[3,5-bis[bis(cyclohex-2-en-1-ylsulfanyl)bismuthanyl]phenyl]-bis(cyclohex-2-en-1-ylsulfanyl)bismuthane

C42H57Bi3S6 — CID 172691226

IUPAC[3,5-bis[bis(cyclohex-2-en-1-ylsulfanyl)bismuthanyl]phenyl]-bis(cyclohex-2-en-1-ylsulfanyl)bismuthane
SMILESC1=CC(S[Bi](SC2C=CCCC2)c2cc([Bi](SC3C=CCCC3)SC3C=CCCC3)cc([Bi](SC3C=CCCC3)SC3C=CCCC3)c2)CCC1
InChIInChI=1S/6C6H10S.C6H3.3Bi/c6*7-6-4-2-1-3-5-6;1-2-4-6-5-3-1;;;/h6*2,4,6-7H,1,3,5H2;1,4-5H;;;/q;;;;;;;3*+2/p-6
InChIKeyBRYRWVFMAARQAZ-UHFFFAOYSA-H
MW1381.26 g/mol
LogP11.82
Rot. Bonds15

About [3,5-bis[bis(cyclohex-2-en-1-ylsulfanyl)bismuthanyl]phenyl]-bis(cyclohex-2-en-1-ylsulfanyl)bismuthane

[3,5-bis[bis(cyclohex-2-en-1-ylsulfanyl)bismuthanyl]phenyl]-bis(cyclohex-2-en-1-ylsulfanyl)bismuthane (PubChem CID 172691226) has the molecular formula C42H57Bi3S6 and a molecular weight of 1381.26 g/mol. Its IUPAC name is [3,5-bis[bis(cyclohex-2-en-1-ylsulfanyl)bismuthanyl]phenyl]-bis(cyclohex-2-en-1-ylsulfanyl)bismuthane.

Molecular Properties

Compound Name[3,5-bis[bis(cyclohex-2-en-1-ylsulfanyl)bismuthanyl]phenyl]-bis(cyclohex-2-en-1-ylsulfanyl)bismuthane
PubChem CID172691226
Molecular FormulaC42H57Bi3S6
Molecular Weight1381.26 g/mol
Exact Mass1380.22
IUPAC Name[3,5-bis[bis(cyclohex-2-en-1-ylsulfanyl)bismuthanyl]phenyl]-bis(cyclohex-2-en-1-ylsulfanyl)bismuthane
SMILESC1=CC(S[Bi](SC2C=CCCC2)c2cc([Bi](SC3C=CCCC3)SC3C=CCCC3)cc([Bi](SC3C=CCCC3)SC3C=CCCC3)c2)CCC1
InChIInChI=1S/6C6H10S.C6H3.3Bi/c6*7-6-4-2-1-3-5-6;1-2-4-6-5-3-1;;;/h6*2,4,6-7H,1,3,5H2;1,4-5H;;;/q;;;;;;;3*+2/p-6
InChIKeyBRYRWVFMAARQAZ-UHFFFAOYSA-H
XLogP11.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001381.26
LogP ≤ 511.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 86120832
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CID 114620083
5-cyclohex-2-en-1-ylsulfanyl-2-fluorobenzoic acid
CID 114619605
1-[(1S)-cyclohex-2-en-1-yl]sulfanyl-4-methoxybenzene
CID 138984037
5-cyclohex-2-en-1-ylsulfanylpyridin-2-amine
CID 114620088
6-cyclohex-2-en-1-ylsulfanylpyridin-3-amine
CID 114620087
4-amino-2-cyclohex-2-en-1-ylsulfanyl-1H-pyrimidin-6-one
CID 137003581
[3,5-bis[di(cyclohept-2-en-1-yloxy)bismuthanyl]phenyl]-di(cyclohept-2-en-1-yloxy)bismuthane
CID 172704484
2-amino-6-cyclohex-2-en-1-ylsulfanylpyridine-3,5-dicarbonitrile
CID 5229920
2-cyclohex-2-en-1-ylsulfanylpyridine-4-carboxylic acid
CID 114619584
N-[(4-cyclohex-2-en-1-ylsulfanylphenyl)methyl]cyclopropanamine
CID 114620848

Frequently Asked Questions

What is the IUPAC name of [3,5-bis[bis(cyclohex-2-en-1-ylsulfanyl)bismuthanyl]phenyl]-bis(cyclohex-2-en-1-ylsulfanyl)bismuthane?
The IUPAC name of [3,5-bis[bis(cyclohex-2-en-1-ylsulfanyl)bismuthanyl]phenyl]-bis(cyclohex-2-en-1-ylsulfanyl)bismuthane (CID 172691226) is [3,5-bis[bis(cyclohex-2-en-1-ylsulfanyl)bismuthanyl]phenyl]-bis(cyclohex-2-en-1-ylsulfanyl)bismuthane.
What is the SMILES notation for [3,5-bis[bis(cyclohex-2-en-1-ylsulfanyl)bismuthanyl]phenyl]-bis(cyclohex-2-en-1-ylsulfanyl)bismuthane?
The canonical SMILES for [3,5-bis[bis(cyclohex-2-en-1-ylsulfanyl)bismuthanyl]phenyl]-bis(cyclohex-2-en-1-ylsulfanyl)bismuthane is C1=CC(S[Bi](SC2C=CCCC2)c2cc([Bi](SC3C=CCCC3)SC3C=CCCC3)cc([Bi](SC3C=CCCC3)SC3C=CCCC3)c2)CCC1.
What is the InChIKey of [3,5-bis[bis(cyclohex-2-en-1-ylsulfanyl)bismuthanyl]phenyl]-bis(cyclohex-2-en-1-ylsulfanyl)bismuthane?
The InChIKey is BRYRWVFMAARQAZ-UHFFFAOYSA-H. The full InChI is InChI=1S/6C6H10S.C6H3.3Bi/c6*7-6-4-2-1-3-5-6;1-2-4-6-5-3-1;;;/h6*2,4,6-7H,1,3,5H2;1,4-5H;;;/q;;;;;;;3*+2/p-6.
What are the key properties of [3,5-bis[bis(cyclohex-2-en-1-ylsulfanyl)bismuthanyl]phenyl]-bis(cyclohex-2-en-1-ylsulfanyl)bismuthane?
[3,5-bis[bis(cyclohex-2-en-1-ylsulfanyl)bismuthanyl]phenyl]-bis(cyclohex-2-en-1-ylsulfanyl)bismuthane has a molecular weight of 1381.26 g/mol, XLogP of 11.82, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis[bis(cyclohex-2-en-1-ylsulfanyl)bismuthanyl]phenyl]-bis(cyclohex-2-en-1-ylsulfanyl)bismuthane is sourced from PubChem (CID 172691226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).