4-[[4-bis[[4-(buta-1,3-dienylcarbamoyl)phenyl]sulfanyl]bismuthanylphenyl]-[4-(buta-1,3-dienylcarbamoyl)phenyl]sulfanylbismuthanyl]sulfanyl-N-buta-1,3-dienylbenzamide

C50H44Bi2N4O4S4 — CID 172708917

IUPAC4-[[4-bis[[4-(buta-1,3-dienylcarbamoyl)phenyl]sulfanyl]bismuthanylphenyl]-[4-(buta-1,3-dienylcarbamoyl)phenyl]sulfanylbismuthanyl]sulfanyl-N-buta-1,3-dienylbenzamide
SMILESC=CC=CNC(=O)c1ccc(S[Bi](Sc2ccc(C(=O)NC=CC=C)cc2)c2ccc([Bi](Sc3ccc(C(=O)NC=CC=C)cc3)Sc3ccc(C(=O)NC=CC=C)cc3)cc2)cc1
InChIInChI=1S/4C11H11NOS.C6H4.2Bi/c4*1-2-3-8-12-11(13)9-4-6-10(14)7-5-9;1-2-4-6-5-3-1;;/h4*2-8,14H,1H2,(H,12,13);1-2,5-6H;;/q;;;;;2*+2/p-4
InChIKeyDZBKRTMXNIMDHQ-UHFFFAOYSA-J
MW1311.15 g/mol
LogP9.96
Rot. Bonds22

About 4-[[4-bis[[4-(buta-1,3-dienylcarbamoyl)phenyl]sulfanyl]bismuthanylphenyl]-[4-(buta-1,3-dienylcarbamoyl)phenyl]sulfanylbismuthanyl]sulfanyl-N-buta-1,3-dienylbenzamide

4-[[4-bis[[4-(buta-1,3-dienylcarbamoyl)phenyl]sulfanyl]bismuthanylphenyl]-[4-(buta-1,3-dienylcarbamoyl)phenyl]sulfanylbismuthanyl]sulfanyl-N-buta-1,3-dienylbenzamide (PubChem CID 172708917) has the molecular formula C50H44Bi2N4O4S4 and a molecular weight of 1311.15 g/mol. Its IUPAC name is 4-[[4-bis[[4-(buta-1,3-dienylcarbamoyl)phenyl]sulfanyl]bismuthanylphenyl]-[4-(buta-1,3-dienylcarbamoyl)phenyl]sulfanylbismuthanyl]sulfanyl-N-buta-1,3-dienylbenzamide.

