N,N'-dioctyl-2-[[2-[4-octyl-5-[15-[4-octyl-5-[5-[3-(octylamino)-2-(octylcarbamoyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]thiophen-2-yl]-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]-1,3-thiazol-5-yl]methylidene]propanediamide

C84H116N6O4S8 — CID 134530769

IUPACN,N'-dioctyl-2-[[2-[4-octyl-5-[15-[4-octyl-5-[5-[3-(octylamino)-2-(octylcarbamoyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]thiophen-2-yl]-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]-1,3-thiazol-5-yl]methylidene]propanediamide
SMILESCCCCCCCCNC(=O)C(=Cc1cnc(-c2cc(CCCCCCCC)c(-c3cc4sc5cc6c(cc5c4s3)sc3cc(-c4cc(CCCCCCCC)c(-c5ncc(C=C(C(=O)NCCCCCCCC)C(=O)NCCCCCCCC)s5)s4)sc36)s2)s1)C(=O)NCCCCCCCC
InChIInChI=1S/C84H116N6O4S8/c1-7-13-19-25-31-37-43-59-50-74(83-89-57-61(95-83)51-65(79(91)85-45-39-33-27-21-15-9-3)80(92)86-46-40-34-28-22-16-10-4)102-75(59)71-56-73-78(101-71)64-54-67-63(53-68(64)98-73)77-72(97-67)55-70(100-77)69-49-60(44-38-32-26-20-14-8-2)76(99-69)84-90-58-62(96-84)52-66(81(93)87-47-41-35-29-23-17-11-5)82(94)88-48-42-36-30-24-18-12-6/h49-58H,7-48H2,1-6H3,(H,85,91)(H,86,92)(H,87,93)(H,88,94)
InChIKeyBVTMIZDJUSYFLQ-UHFFFAOYSA-N
MW1530.43 g/mol
LogP26.73
Rot. Bonds52

About N,N'-dioctyl-2-[[2-[4-octyl-5-[15-[4-octyl-5-[5-[3-(octylamino)-2-(octylcarbamoyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]thiophen-2-yl]-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]-1,3-thiazol-5-yl]methylidene]propanediamide

N,N'-dioctyl-2-[[2-[4-octyl-5-[15-[4-octyl-5-[5-[3-(octylamino)-2-(octylcarbamoyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]thiophen-2-yl]-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]-1,3-thiazol-5-yl]methylidene]propanediamide (PubChem CID 134530769) has the molecular formula C84H116N6O4S8 and a molecular weight of 1530.43 g/mol. Its IUPAC name is N,N'-dioctyl-2-[[2-[4-octyl-5-[15-[4-octyl-5-[5-[3-(octylamino)-2-(octylcarbamoyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]thiophen-2-yl]-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]-1,3-thiazol-5-yl]methylidene]propanediamide.

Molecular Properties

Compound NameN,N'-dioctyl-2-[[2-[4-octyl-5-[15-[4-octyl-5-[5-[3-(octylamino)-2-(octylcarbamoyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]thiophen-2-yl]-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]-1,3-thiazol-5-yl]methylidene]propanediamide
PubChem CID134530769
Molecular FormulaC84H116N6O4S8
Molecular Weight1530.43 g/mol
Exact Mass1528.68
IUPAC NameN,N'-dioctyl-2-[[2-[4-octyl-5-[15-[4-octyl-5-[5-[3-(octylamino)-2-(octylcarbamoyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]thiophen-2-yl]-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]-1,3-thiazol-5-yl]methylidene]propanediamide
SMILESCCCCCCCCNC(=O)C(=Cc1cnc(-c2cc(CCCCCCCC)c(-c3cc4sc5cc6c(cc5c4s3)sc3cc(-c4cc(CCCCCCCC)c(-c5ncc(C=C(C(=O)NCCCCCCCC)C(=O)NCCCCCCCC)s5)s4)sc36)s2)s1)C(=O)NCCCCCCCC
InChIInChI=1S/C84H116N6O4S8/c1-7-13-19-25-31-37-43-59-50-74(83-89-57-61(95-83)51-65(79(91)85-45-39-33-27-21-15-9-3)80(92)86-46-40-34-28-22-16-10-4)102-75(59)71-56-73-78(101-71)64-54-67-63(53-68(64)98-73)77-72(97-67)55-70(100-77)69-49-60(44-38-32-26-20-14-8-2)76(99-69)84-90-58-62(96-84)52-66(81(93)87-47-41-35-29-23-17-11-5)82(94)88-48-42-36-30-24-18-12-6/h49-58H,7-48H2,1-6H3,(H,85,91)(H,86,92)(H,87,93)(H,88,94)
InChIKeyBVTMIZDJUSYFLQ-UHFFFAOYSA-N
XLogP26.73
TPSA142.18 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds52
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001530.43
LogP ≤ 526.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze N,N'-dioctyl-2-[[2-[4-octyl-5-[15-[4-octyl-5-[5-[3-(octylamino)-2-(octylcarbamoyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]thiophen-2-yl]-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]-1,3-thiazol-5-yl]methylidene]propanediamide with MolForge

