CID 164759381

C44H40N4O2S4 — CID 164759381

IUPAC—
SMILES[C-]#[N+]/C(C#N)=C\c1cc(OCCC)c(C2=Cc3sc4c(c3C23CCCCC3)C2(CCCCC2)c2cc(-c3sc(/C=C(\C#N)[N+]#[C-])cc3OCCC)sc2-4)s1
InChIInChI=1S/C44H40N4O2S4/c1-5-17-49-33-21-29(19-27(25-45)47-3)51-39(33)31-23-35-37(43(31)13-9-7-10-14-43)38-42(53-35)40-32(44(38)15-11-8-12-16-44)24-36(54-40)41-34(50-18-6-2)22-30(52-41)20-28(26-46)48-4/h19-24H,5-18H2,1-2H3/b27-19-,28-20+
InChIKeyBQQQOQQSYMJSRE-RIRMOVKSSA-N
MW785.10 g/mol
LogP13.73
Rot. Bonds10

About CID 164759381

CID 164759381 (PubChem CID 164759381) has the molecular formula C44H40N4O2S4 and a molecular weight of 785.10 g/mol.

Molecular Properties

Compound NameCID 164759381
PubChem CID164759381
Molecular FormulaC44H40N4O2S4
Molecular Weight785.10 g/mol
Exact Mass784.20
IUPAC Name—
SMILES[C-]#[N+]/C(C#N)=C\c1cc(OCCC)c(C2=Cc3sc4c(c3C23CCCCC3)C2(CCCCC2)c2cc(-c3sc(/C=C(\C#N)[N+]#[C-])cc3OCCC)sc2-4)s1
InChIInChI=1S/C44H40N4O2S4/c1-5-17-49-33-21-29(19-27(25-45)47-3)51-39(33)31-23-35-37(43(31)13-9-7-10-14-43)38-42(53-35)40-32(44(38)15-11-8-12-16-44)24-36(54-40)41-34(50-18-6-2)22-30(52-41)20-28(26-46)48-4/h19-24H,5-18H2,1-2H3/b27-19-,28-20+
InChIKeyBQQQOQQSYMJSRE-RIRMOVKSSA-N
XLogP13.73
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.10
LogP ≤ 513.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

CID 164765000
CID 164765000
(Z)-3-[5-[16-[5-[(E)-2-cyano-2-isocyanoethenyl]-3-propoxythiophen-2-yl]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]-4-propoxythiophen-2-yl]-2-isocyanoprop-2-enenitrile
CID 164759102
CID 164759526
CID 164759526
CID 164764994
CID 164764994
2-[[5-[4-[5-(2,2-dicyanoethenyl)-3-methoxythiophen-2-yl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]-4-methoxythiophen-2-yl]methylidene]propanedinitrile
CID 167051017
CID 164759299
CID 164759299
(Z)-3-[5-[11-[5-[(E)-2-cyano-2-isocyanoethenyl]-3-methoxythiophen-2-yl]-3,3,10,10-tetramethyl-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-4-methoxythiophen-2-yl]-2-isocyanoprop-2-enenitrile
CID 164955129
2-[[5-[6-[5-(2,2-dicyanoethenyl)-3-methoxythiophen-2-yl]spiro[3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-17,1'-cyclohexane]-14-yl]-4-methoxythiophen-2-yl]methylidene]propanedinitrile
CID 167051496
CID 164765026
CID 164765026
(E)-3-[5-[6-[5-[(Z)-2-cyano-2-isocyanoethenyl]-3-methoxythiophen-2-yl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]-4-methoxythiophen-2-yl]-2-isocyanoprop-2-enenitrile;(E)-3-[5-[6-[5-[(Z)-2-cyano-2-isocyanoethenyl]-3-propoxythiophen-2-yl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]-4-propoxythiophen-2-yl]-2-isocyanoprop-2-enenitrile;(2E)-2-[(2Z)-2-[[6-[(E)-[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[6-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]methylidene]indene-1,3-dione;(3Z)-3-[[6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]methylidene]indene-1,2-dione;ethane;(5Z)-3-ethyl-5-[[6-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;tris(1,1,1-trifluoroethane)
CID 165026664
CID 165094107
CID 165094107
CID 164765086
CID 164765086

Frequently Asked Questions

What is the IUPAC name of CID 164759381?
The IUPAC name of CID 164759381 (CID 164759381) is not available.
What is the SMILES notation for CID 164759381?
The canonical SMILES for CID 164759381 is [C-]#[N+]/C(C#N)=C\c1cc(OCCC)c(C2=Cc3sc4c(c3C23CCCCC3)C2(CCCCC2)c2cc(-c3sc(/C=C(\C#N)[N+]#[C-])cc3OCCC)sc2-4)s1.
What is the InChIKey of CID 164759381?
The InChIKey is BQQQOQQSYMJSRE-RIRMOVKSSA-N. The full InChI is InChI=1S/C44H40N4O2S4/c1-5-17-49-33-21-29(19-27(25-45)47-3)51-39(33)31-23-35-37(43(31)13-9-7-10-14-43)38-42(53-35)40-32(44(38)15-11-8-12-16-44)24-36(54-40)41-34(50-18-6-2)22-30(52-41)20-28(26-46)48-4/h19-24H,5-18H2,1-2H3/b27-19-,28-20+.
What are the key properties of CID 164759381?
CID 164759381 has a molecular weight of 785.10 g/mol, XLogP of 13.73, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164759381 is sourced from PubChem (CID 164759381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).