4-[[3,5-bis[bis[[4-(ethenylcarbamoyl)phenyl]sulfanyl]bismuthanyl]phenyl]-[4-(ethenylcarbamoyl)phenyl]sulfanylbismuthanyl]sulfanyl-N-ethenylbenzamide

C60H51Bi3N6O6S6 — CID 172762431

IUPAC4-[[3,5-bis[bis[[4-(ethenylcarbamoyl)phenyl]sulfanyl]bismuthanyl]phenyl]-[4-(ethenylcarbamoyl)phenyl]sulfanylbismuthanyl]sulfanyl-N-ethenylbenzamide
SMILESC=CNC(=O)c1ccc(S[Bi](Sc2ccc(C(=O)NC=C)cc2)c2cc([Bi](Sc3ccc(C(=O)NC=C)cc3)Sc3ccc(C(=O)NC=C)cc3)cc([Bi](Sc3ccc(C(=O)NC=C)cc3)Sc3ccc(C(=O)NC=C)cc3)c2)cc1
InChIInChI=1S/6C9H9NOS.C6H3.3Bi/c6*1-2-10-9(11)7-3-5-8(12)6-4-7;1-2-4-6-5-3-1;;;/h6*2-6,12H,1H2,(H,10,11);1,4-5H;;;/q;;;;;;;3*+2/p-6
InChIKeyLWEKTAAWKTUVNT-UHFFFAOYSA-H
MW1771.45 g/mol
LogP10.77
Rot. Bonds27

About 4-[[3,5-bis[bis[[4-(ethenylcarbamoyl)phenyl]sulfanyl]bismuthanyl]phenyl]-[4-(ethenylcarbamoyl)phenyl]sulfanylbismuthanyl]sulfanyl-N-ethenylbenzamide

4-[[3,5-bis[bis[[4-(ethenylcarbamoyl)phenyl]sulfanyl]bismuthanyl]phenyl]-[4-(ethenylcarbamoyl)phenyl]sulfanylbismuthanyl]sulfanyl-N-ethenylbenzamide (PubChem CID 172762431) has the molecular formula C60H51Bi3N6O6S6 and a molecular weight of 1771.45 g/mol. Its IUPAC name is 4-[[3,5-bis[bis[[4-(ethenylcarbamoyl)phenyl]sulfanyl]bismuthanyl]phenyl]-[4-(ethenylcarbamoyl)phenyl]sulfanylbismuthanyl]sulfanyl-N-ethenylbenzamide.

Molecular Properties

Compound Name4-[[3,5-bis[bis[[4-(ethenylcarbamoyl)phenyl]sulfanyl]bismuthanyl]phenyl]-[4-(ethenylcarbamoyl)phenyl]sulfanylbismuthanyl]sulfanyl-N-ethenylbenzamide
PubChem CID172762431
Molecular FormulaC60H51Bi3N6O6S6
Molecular Weight1771.45 g/mol
Exact Mass1770.16
IUPAC Name4-[[3,5-bis[bis[[4-(ethenylcarbamoyl)phenyl]sulfanyl]bismuthanyl]phenyl]-[4-(ethenylcarbamoyl)phenyl]sulfanylbismuthanyl]sulfanyl-N-ethenylbenzamide
SMILESC=CNC(=O)c1ccc(S[Bi](Sc2ccc(C(=O)NC=C)cc2)c2cc([Bi](Sc3ccc(C(=O)NC=C)cc3)Sc3ccc(C(=O)NC=C)cc3)cc([Bi](Sc3ccc(C(=O)NC=C)cc3)Sc3ccc(C(=O)NC=C)cc3)c2)cc1
InChIInChI=1S/6C9H9NOS.C6H3.3Bi/c6*1-2-10-9(11)7-3-5-8(12)6-4-7;1-2-4-6-5-3-1;;;/h6*2-6,12H,1H2,(H,10,11);1,4-5H;;;/q;;;;;;;3*+2/p-6
InChIKeyLWEKTAAWKTUVNT-UHFFFAOYSA-H
XLogP10.77
TPSA174.60 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001771.45
LogP ≤ 510.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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Related Compounds

