(Z)-3-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-(10-hexylphenothiazin-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid

C52H64N2O2S4 — CID 58419450

IUPAC(Z)-3-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-(10-hexylphenothiazin-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid
SMILES[C-]#[N+]/C(=C\c1sc(-c2sc(-c3sc(-c4ccc5c(c4)Sc4ccccc4N5CCCCCC)cc3CCCCCC)cc2CCCCCC)cc1CCCCCC)C(=O)O
InChIInChI=1S/C52H64N2O2S4/c1-6-10-14-18-24-37-33-48(58-46(37)36-41(53-5)52(55)56)50-40(26-20-16-12-8-3)35-49(60-50)51-39(25-19-15-11-7-2)34-45(59-51)38-29-30-43-47(32-38)57-44-28-22-21-27-42(44)54(43)31-23-17-13-9-4/h21-22,27-30,32-36H,6-20,23-26,31H2,1-4H3,(H,55,56)/b41-36-
InChIKeySGOSNXMGHBCIHF-GYILVKINSA-N
MW877.36 g/mol
LogP17.77
Rot. Bonds25

About (Z)-3-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-(10-hexylphenothiazin-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid

(Z)-3-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-(10-hexylphenothiazin-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid (PubChem CID 58419450) has the molecular formula C52H64N2O2S4 and a molecular weight of 877.36 g/mol. Its IUPAC name is (Z)-3-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-(10-hexylphenothiazin-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-(10-hexylphenothiazin-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid
PubChem CID58419450
Molecular FormulaC52H64N2O2S4
Molecular Weight877.36 g/mol
Exact Mass876.39
IUPAC Name(Z)-3-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-(10-hexylphenothiazin-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid
SMILES[C-]#[N+]/C(=C\c1sc(-c2sc(-c3sc(-c4ccc5c(c4)Sc4ccccc4N5CCCCCC)cc3CCCCCC)cc2CCCCCC)cc1CCCCCC)C(=O)O
InChIInChI=1S/C52H64N2O2S4/c1-6-10-14-18-24-37-33-48(58-46(37)36-41(53-5)52(55)56)50-40(26-20-16-12-8-3)35-49(60-50)51-39(25-19-15-11-7-2)34-45(59-51)38-29-30-43-47(32-38)57-44-28-22-21-27-42(44)54(43)31-23-17-13-9-4/h21-22,27-30,32-36H,6-20,23-26,31H2,1-4H3,(H,55,56)/b41-36-
InChIKeySGOSNXMGHBCIHF-GYILVKINSA-N
XLogP17.77
TPSA44.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.36
LogP ≤ 517.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-(10-hexylphenothiazin-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid?
The IUPAC name of (Z)-3-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-(10-hexylphenothiazin-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid (CID 58419450) is (Z)-3-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-(10-hexylphenothiazin-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid.
What is the SMILES notation for (Z)-3-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-(10-hexylphenothiazin-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid?
The canonical SMILES for (Z)-3-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-(10-hexylphenothiazin-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid is [C-]#[N+]/C(=C\c1sc(-c2sc(-c3sc(-c4ccc5c(c4)Sc4ccccc4N5CCCCCC)cc3CCCCCC)cc2CCCCCC)cc1CCCCCC)C(=O)O.
What is the InChIKey of (Z)-3-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-(10-hexylphenothiazin-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid?
The InChIKey is SGOSNXMGHBCIHF-GYILVKINSA-N. The full InChI is InChI=1S/C52H64N2O2S4/c1-6-10-14-18-24-37-33-48(58-46(37)36-41(53-5)52(55)56)50-40(26-20-16-12-8-3)35-49(60-50)51-39(25-19-15-11-7-2)34-45(59-51)38-29-30-43-47(32-38)57-44-28-22-21-27-42(44)54(43)31-23-17-13-9-4/h21-22,27-30,32-36H,6-20,23-26,31H2,1-4H3,(H,55,56)/b41-36-.
What are the key properties of (Z)-3-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-(10-hexylphenothiazin-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid?
(Z)-3-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-(10-hexylphenothiazin-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid has a molecular weight of 877.36 g/mol, XLogP of 17.77, 25 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-(10-hexylphenothiazin-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid is sourced from PubChem (CID 58419450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).