3-[6,12-bis(sulfanylmethyl)-6,12-dihydroindeno[1,2-b]fluoren-3-yl]-6,12-dihydroindeno[1,2-b]fluorene-6,12-dithiol

C42H30S4 — CID 126481536

IUPAC3-[6,12-bis(sulfanylmethyl)-6,12-dihydroindeno[1,2-b]fluoren-3-yl]-6,12-dihydroindeno[1,2-b]fluorene-6,12-dithiol
SMILESSCC1c2ccccc2-c2cc3c(cc21)-c1cc(-c2ccc4c(c2)-c2cc5c(cc2C4S)-c2ccccc2C5S)ccc1C3CS
InChIInChI=1S/C42H30S4/c43-19-39-24-6-2-1-5-23(24)31-15-36-33(16-35(31)39)29-13-21(9-11-26(29)40(36)20-44)22-10-12-28-30(14-22)34-18-37-32(17-38(34)42(28)46)25-7-3-4-8-27(25)41(37)45/h1-18,39-46H,19-20H2
InChIKeyGQOGKRWXIXGAPN-UHFFFAOYSA-N
MW662.97 g/mol
LogP11.44
Rot. Bonds3

About 3-[6,12-bis(sulfanylmethyl)-6,12-dihydroindeno[1,2-b]fluoren-3-yl]-6,12-dihydroindeno[1,2-b]fluorene-6,12-dithiol

3-[6,12-bis(sulfanylmethyl)-6,12-dihydroindeno[1,2-b]fluoren-3-yl]-6,12-dihydroindeno[1,2-b]fluorene-6,12-dithiol (PubChem CID 126481536) has the molecular formula C42H30S4 and a molecular weight of 662.97 g/mol. Its IUPAC name is 3-[6,12-bis(sulfanylmethyl)-6,12-dihydroindeno[1,2-b]fluoren-3-yl]-6,12-dihydroindeno[1,2-b]fluorene-6,12-dithiol.

Molecular Properties

Compound Name3-[6,12-bis(sulfanylmethyl)-6,12-dihydroindeno[1,2-b]fluoren-3-yl]-6,12-dihydroindeno[1,2-b]fluorene-6,12-dithiol
PubChem CID126481536
Molecular FormulaC42H30S4
Molecular Weight662.97 g/mol
Exact Mass662.12
IUPAC Name3-[6,12-bis(sulfanylmethyl)-6,12-dihydroindeno[1,2-b]fluoren-3-yl]-6,12-dihydroindeno[1,2-b]fluorene-6,12-dithiol
SMILESSCC1c2ccccc2-c2cc3c(cc21)-c1cc(-c2ccc4c(c2)-c2cc5c(cc2C4S)-c2ccccc2C5S)ccc1C3CS
InChIInChI=1S/C42H30S4/c43-19-39-24-6-2-1-5-23(24)31-15-36-33(16-35(31)39)29-13-21(9-11-26(29)40(36)20-44)22-10-12-28-30(14-22)34-18-37-32(17-38(34)42(28)46)25-7-3-4-8-27(25)41(37)45/h1-18,39-46H,19-20H2
InChIKeyGQOGKRWXIXGAPN-UHFFFAOYSA-N
XLogP11.44
TPSA0.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.97
LogP ≤ 511.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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9-naphthalen-1-yl-3-[4-[(4-phenylphenyl)methyl]phenyl]-9H-fluorene
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9-[4-[3-[3-[4-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]phenyl]-9H-fluorene
CID 58556073
10-[3-(9H-carbazol-3-yl)phenyl]-4a,12b-dihydrophenanthro[9,10-b]pyrazine
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9-fluoro-9H-fluorene
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CID 163893418
CID 163893418
2-methyl-9-[2-(2-methyl-9H-fluoren-9-yl)ethyl]-9H-fluorene
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Frequently Asked Questions

What is the IUPAC name of 3-[6,12-bis(sulfanylmethyl)-6,12-dihydroindeno[1,2-b]fluoren-3-yl]-6,12-dihydroindeno[1,2-b]fluorene-6,12-dithiol?
The IUPAC name of 3-[6,12-bis(sulfanylmethyl)-6,12-dihydroindeno[1,2-b]fluoren-3-yl]-6,12-dihydroindeno[1,2-b]fluorene-6,12-dithiol (CID 126481536) is 3-[6,12-bis(sulfanylmethyl)-6,12-dihydroindeno[1,2-b]fluoren-3-yl]-6,12-dihydroindeno[1,2-b]fluorene-6,12-dithiol.
What is the SMILES notation for 3-[6,12-bis(sulfanylmethyl)-6,12-dihydroindeno[1,2-b]fluoren-3-yl]-6,12-dihydroindeno[1,2-b]fluorene-6,12-dithiol?
The canonical SMILES for 3-[6,12-bis(sulfanylmethyl)-6,12-dihydroindeno[1,2-b]fluoren-3-yl]-6,12-dihydroindeno[1,2-b]fluorene-6,12-dithiol is SCC1c2ccccc2-c2cc3c(cc21)-c1cc(-c2ccc4c(c2)-c2cc5c(cc2C4S)-c2ccccc2C5S)ccc1C3CS.
What is the InChIKey of 3-[6,12-bis(sulfanylmethyl)-6,12-dihydroindeno[1,2-b]fluoren-3-yl]-6,12-dihydroindeno[1,2-b]fluorene-6,12-dithiol?
The InChIKey is GQOGKRWXIXGAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30S4/c43-19-39-24-6-2-1-5-23(24)31-15-36-33(16-35(31)39)29-13-21(9-11-26(29)40(36)20-44)22-10-12-28-30(14-22)34-18-37-32(17-38(34)42(28)46)25-7-3-4-8-27(25)41(37)45/h1-18,39-46H,19-20H2.
What are the key properties of 3-[6,12-bis(sulfanylmethyl)-6,12-dihydroindeno[1,2-b]fluoren-3-yl]-6,12-dihydroindeno[1,2-b]fluorene-6,12-dithiol?
3-[6,12-bis(sulfanylmethyl)-6,12-dihydroindeno[1,2-b]fluoren-3-yl]-6,12-dihydroindeno[1,2-b]fluorene-6,12-dithiol has a molecular weight of 662.97 g/mol, XLogP of 11.44, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6,12-bis(sulfanylmethyl)-6,12-dihydroindeno[1,2-b]fluoren-3-yl]-6,12-dihydroindeno[1,2-b]fluorene-6,12-dithiol is sourced from PubChem (CID 126481536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).