[4-(7-acetyl-9,9-dimethylfluoren-2-yl)sulfanyl-3-methoxyphenyl]-(9,9-dimethylfluoren-2-yl)-(2-methoxyphenyl)sulfanium

C46H41O3S2+ — CID 156683379

IUPAC[4-(7-acetyl-9,9-dimethylfluoren-2-yl)sulfanyl-3-methoxyphenyl]-(9,9-dimethylfluoren-2-yl)-(2-methoxyphenyl)sulfanium
SMILESCOc1cc([S+](c2ccc3c(c2)C(C)(C)c2ccccc2-3)c2ccccc2OC)ccc1Sc1ccc2c(c1)C(C)(C)c1cc(C(C)=O)ccc1-2
InChIInChI=1S/C46H41O3S2/c1-28(47)29-16-20-34-35-21-17-30(25-39(35)46(4,5)38(34)24-29)50-43-23-19-32(27-42(43)49-7)51(44-15-11-10-14-41(44)48-6)31-18-22-36-33-12-8-9-13-37(33)45(2,3)40(36)26-31/h8-27H,1-7H3/q+1
InChIKeyHUYFCCMSOOANFR-UHFFFAOYSA-N
MW705.97 g/mol
LogP11.77
Rot. Bonds8

About [4-(7-acetyl-9,9-dimethylfluoren-2-yl)sulfanyl-3-methoxyphenyl]-(9,9-dimethylfluoren-2-yl)-(2-methoxyphenyl)sulfanium

[4-(7-acetyl-9,9-dimethylfluoren-2-yl)sulfanyl-3-methoxyphenyl]-(9,9-dimethylfluoren-2-yl)-(2-methoxyphenyl)sulfanium (PubChem CID 156683379) has the molecular formula C46H41O3S2+ and a molecular weight of 705.97 g/mol. Its IUPAC name is [4-(7-acetyl-9,9-dimethylfluoren-2-yl)sulfanyl-3-methoxyphenyl]-(9,9-dimethylfluoren-2-yl)-(2-methoxyphenyl)sulfanium.

Molecular Properties

Compound Name[4-(7-acetyl-9,9-dimethylfluoren-2-yl)sulfanyl-3-methoxyphenyl]-(9,9-dimethylfluoren-2-yl)-(2-methoxyphenyl)sulfanium
PubChem CID156683379
Molecular FormulaC46H41O3S2+
Molecular Weight705.97 g/mol
Exact Mass705.25
IUPAC Name[4-(7-acetyl-9,9-dimethylfluoren-2-yl)sulfanyl-3-methoxyphenyl]-(9,9-dimethylfluoren-2-yl)-(2-methoxyphenyl)sulfanium
SMILESCOc1cc([S+](c2ccc3c(c2)C(C)(C)c2ccccc2-3)c2ccccc2OC)ccc1Sc1ccc2c(c1)C(C)(C)c1cc(C(C)=O)ccc1-2
InChIInChI=1S/C46H41O3S2/c1-28(47)29-16-20-34-35-21-17-30(25-39(35)46(4,5)38(34)24-29)50-43-23-19-32(27-42(43)49-7)51(44-15-11-10-14-41(44)48-6)31-18-22-36-33-12-8-9-13-37(33)45(2,3)40(36)26-31/h8-27H,1-7H3/q+1
InChIKeyHUYFCCMSOOANFR-UHFFFAOYSA-N
XLogP11.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.97
LogP ≤ 511.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(7-acetyl-9,9-dimethylfluoren-2-yl)sulfanyl-3-methoxyphenyl]-(9,9-dimethylfluoren-2-yl)-(2-methoxyphenyl)sulfanium?
The IUPAC name of [4-(7-acetyl-9,9-dimethylfluoren-2-yl)sulfanyl-3-methoxyphenyl]-(9,9-dimethylfluoren-2-yl)-(2-methoxyphenyl)sulfanium (CID 156683379) is [4-(7-acetyl-9,9-dimethylfluoren-2-yl)sulfanyl-3-methoxyphenyl]-(9,9-dimethylfluoren-2-yl)-(2-methoxyphenyl)sulfanium.
What is the SMILES notation for [4-(7-acetyl-9,9-dimethylfluoren-2-yl)sulfanyl-3-methoxyphenyl]-(9,9-dimethylfluoren-2-yl)-(2-methoxyphenyl)sulfanium?
The canonical SMILES for [4-(7-acetyl-9,9-dimethylfluoren-2-yl)sulfanyl-3-methoxyphenyl]-(9,9-dimethylfluoren-2-yl)-(2-methoxyphenyl)sulfanium is COc1cc([S+](c2ccc3c(c2)C(C)(C)c2ccccc2-3)c2ccccc2OC)ccc1Sc1ccc2c(c1)C(C)(C)c1cc(C(C)=O)ccc1-2.
What is the InChIKey of [4-(7-acetyl-9,9-dimethylfluoren-2-yl)sulfanyl-3-methoxyphenyl]-(9,9-dimethylfluoren-2-yl)-(2-methoxyphenyl)sulfanium?
The InChIKey is HUYFCCMSOOANFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H41O3S2/c1-28(47)29-16-20-34-35-21-17-30(25-39(35)46(4,5)38(34)24-29)50-43-23-19-32(27-42(43)49-7)51(44-15-11-10-14-41(44)48-6)31-18-22-36-33-12-8-9-13-37(33)45(2,3)40(36)26-31/h8-27H,1-7H3/q+1.
What are the key properties of [4-(7-acetyl-9,9-dimethylfluoren-2-yl)sulfanyl-3-methoxyphenyl]-(9,9-dimethylfluoren-2-yl)-(2-methoxyphenyl)sulfanium?
[4-(7-acetyl-9,9-dimethylfluoren-2-yl)sulfanyl-3-methoxyphenyl]-(9,9-dimethylfluoren-2-yl)-(2-methoxyphenyl)sulfanium has a molecular weight of 705.97 g/mol, XLogP of 11.77, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7-acetyl-9,9-dimethylfluoren-2-yl)sulfanyl-3-methoxyphenyl]-(9,9-dimethylfluoren-2-yl)-(2-methoxyphenyl)sulfanium is sourced from PubChem (CID 156683379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).