CID 164759162

C44H32N2O6S2 — CID 164759162

IUPAC—
SMILESO=c1c(=Nc2cc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(N=c3c(=O)c5ccccc5c3=O)cc2OC42CCCCC2)c(=O)c2ccccc12
InChIInChI=1S/C44H32N2O6S2/c47-37-23-11-3-4-12-24(23)38(48)35(37)45-33-21-31-41(53-33)27-20-30-28(19-29(27)43(51-31)15-7-1-8-16-43)42-32(52-44(30)17-9-2-10-18-44)22-34(54-42)46-36-39(49)25-13-5-6-14-26(25)40(36)50/h3-6,11-14,19-22H,1-2,7-10,15-18H2
InChIKeyAEZHLIVJMOBWQR-UHFFFAOYSA-N
MW748.88 g/mol
LogP8.21
Rot. Bonds2

About CID 164759162

CID 164759162 (PubChem CID 164759162) has the molecular formula C44H32N2O6S2 and a molecular weight of 748.88 g/mol.

Molecular Properties

Compound NameCID 164759162
PubChem CID164759162
Molecular FormulaC44H32N2O6S2
Molecular Weight748.88 g/mol
Exact Mass748.17
IUPAC Name—
SMILESO=c1c(=Nc2cc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(N=c3c(=O)c5ccccc5c3=O)cc2OC42CCCCC2)c(=O)c2ccccc12
InChIInChI=1S/C44H32N2O6S2/c47-37-23-11-3-4-12-24(23)38(48)35(37)45-33-21-31-41(53-33)27-20-30-28(19-29(27)43(51-31)15-7-1-8-16-43)42-32(52-44(30)17-9-2-10-18-44)22-34(54-42)46-36-39(49)25-13-5-6-14-26(25)40(36)50/h3-6,11-14,19-22H,1-2,7-10,15-18H2
InChIKeyAEZHLIVJMOBWQR-UHFFFAOYSA-N
XLogP8.21
TPSA111.46 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.88
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

CID 164765065
CID 164765065
CID 165052740
CID 165052740
2-[[18-(dicyanomethylideneamino)-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]propanedinitrile;2-[[18-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;(3Z)-3-[[18-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-5-(trifluoromethyl)indene-1,2-dione
CID 165065758
CID 165072767
CID 165072767
CID 165102577
CID 165102577
Tetrabenzyl 6,18-bis[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaene-10,10,22,22-tetracarboxylate
CID 174005350
CID 174005440
CID 174005440
Tetrabenzyl 6-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-16-[[1-(dicyanomethylidene)-6,7-difluoro-4-oxonaphthalen-2-ylidene]amino]-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),6,12,14(18),16-heptaene-10,10,20,20-tetracarboxylate
CID 174005614
Tetrabenzyl 6,16-bis[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,10,20,20-tetracarboxylate
CID 174006266
2-[2-[[18-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
CID 164947245
(2E)-2-[2-[[16-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
CID 165004761
2-[2-[[16-[[1-(Dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
CID 165053955

Frequently Asked Questions

What is the IUPAC name of CID 164759162?
The IUPAC name of CID 164759162 (CID 164759162) is not available.
What is the SMILES notation for CID 164759162?
The canonical SMILES for CID 164759162 is O=c1c(=Nc2cc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(N=c3c(=O)c5ccccc5c3=O)cc2OC42CCCCC2)c(=O)c2ccccc12.
What is the InChIKey of CID 164759162?
The InChIKey is AEZHLIVJMOBWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32N2O6S2/c47-37-23-11-3-4-12-24(23)38(48)35(37)45-33-21-31-41(53-33)27-20-30-28(19-29(27)43(51-31)15-7-1-8-16-43)42-32(52-44(30)17-9-2-10-18-44)22-34(54-42)46-36-39(49)25-13-5-6-14-26(25)40(36)50/h3-6,11-14,19-22H,1-2,7-10,15-18H2.
What are the key properties of CID 164759162?
CID 164759162 has a molecular weight of 748.88 g/mol, XLogP of 8.21, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164759162 is sourced from PubChem (CID 164759162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).