CID 165035657

C42H36N4O4S3 — CID 165035657

IUPAC—
SMILES[C-]#[N+]C1=C(C)/C(=C\c2cc3c(s2)-c2sc4c(c2C32CCCCC2)C2(CCCCC2)c2cc(/C=C3/C(=O)N(C)C(=O)C(C#N)=C3C)sc2-4)C(=O)N(C)C1=O
InChIInChI=1S/C42H36N4O4S3/c1-21-25(37(47)45(4)39(49)27(21)20-43)16-23-18-28-33(51-23)35-30(41(28)12-8-6-9-13-41)31-36(53-35)34-29(42(31)14-10-7-11-15-42)19-24(52-34)17-26-22(2)32(44-3)40(50)46(5)38(26)48/h16-19H,6-15H2,1-2,4-5H3/b25-16+,26-17+
InChIKeyGZNFKVSNRDYHDV-ZZZAPRPPSA-N
MW756.98 g/mol
LogP9.13
Rot. Bonds2

About CID 165035657

CID 165035657 (PubChem CID 165035657) has the molecular formula C42H36N4O4S3 and a molecular weight of 756.98 g/mol.

Molecular Properties

Compound NameCID 165035657
PubChem CID165035657
Molecular FormulaC42H36N4O4S3
Molecular Weight756.98 g/mol
Exact Mass756.19
IUPAC Name—
SMILES[C-]#[N+]C1=C(C)/C(=C\c2cc3c(s2)-c2sc4c(c2C32CCCCC2)C2(CCCCC2)c2cc(/C=C3/C(=O)N(C)C(=O)C(C#N)=C3C)sc2-4)C(=O)N(C)C1=O
InChIInChI=1S/C42H36N4O4S3/c1-21-25(37(47)45(4)39(49)27(21)20-43)16-23-18-28-33(51-23)35-30(41(28)12-8-6-9-13-41)31-36(53-35)34-29(42(31)14-10-7-11-15-42)19-24(52-34)17-26-22(2)32(44-3)40(50)46(5)38(26)48/h16-19H,6-15H2,1-2,4-5H3/b25-16+,26-17+
InChIKeyGZNFKVSNRDYHDV-ZZZAPRPPSA-N
XLogP9.13
TPSA102.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.98
LogP ≤ 59.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_C(11)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[[4-[(E)-(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]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]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile
CID 165051682
(5Z)-5-[[10-[(Z)-(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]spiro[3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile
CID 165074846
CID 164765026
CID 164765026
2-[[4-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]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]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile
CID 167051037
CID 167050634
CID 167050634
CID 164759013
CID 164759013
2-[[10-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]indene-1,3-dione
CID 164759280
5-[[14-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-7,7,13,13-tetramethyl-3,10,17-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile
CID 165041551
(2Z)-2-[[11-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]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]-4-yl]methylidene]-5-fluoro-6-methylindene-1,3-dione
CID 165002673
CID 165088912
CID 165088912
CID 165051233
CID 165051233
CID 165094107
CID 165094107

Frequently Asked Questions

What is the IUPAC name of CID 165035657?
The IUPAC name of CID 165035657 (CID 165035657) is not available.
What is the SMILES notation for CID 165035657?
The canonical SMILES for CID 165035657 is [C-]#[N+]C1=C(C)/C(=C\c2cc3c(s2)-c2sc4c(c2C32CCCCC2)C2(CCCCC2)c2cc(/C=C3/C(=O)N(C)C(=O)C(C#N)=C3C)sc2-4)C(=O)N(C)C1=O.
What is the InChIKey of CID 165035657?
The InChIKey is GZNFKVSNRDYHDV-ZZZAPRPPSA-N. The full InChI is InChI=1S/C42H36N4O4S3/c1-21-25(37(47)45(4)39(49)27(21)20-43)16-23-18-28-33(51-23)35-30(41(28)12-8-6-9-13-41)31-36(53-35)34-29(42(31)14-10-7-11-15-42)19-24(52-34)17-26-22(2)32(44-3)40(50)46(5)38(26)48/h16-19H,6-15H2,1-2,4-5H3/b25-16+,26-17+.
What are the key properties of CID 165035657?
CID 165035657 has a molecular weight of 756.98 g/mol, XLogP of 9.13, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165035657 is sourced from PubChem (CID 165035657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).