CID 164759642

C56H44N2O4S2 — CID 164759642

IUPAC—
SMILESO=c1c(=NC2=Cc3sc4c(c3C23CCCCC3)C2(CCCCC2)c2c-4sc3c2C2(CCCCC2)C(N=c2c(=O)c4cc5ccccc5cc4c2=O)=C3)c(=O)c2cc3ccccc3cc12
InChIInChI=1S/C56H44N2O4S2/c59-48-34-24-30-14-4-5-15-31(30)25-35(34)49(60)46(48)57-40-28-38-42(54(40)18-8-1-9-19-54)44-52(63-38)53-45(56(44)22-12-3-13-23-56)43-39(64-53)29-41(55(43)20-10-2-11-21-55)58-47-50(61)36-26-32-16-6-7-17-33(32)27-37(36)51(47)62/h4-7,14-17,24-29H,1-3,8-13,18-23H2
InChIKeyXCKCOXARNSWBDH-UHFFFAOYSA-N
MW873.11 g/mol
LogP11.16
Rot. Bonds2

About CID 164759642

CID 164759642 (PubChem CID 164759642) has the molecular formula C56H44N2O4S2 and a molecular weight of 873.11 g/mol.

Molecular Properties

Compound NameCID 164759642
PubChem CID164759642
Molecular FormulaC56H44N2O4S2
Molecular Weight873.11 g/mol
Exact Mass872.27
IUPAC Name—
SMILESO=c1c(=NC2=Cc3sc4c(c3C23CCCCC3)C2(CCCCC2)c2c-4sc3c2C2(CCCCC2)C(N=c2c(=O)c4cc5ccccc5cc4c2=O)=C3)c(=O)c2cc3ccccc3cc12
InChIInChI=1S/C56H44N2O4S2/c59-48-34-24-30-14-4-5-15-31(30)25-35(34)49(60)46(48)57-40-28-38-42(54(40)18-8-1-9-19-54)44-52(63-38)53-45(56(44)22-12-3-13-23-56)43-39(64-53)29-41(55(43)20-10-2-11-21-55)58-47-50(61)36-26-32-16-6-7-17-33(32)27-37(36)51(47)62/h4-7,14-17,24-29H,1-3,8-13,18-23H2
InChIKeyXCKCOXARNSWBDH-UHFFFAOYSA-N
XLogP11.16
TPSA93.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.11
LogP ≤ 511.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

CID 164759512
CID 164759512
CID 164759220
CID 164759220
2-[16-[(1,3-dioxoinden-2-ylidene)amino]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]iminoindene-1,3-dione
CID 164759436
2-hydroxyiminocyclopenta[b]naphthalene-1,3-dione
CID 12583820
CID 164758881
CID 164758881
(1Z)-1-hydrazinylidene-2-methyliminocyclopenta[b]naphthalen-3-one
CID 142105962
CID 164759730
CID 164759730
cyclopenta[b]naphthalene-1,2,3-trione
CID 581122
1,2-bis(propan-2-ylimino)cyclopenta[b]naphthalen-3-one
CID 23558962
CID 164759162
CID 164759162
CID 164759038
CID 164759038
CID 167050634
CID 167050634

Frequently Asked Questions

What is the IUPAC name of CID 164759642?
The IUPAC name of CID 164759642 (CID 164759642) is not available.
What is the SMILES notation for CID 164759642?
The canonical SMILES for CID 164759642 is O=c1c(=NC2=Cc3sc4c(c3C23CCCCC3)C2(CCCCC2)c2c-4sc3c2C2(CCCCC2)C(N=c2c(=O)c4cc5ccccc5cc4c2=O)=C3)c(=O)c2cc3ccccc3cc12.
What is the InChIKey of CID 164759642?
The InChIKey is XCKCOXARNSWBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H44N2O4S2/c59-48-34-24-30-14-4-5-15-31(30)25-35(34)49(60)46(48)57-40-28-38-42(54(40)18-8-1-9-19-54)44-52(63-38)53-45(56(44)22-12-3-13-23-56)43-39(64-53)29-41(55(43)20-10-2-11-21-55)58-47-50(61)36-26-32-16-6-7-17-33(32)27-37(36)51(47)62/h4-7,14-17,24-29H,1-3,8-13,18-23H2.
What are the key properties of CID 164759642?
CID 164759642 has a molecular weight of 873.11 g/mol, XLogP of 11.16, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164759642 is sourced from PubChem (CID 164759642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).