Molecular Properties

Compound Name4-[[4-bis[[4-(buta-1,3-dienylcarbamoyl)phenyl]sulfanyl]bismuthanylphenyl]-[4-(buta-1,3-dienylcarbamoyl)phenyl]sulfanylbismuthanyl]sulfanyl-N-buta-1,3-dienylbenzamide
PubChem CID172708917
Molecular FormulaC50H44Bi2N4O4S4
Molecular Weight1311.15 g/mol
Exact Mass1310.19
IUPAC Name4-[[4-bis[[4-(buta-1,3-dienylcarbamoyl)phenyl]sulfanyl]bismuthanylphenyl]-[4-(buta-1,3-dienylcarbamoyl)phenyl]sulfanylbismuthanyl]sulfanyl-N-buta-1,3-dienylbenzamide
SMILESC=CC=CNC(=O)c1ccc(S[Bi](Sc2ccc(C(=O)NC=CC=C)cc2)c2ccc([Bi](Sc3ccc(C(=O)NC=CC=C)cc3)Sc3ccc(C(=O)NC=CC=C)cc3)cc2)cc1
InChIInChI=1S/4C11H11NOS.C6H4.2Bi/c4*1-2-3-8-12-11(13)9-4-6-10(14)7-5-9;1-2-4-6-5-3-1;;/h4*2-8,14H,1H2,(H,12,13);1-2,5-6H;;/q;;;;;2*+2/p-4
InChIKeyDZBKRTMXNIMDHQ-UHFFFAOYSA-J
XLogP9.96
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001311.15
LogP ≤ 59.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-bis[[4-(buta-1,3-dienylcarbamoyl)phenyl]sulfanyl]bismuthanylphenyl]-[4-(buta-1,3-dienylcarbamoyl)phenyl]sulfanylbismuthanyl]sulfanyl-N-buta-1,3-dienylbenzamide?
The IUPAC name of 4-[[4-bis[[4-(buta-1,3-dienylcarbamoyl)phenyl]sulfanyl]bismuthanylphenyl]-[4-(buta-1,3-dienylcarbamoyl)phenyl]sulfanylbismuthanyl]sulfanyl-N-buta-1,3-dienylbenzamide (CID 172708917) is 4-[[4-bis[[4-(buta-1,3-dienylcarbamoyl)phenyl]sulfanyl]bismuthanylphenyl]-[4-(buta-1,3-dienylcarbamoyl)phenyl]sulfanylbismuthanyl]sulfanyl-N-buta-1,3-dienylbenzamide.
What is the SMILES notation for 4-[[4-bis[[4-(buta-1,3-dienylcarbamoyl)phenyl]sulfanyl]bismuthanylphenyl]-[4-(buta-1,3-dienylcarbamoyl)phenyl]sulfanylbismuthanyl]sulfanyl-N-buta-1,3-dienylbenzamide?
The canonical SMILES for 4-[[4-bis[[4-(buta-1,3-dienylcarbamoyl)phenyl]sulfanyl]bismuthanylphenyl]-[4-(buta-1,3-dienylcarbamoyl)phenyl]sulfanylbismuthanyl]sulfanyl-N-buta-1,3-dienylbenzamide is C=CC=CNC(=O)c1ccc(S[Bi](Sc2ccc(C(=O)NC=CC=C)cc2)c2ccc([Bi](Sc3ccc(C(=O)NC=CC=C)cc3)Sc3ccc(C(=O)NC=CC=C)cc3)cc2)cc1.
What is the InChIKey of 4-[[4-bis[[4-(buta-1,3-dienylcarbamoyl)phenyl]sulfanyl]bismuthanylphenyl]-[4-(buta-1,3-dienylcarbamoyl)phenyl]sulfanylbismuthanyl]sulfanyl-N-buta-1,3-dienylbenzamide?
The InChIKey is DZBKRTMXNIMDHQ-UHFFFAOYSA-J. The full InChI is InChI=1S/4C11H11NOS.C6H4.2Bi/c4*1-2-3-8-12-11(13)9-4-6-10(14)7-5-9;1-2-4-6-5-3-1;;/h4*2-8,14H,1H2,(H,12,13);1-2,5-6H;;/q;;;;;2*+2/p-4.
What are the key properties of 4-[[4-bis[[4-(buta-1,3-dienylcarbamoyl)phenyl]sulfanyl]bismuthanylphenyl]-[4-(buta-1,3-dienylcarbamoyl)phenyl]sulfanylbismuthanyl]sulfanyl-N-buta-1,3-dienylbenzamide?
4-[[4-bis[[4-(buta-1,3-dienylcarbamoyl)phenyl]sulfanyl]bismuthanylphenyl]-[4-(buta-1,3-dienylcarbamoyl)phenyl]sulfanylbismuthanyl]sulfanyl-N-buta-1,3-dienylbenzamide has a molecular weight of 1311.15 g/mol, XLogP of 9.96, 22 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-bis[[4-(buta-1,3-dienylcarbamoyl)phenyl]sulfanyl]bismuthanylphenyl]-[4-(buta-1,3-dienylcarbamoyl)phenyl]sulfanylbismuthanyl]sulfanyl-N-buta-1,3-dienylbenzamide is sourced from PubChem (CID 172708917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).