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Related Compounds

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CID 177430623
octyl (E)-2-cyano-3-[5-[5-[5-[5-[5-[5-[5-[(E)-2-cyano-3-octoxy-3-oxoprop-1-enyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]prop-2-enoate
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CID 102588392
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Frequently Asked Questions

What is the IUPAC name of N,N'-dioctyl-2-[[2-[4-octyl-5-[15-[4-octyl-5-[5-[3-(octylamino)-2-(octylcarbamoyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]thiophen-2-yl]-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]-1,3-thiazol-5-yl]methylidene]propanediamide?
The IUPAC name of N,N'-dioctyl-2-[[2-[4-octyl-5-[15-[4-octyl-5-[5-[3-(octylamino)-2-(octylcarbamoyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]thiophen-2-yl]-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]-1,3-thiazol-5-yl]methylidene]propanediamide (CID 134530769) is N,N'-dioctyl-2-[[2-[4-octyl-5-[15-[4-octyl-5-[5-[3-(octylamino)-2-(octylcarbamoyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]thiophen-2-yl]-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]-1,3-thiazol-5-yl]methylidene]propanediamide.
What is the SMILES notation for N,N'-dioctyl-2-[[2-[4-octyl-5-[15-[4-octyl-5-[5-[3-(octylamino)-2-(octylcarbamoyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]thiophen-2-yl]-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]-1,3-thiazol-5-yl]methylidene]propanediamide?
The canonical SMILES for N,N'-dioctyl-2-[[2-[4-octyl-5-[15-[4-octyl-5-[5-[3-(octylamino)-2-(octylcarbamoyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]thiophen-2-yl]-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]-1,3-thiazol-5-yl]methylidene]propanediamide is CCCCCCCCNC(=O)C(=Cc1cnc(-c2cc(CCCCCCCC)c(-c3cc4sc5cc6c(cc5c4s3)sc3cc(-c4cc(CCCCCCCC)c(-c5ncc(C=C(C(=O)NCCCCCCCC)C(=O)NCCCCCCCC)s5)s4)sc36)s2)s1)C(=O)NCCCCCCCC.
What is the InChIKey of N,N'-dioctyl-2-[[2-[4-octyl-5-[15-[4-octyl-5-[5-[3-(octylamino)-2-(octylcarbamoyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]thiophen-2-yl]-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]-1,3-thiazol-5-yl]methylidene]propanediamide?
The InChIKey is BVTMIZDJUSYFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H116N6O4S8/c1-7-13-19-25-31-37-43-59-50-74(83-89-57-61(95-83)51-65(79(91)85-45-39-33-27-21-15-9-3)80(92)86-46-40-34-28-22-16-10-4)102-75(59)71-56-73-78(101-71)64-54-67-63(53-68(64)98-73)77-72(97-67)55-70(100-77)69-49-60(44-38-32-26-20-14-8-2)76(99-69)84-90-58-62(96-84)52-66(81(93)87-47-41-35-29-23-17-11-5)82(94)88-48-42-36-30-24-18-12-6/h49-58H,7-48H2,1-6H3,(H,85,91)(H,86,92)(H,87,93)(H,88,94).
What are the key properties of N,N'-dioctyl-2-[[2-[4-octyl-5-[15-[4-octyl-5-[5-[3-(octylamino)-2-(octylcarbamoyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]thiophen-2-yl]-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]-1,3-thiazol-5-yl]methylidene]propanediamide?
N,N'-dioctyl-2-[[2-[4-octyl-5-[15-[4-octyl-5-[5-[3-(octylamino)-2-(octylcarbamoyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]thiophen-2-yl]-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]-1,3-thiazol-5-yl]methylidene]propanediamide has a molecular weight of 1530.43 g/mol, XLogP of 26.73, 52 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-dioctyl-2-[[2-[4-octyl-5-[15-[4-octyl-5-[5-[3-(octylamino)-2-(octylcarbamoyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]thiophen-2-yl]-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]-1,3-thiazol-5-yl]methylidene]propanediamide is sourced from PubChem (CID 134530769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).