CID 164955130

C40H36N4O4S2 — CID 164955130

IUPAC—
SMILES[C-]#[N+]C1=C(C)/C(=C\C2=Cc3sc4c5c(sc4c3C23CCCCC3)C=C(/C=C2/C(=O)N(C)C(=O)C(C#N)=C2C)C52CCCCC2)C(=O)N(C)C1=O
InChIInChI=1S/C40H36N4O4S2/c1-21-25(35(45)43(4)37(47)27(21)20-41)16-23-18-28-30(39(23)12-8-6-9-13-39)33-34(49-28)31-29(50-33)19-24(40(31)14-10-7-11-15-40)17-26-22(2)32(42-3)38(48)44(5)36(26)46/h16-19H,6-15H2,1-2,4-5H3/b25-16+,26-17+
InChIKeyBQHSDGBFWFVBMY-ZZZAPRPPSA-N
MW700.89 g/mol
LogP8.04
Rot. Bonds2

About CID 164955130

CID 164955130 (PubChem CID 164955130) has the molecular formula C40H36N4O4S2 and a molecular weight of 700.89 g/mol.

Molecular Properties

Compound NameCID 164955130
PubChem CID164955130
Molecular FormulaC40H36N4O4S2
Molecular Weight700.89 g/mol
Exact Mass700.22
IUPAC Name—
SMILES[C-]#[N+]C1=C(C)/C(=C\C2=Cc3sc4c5c(sc4c3C23CCCCC3)C=C(/C=C2/C(=O)N(C)C(=O)C(C#N)=C2C)C52CCCCC2)C(=O)N(C)C1=O
InChIInChI=1S/C40H36N4O4S2/c1-21-25(35(45)43(4)37(47)27(21)20-41)16-23-18-28-30(39(23)12-8-6-9-13-39)33-34(49-28)31-29(50-33)19-24(40(31)14-10-7-11-15-40)17-26-22(2)32(42-3)38(48)44(5)36(26)46/h16-19H,6-15H2,1-2,4-5H3/b25-16+,26-17+
InChIKeyBQHSDGBFWFVBMY-ZZZAPRPPSA-N
XLogP8.04
TPSA102.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.89
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 164955130?
The IUPAC name of CID 164955130 (CID 164955130) is not available.
What is the SMILES notation for CID 164955130?
The canonical SMILES for CID 164955130 is [C-]#[N+]C1=C(C)/C(=C\C2=Cc3sc4c5c(sc4c3C23CCCCC3)C=C(/C=C2/C(=O)N(C)C(=O)C(C#N)=C2C)C52CCCCC2)C(=O)N(C)C1=O.
What is the InChIKey of CID 164955130?
The InChIKey is BQHSDGBFWFVBMY-ZZZAPRPPSA-N. The full InChI is InChI=1S/C40H36N4O4S2/c1-21-25(35(45)43(4)37(47)27(21)20-41)16-23-18-28-30(39(23)12-8-6-9-13-39)33-34(49-28)31-29(50-33)19-24(40(31)14-10-7-11-15-40)17-26-22(2)32(42-3)38(48)44(5)36(26)46/h16-19H,6-15H2,1-2,4-5H3/b25-16+,26-17+.
What are the key properties of CID 164955130?
CID 164955130 has a molecular weight of 700.89 g/mol, XLogP of 8.04, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164955130 is sourced from PubChem (CID 164955130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).