylthiopyran-1-yl] perchlorate
PubChem CID134911046
Molecular FormulaC41H29ClO4S2
Molecular Weight685.27 g/mol
Exact Mass684.12
IUPAC Name[4-[(2,6-diphenylthiopyran-4-ylidene)-phenylmethyl]-2,6-diphenylthiopyran-1-yl] perchlorate
SMILES[O-][Cl+3]([O-])([O-])OS1=C(c2ccccc2)C=C(C(=C2C=C(c3ccccc3)SC(c3ccccc3)=C2)c2ccccc2)C=C1c1ccccc1
InChIInChI=1S/C41H29ClO4S2/c43-42(44,45)46-48-39(32-20-10-3-11-21-32)28-36(29-40(48)33-22-12-4-13-23-33)41(34-24-14-5-15-25-34)35-26-37(30-16-6-1-7-17-30)47-38(27-35)31-18-8-2-9-19-31/h1-29H
InChIKeyKONGNAIESMCECT-UHFFFAOYSA-N
XLogP7.57
TPSA78.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.27
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-benzhydrylidene-2,6-diphenylthiopyran
CID 13110816
[4-[4-(methylamino)phenyl]-2,6-diphenylthiopyran-1-yl] perchlorate
CID 134911230
(3,5-diphenyl-1,4λ4-dithia-2-azacyclopenta-2,4-dien-4-yl) perchlorate
CID 134909932
(3,5-diphenyl-1λ4,2-dithiacyclopenta-3,5-dien-1-yl)-diiodo-λ3-iodane
CID 134908547
[3,5-bis(4-methylphenyl)-1λ4,2-dithiacyclopenta-3,5-dien-1-yl] perchlorate
CID 134908943
[5-[(E)-2-(4-methylphenyl)ethenyl]-3-phenyl-1λ4,2-dithiacyclopenta-3,5-dien-1-yl] perchlorate
CID 134908558
[4-[(2,6-diphenylthiopyran-4-ylidene)methyl]-2,6-diphenylselenopyran-1-yl] perchlorate
CID 134910980
(3-benzhydrylidenecyclopenta-1,4-dien-1-yl)benzene
CID 22327814
2-[1-(2,6-diphenylthiopyran-4-ylidene)ethyl]-3,4-dihydroxycyclobutan-1-one
CID 142364034
dimethyl-[4-(2-phenyl-6-pyrimidin-2-ylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]azanium perchlorate
CID 20531380
3-(2,6-diphenylthiopyran-4-ylidene)-5-phenyl-1H-pyrrol-2-one
CID 162715481
4-benzhydrylidene-10-propan-2-ylidenetricyclo[5.2.1.02,6]deca-2,5-diene
CID 117069727

Frequently Asked Questions

What is the IUPAC name of [4-[(2,6-diphenylthiopyran-4-ylidene)-phenylmethyl]-2,6-diphenylthiopyran-1-yl] perchlorate?
The IUPAC name of [4-[(2,6-diphenylthiopyran-4-ylidene)-phenylmethyl]-2,6-diphenylthiopyran-1-yl] perchlorate (CID 134911046) is [4-[(2,6-diphenylthiopyran-4-ylidene)-phenylmethyl]-2,6-diphenylthiopyran-1-yl] perchlorate.
What is the SMILES notation for [4-[(2,6-diphenylthiopyran-4-ylidene)-phenylmethyl]-2,6-diphenylthiopyran-1-yl] perchlorate?
The canonical SMILES for [4-[(2,6-diphenylthiopyran-4-ylidene)-phenylmethyl]-2,6-diphenylthiopyran-1-yl] perchlorate is [O-][Cl+3]([O-])([O-])OS1=C(c2ccccc2)C=C(C(=C2C=C(c3ccccc3)SC(c3ccccc3)=C2)c2ccccc2)C=C1c1ccccc1.
What is the InChIKey of [4-[(2,6-diphenylthiopyran-4-ylidene)-phenylmethyl]-2,6-diphenylthiopyran-1-yl] perchlorate?
The InChIKey is KONGNAIESMCECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H29ClO4S2/c43-42(44,45)46-48-39(32-20-10-3-11-21-32)28-36(29-40(48)33-22-12-4-13-23-33)41(34-24-14-5-15-25-34)35-26-37(30-16-6-1-7-17-30)47-38(27-35)31-18-8-2-9-19-31/h1-29H.
What are the key properties of [4-[(2,6-diphenylthiopyran-4-ylidene)-phenylmethyl]-2,6-diphenylthiopyran-1-yl] perchlorate?
[4-[(2,6-diphenylthiopyran-4-ylidene)-phenylmethyl]-2,6-diphenylthiopyran-1-yl] perchlorate has a molecular weight of 685.27 g/mol, XLogP of 7.57, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,6-diphenylthiopyran-4-ylidene)-phenylmethyl]-2,6-diphenylthiopyran-1-yl] perchlorate is sourced from PubChem (CID 134911046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).