CID 164765130

C42H36N6O2S2 — CID 164765130

IUPAC—
SMILES[C-]#[N+]/C(C#N)=C1\C=C(c2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(C3=C/C(=C(\C#N)[N+]#[C-])CCC3)nc2OC42CCCCC2)CCC1
InChIInChI=1S/C42H36N6O2S2/c1-45-33(23-43)25-11-9-13-27(19-25)39-47-37-35(51-39)29-21-32-30(22-31(29)41(49-37)15-5-3-6-16-41)36-38(50-42(32)17-7-4-8-18-42)48-40(52-36)28-14-10-12-26(20-28)34(24-44)46-2/h19-22H,3-18H2/b33-25-,34-26+
InChIKeyRLFNBQBLCYRFML-OEDDBACWSA-N
MW720.92 g/mol
LogP11.57
Rot. Bonds2

About CID 164765130

CID 164765130 (PubChem CID 164765130) has the molecular formula C42H36N6O2S2 and a molecular weight of 720.92 g/mol.

Molecular Properties

Compound NameCID 164765130
PubChem CID164765130
Molecular FormulaC42H36N6O2S2
Molecular Weight720.92 g/mol
Exact Mass720.23
IUPAC Name—
SMILES[C-]#[N+]/C(C#N)=C1\C=C(c2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(C3=C/C(=C(\C#N)[N+]#[C-])CCC3)nc2OC42CCCCC2)CCC1
InChIInChI=1S/C42H36N6O2S2/c1-45-33(23-43)25-11-9-13-27(19-25)39-47-37-35(51-39)29-21-32-30(22-31(29)41(49-37)15-5-3-6-16-41)36-38(50-42(32)17-7-4-8-18-42)48-40(52-36)28-14-10-12-26(20-28)34(24-44)46-2/h19-22H,3-18H2/b33-25-,34-26+
InChIKeyRLFNBQBLCYRFML-OEDDBACWSA-N
XLogP11.57
TPSA100.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.92
LogP ≤ 511.57
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 164759928
CID 164759928
CID 164759210
CID 164759210
CID 164759003
CID 164759003
CID 164759196
CID 164759196
CID 164759862
CID 164759862
CID 164759752
CID 164759752
CID 164759801
CID 164759801
CID 164759779
CID 164759779
CID 165028829
CID 165028829
(2E)-2-[3-[11-[(3Z)-3-[cyano(isocyano)methylidene]cyclohexen-1-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]cyclohex-2-en-1-ylidene]-2-isocyanoacetonitrile
CID 164982263
CID 165055220
CID 165055220
(1E)-N-[4-(dicyanomethylideneamino)spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]-1-isocyanomethanimidoyl cyanide
CID 164759983

Frequently Asked Questions

What is the IUPAC name of CID 164765130?
The IUPAC name of CID 164765130 (CID 164765130) is not available.
What is the SMILES notation for CID 164765130?
The canonical SMILES for CID 164765130 is [C-]#[N+]/C(C#N)=C1\C=C(c2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(C3=C/C(=C(\C#N)[N+]#[C-])CCC3)nc2OC42CCCCC2)CCC1.
What is the InChIKey of CID 164765130?
The InChIKey is RLFNBQBLCYRFML-OEDDBACWSA-N. The full InChI is InChI=1S/C42H36N6O2S2/c1-45-33(23-43)25-11-9-13-27(19-25)39-47-37-35(51-39)29-21-32-30(22-31(29)41(49-37)15-5-3-6-16-41)36-38(50-42(32)17-7-4-8-18-42)48-40(52-36)28-14-10-12-26(20-28)34(24-44)46-2/h19-22H,3-18H2/b33-25-,34-26+.
What are the key properties of CID 164765130?
CID 164765130 has a molecular weight of 720.92 g/mol, XLogP of 11.57, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164765130 is sourced from PubChem (CID 164765130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).