N-[(4-sulfamoylphenyl)methyl]-2-[[2-[(4-sulfamoylphenyl)methylcarbamoyl]phenyl]disulfanyl]benzamide
CID 465369
N-benzyl-2-[[2-(benzylcarbamoyl)phenyl]disulfanyl]benzamide
CID 465360
1,19-Bis[(phenyl)methyl]-1,19-bis[(4-methylphenyl)sulfonyl]-6,14-bis(benzoyl)-1,6,14,19-tetraazanonadecane
CID 19757890
1,19-Bis[(4-methylphenyl)sulfonyl]-6,14-bis(benzoyl)-1,6,14,19-tetraazanonadecane
CID 19757919
N,N-dibenzyl-2-[[2-(dibenzylcarbamoyl)phenyl]disulfanyl]benzamide
CID 87179307
N,N-dibenzyl-4-[[4-(dibenzylcarbamoyl)phenyl]disulfanyl]benzamide
CID 87179308
benzenecarbothioic S-acid;S-[4-(benzylamino)-2,3-dimethyl-4-oxobutan-2-yl]sulfanyl benzenecarbothioate;N-benzyl-2,3-dimethyl-3-nitrososulfanylbutanamide;N-benzyl-2,3-dimethyl-3-sulfanylbutanamide
CID 157942406
4-[[3,5-bis[bis[[4-(buta-1,3-dienylcarbamoyl)phenyl]sulfanyl]stibanyl]phenyl]-[4-(buta-1,3-dienylcarbamoyl)phenyl]sulfanylstibanyl]sulfanyl-N-buta-1,3-dienylbenzamide
CID 172697066
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
4-[[3,5-bis[bis[[4-(ethenylcarbamoyl)phenyl]sulfanyl]stibanyl]phenyl]-[4-(ethenylcarbamoyl)phenyl]sulfanylstibanyl]sulfanyl-N-ethenylbenzamide
CID 172712285
4-[[3,5-bis[bis[4-(ethenylcarbamoyl)phenyl]bismuthanyl]phenyl]-[4-(ethenylcarbamoyl)phenyl]bismuthanyl]-N-ethenylbenzamide
CID 172726449
4-[[4-bis[4-(buta-1,3-dienylcarbamoyl)phenyl]bismuthanylphenyl]-[4-(buta-1,3-dienylcarbamoyl)phenyl]bismuthanyl]-N-buta-1,3-dienylbenzamide
CID 172733908

Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-bis[bis[[4-(ethenylcarbamoyl)phenyl]sulfanyl]bismuthanyl]phenyl]-[4-(ethenylcarbamoyl)phenyl]sulfanylbismuthanyl]sulfanyl-N-ethenylbenzamide?
The IUPAC name of 4-[[3,5-bis[bis[[4-(ethenylcarbamoyl)phenyl]sulfanyl]bismuthanyl]phenyl]-[4-(ethenylcarbamoyl)phenyl]sulfanylbismuthanyl]sulfanyl-N-ethenylbenzamide (CID 172762431) is 4-[[3,5-bis[bis[[4-(ethenylcarbamoyl)phenyl]sulfanyl]bismuthanyl]phenyl]-[4-(ethenylcarbamoyl)phenyl]sulfanylbismuthanyl]sulfanyl-N-ethenylbenzamide.
What is the SMILES notation for 4-[[3,5-bis[bis[[4-(ethenylcarbamoyl)phenyl]sulfanyl]bismuthanyl]phenyl]-[4-(ethenylcarbamoyl)phenyl]sulfanylbismuthanyl]sulfanyl-N-ethenylbenzamide?
The canonical SMILES for 4-[[3,5-bis[bis[[4-(ethenylcarbamoyl)phenyl]sulfanyl]bismuthanyl]phenyl]-[4-(ethenylcarbamoyl)phenyl]sulfanylbismuthanyl]sulfanyl-N-ethenylbenzamide is C=CNC(=O)c1ccc(S[Bi](Sc2ccc(C(=O)NC=C)cc2)c2cc([Bi](Sc3ccc(C(=O)NC=C)cc3)Sc3ccc(C(=O)NC=C)cc3)cc([Bi](Sc3ccc(C(=O)NC=C)cc3)Sc3ccc(C(=O)NC=C)cc3)c2)cc1.
What is the InChIKey of 4-[[3,5-bis[bis[[4-(ethenylcarbamoyl)phenyl]sulfanyl]bismuthanyl]phenyl]-[4-(ethenylcarbamoyl)phenyl]sulfanylbismuthanyl]sulfanyl-N-ethenylbenzamide?
The InChIKey is LWEKTAAWKTUVNT-UHFFFAOYSA-H. The full InChI is InChI=1S/6C9H9NOS.C6H3.3Bi/c6*1-2-10-9(11)7-3-5-8(12)6-4-7;1-2-4-6-5-3-1;;;/h6*2-6,12H,1H2,(H,10,11);1,4-5H;;;/q;;;;;;;3*+2/p-6.
What are the key properties of 4-[[3,5-bis[bis[[4-(ethenylcarbamoyl)phenyl]sulfanyl]bismuthanyl]phenyl]-[4-(ethenylcarbamoyl)phenyl]sulfanylbismuthanyl]sulfanyl-N-ethenylbenzamide?
4-[[3,5-bis[bis[[4-(ethenylcarbamoyl)phenyl]sulfanyl]bismuthanyl]phenyl]-[4-(ethenylcarbamoyl)phenyl]sulfanylbismuthanyl]sulfanyl-N-ethenylbenzamide has a molecular weight of 1771.45 g/mol, XLogP of 10.77, 27 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-bis[bis[[4-(ethenylcarbamoyl)phenyl]sulfanyl]bismuthanyl]phenyl]-[4-(ethenylcarbamoyl)phenyl]sulfanylbismuthanyl]sulfanyl-N-ethenylbenzamide is sourced from PubChem (CID 172762431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).