CID 164949315

C42H36N4O4S3 — CID 164949315

IUPAC—
SMILES[C-]#[N+]C1=C(C)/C(=C\c2cc3sc4c(c3s2)C2(CCCCC2)C2=C4C3(CCCCC3)c3cc(/C=C4/C(=O)N(C)C(=O)C(C#N)=C4C)sc32)C(=O)N(C)C1=O
InChIInChI=1S/C42H36N4O4S3/c1-21-25(37(47)45(4)39(49)27(21)20-43)16-23-18-28-34(51-23)30-31(41(28)12-8-6-9-13-41)36-32(42(30)14-10-7-11-15-42)35-29(53-36)19-24(52-35)17-26-22(2)33(44-3)40(50)46(5)38(26)48/h16-19H,6-15H2,1-2,4-5H3/b25-16+,26-17+
InChIKeyQOLBSOUYMPXQOZ-ZZZAPRPPSA-N
MW756.98 g/mol
LogP9.16
Rot. Bonds2

About CID 164949315

CID 164949315 (PubChem CID 164949315) has the molecular formula C42H36N4O4S3 and a molecular weight of 756.98 g/mol.

Molecular Properties

Compound NameCID 164949315
PubChem CID164949315
Molecular FormulaC42H36N4O4S3
Molecular Weight756.98 g/mol
Exact Mass756.19
IUPAC Name—
SMILES[C-]#[N+]C1=C(C)/C(=C\c2cc3sc4c(c3s2)C2(CCCCC2)C2=C4C3(CCCCC3)c3cc(/C=C4/C(=O)N(C)C(=O)C(C#N)=C4C)sc32)C(=O)N(C)C1=O
InChIInChI=1S/C42H36N4O4S3/c1-21-25(37(47)45(4)39(49)27(21)20-43)16-23-18-28-34(51-23)30-31(41(28)12-8-6-9-13-41)36-32(42(30)14-10-7-11-15-42)35-29(53-36)19-24(52-35)17-26-22(2)33(44-3)40(50)46(5)38(26)48/h16-19H,6-15H2,1-2,4-5H3/b25-16+,26-17+
InChIKeyQOLBSOUYMPXQOZ-ZZZAPRPPSA-N
XLogP9.16
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 ≤ 59.16
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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Frequently Asked Questions

What is the IUPAC name of CID 164949315?
The IUPAC name of CID 164949315 (CID 164949315) is not available.
What is the SMILES notation for CID 164949315?
The canonical SMILES for CID 164949315 is [C-]#[N+]C1=C(C)/C(=C\c2cc3sc4c(c3s2)C2(CCCCC2)C2=C4C3(CCCCC3)c3cc(/C=C4/C(=O)N(C)C(=O)C(C#N)=C4C)sc32)C(=O)N(C)C1=O.
What is the InChIKey of CID 164949315?
The InChIKey is QOLBSOUYMPXQOZ-ZZZAPRPPSA-N. The full InChI is InChI=1S/C42H36N4O4S3/c1-21-25(37(47)45(4)39(49)27(21)20-43)16-23-18-28-34(51-23)30-31(41(28)12-8-6-9-13-41)36-32(42(30)14-10-7-11-15-42)35-29(53-36)19-24(52-35)17-26-22(2)33(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 164949315?
CID 164949315 has a molecular weight of 756.98 g/mol, XLogP of 9.16, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164949315 is sourced from PubChem (CID 164949315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).