CID 164758915

C42H28N4O2S6 — CID 164758915

IUPAC—
SMILES[C-]#[N+]/C(C#N)=C\c1ccc(-c2cc3c(s2)-c2sc4c5c(sc4c2OC32CCCCC2)-c2sc(-c3ccc(/C=C(\C#N)[N+]#[C-])s3)cc2C2(CCCCC2)O5)s1
InChIInChI=1S/C42H28N4O2S6/c1-45-23(21-43)17-25-9-11-29(49-25)31-19-27-35(51-31)37-33(47-41(27)13-5-3-6-14-41)39-40(53-37)34-38(54-39)36-28(42(48-34)15-7-4-8-16-42)20-32(52-36)30-12-10-26(50-30)18-24(22-44)46-2/h9-12,17-20H,3-8,13-16H2/b23-17-,24-18+
InChIKeyOWUZAYLISKONNO-QFFDILLMSA-N
MW813.11 g/mol
LogP14.55
Rot. Bonds4

About CID 164758915

CID 164758915 (PubChem CID 164758915) has the molecular formula C42H28N4O2S6 and a molecular weight of 813.11 g/mol.

Molecular Properties

Compound NameCID 164758915
PubChem CID164758915
Molecular FormulaC42H28N4O2S6
Molecular Weight813.11 g/mol
Exact Mass812.05
IUPAC Name—
SMILES[C-]#[N+]/C(C#N)=C\c1ccc(-c2cc3c(s2)-c2sc4c5c(sc4c2OC32CCCCC2)-c2sc(-c3ccc(/C=C(\C#N)[N+]#[C-])s3)cc2C2(CCCCC2)O5)s1
InChIInChI=1S/C42H28N4O2S6/c1-45-23(21-43)17-25-9-11-29(49-25)31-19-27-35(51-31)37-33(47-41(27)13-5-3-6-14-41)39-40(53-37)34-38(54-39)36-28(42(48-34)15-7-4-8-16-42)20-32(52-36)30-12-10-26(50-30)18-24(22-44)46-2/h9-12,17-20H,3-8,13-16H2/b23-17-,24-18+
InChIKeyOWUZAYLISKONNO-QFFDILLMSA-N
XLogP14.55
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.11
LogP ≤ 514.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

(2Z)-2-[(2Z)-2-[[5-[18-[5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-3-methoxythiophen-2-yl]-4,4,15,15-tetramethyl-3,14-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]-4-methoxythiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
CID 161743493
CID 164758864
CID 164758864
2-[3-[12-[(3E)-3-[cyano(isocyano)methylidene]cyclohexen-1-yl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]cyclohex-2-en-1-ylidene]propanedinitrile
CID 164758891
CID 164758893
CID 164758893
CID 164758931
CID 164758931
2-[[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]methylidene]propanedinitrile
CID 164758955
CID 164758980
CID 164758980
CID 164759019
CID 164759019
CID 164759030
CID 164759030
CID 164759052
CID 164759052
CID 164759069
CID 164759069
CID 164759092
CID 164759092

Frequently Asked Questions

What is the IUPAC name of CID 164758915?
The IUPAC name of CID 164758915 (CID 164758915) is not available.
What is the SMILES notation for CID 164758915?
The canonical SMILES for CID 164758915 is [C-]#[N+]/C(C#N)=C\c1ccc(-c2cc3c(s2)-c2sc4c5c(sc4c2OC32CCCCC2)-c2sc(-c3ccc(/C=C(\C#N)[N+]#[C-])s3)cc2C2(CCCCC2)O5)s1.
What is the InChIKey of CID 164758915?
The InChIKey is OWUZAYLISKONNO-QFFDILLMSA-N. The full InChI is InChI=1S/C42H28N4O2S6/c1-45-23(21-43)17-25-9-11-29(49-25)31-19-27-35(51-31)37-33(47-41(27)13-5-3-6-14-41)39-40(53-37)34-38(54-39)36-28(42(48-34)15-7-4-8-16-42)20-32(52-36)30-12-10-26(50-30)18-24(22-44)46-2/h9-12,17-20H,3-8,13-16H2/b23-17-,24-18+.
What are the key properties of CID 164758915?
CID 164758915 has a molecular weight of 813.11 g/mol, XLogP of 14.55, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164758915 is sourced from PubChem (CID 164758915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).