CID 135065233

C88H64N8O8PbS8+2 — CID 135065233

IUPAC—
SMILESCOc1ccc(Sc2ccc(Sc3ccc(OC)cc3)c3c2C2=N/C3=N\c3c4c(Sc5ccc(OC)cc5)ccc(Sc5ccc(OC)cc5)c4c4n3[Pb+2]n3/c(c5c(Sc6ccc(OC)cc6)ccc(Sc6ccc(OC)cc6)c5/c3=N/C3=N/C(=N\4)c4c(Sc5ccc(OC)cc5)ccc(Sc5ccc(OC)cc5)c43)=N\2)cc1
InChIInChI=1S/C88H64N8O8S8.Pb/c1-97-49-9-25-57(26-10-49)105-65-41-42-66(106-58-27-11-50(98-2)12-28-58)74-73(65)81-89-82(74)94-84-77-69(109-61-33-17-53(101-5)18-34-61)45-46-70(110-62-35-19-54(102-6)20-36-62)78(77)86(91-84)96-88-80-72(112-64-39-23-56(104-8)24-40-64)48-47-71(111-63-37-21-55(103-7)22-38-63)79(80)87(92-88)95-85-76-68(108-60-31-15-52(100-4)16-32-60)44-43-67(75(76)83(90-85)93-81)107-59-29-13-51(99-3)14-30-59;/h9-48H,1-8H3;/q-2;+4
InChIKeyBGAYBDLNZIFKID-UHFFFAOYSA-N
MW1825.26 g/mol
LogP21.75
Rot. Bonds24

About CID 135065233

CID 135065233 (PubChem CID 135065233) has the molecular formula C88H64N8O8PbS8+2 and a molecular weight of 1825.26 g/mol.

Molecular Properties

Compound NameCID 135065233
PubChem CID135065233
Molecular FormulaC88H64N8O8PbS8+2
Molecular Weight1825.26 g/mol
Exact Mass1824.24
IUPAC Name—
SMILESCOc1ccc(Sc2ccc(Sc3ccc(OC)cc3)c3c2C2=N/C3=N\c3c4c(Sc5ccc(OC)cc5)ccc(Sc5ccc(OC)cc5)c4c4n3[Pb+2]n3/c(c5c(Sc6ccc(OC)cc6)ccc(Sc6ccc(OC)cc6)c5/c3=N/C3=N/C(=N\4)c4c(Sc5ccc(OC)cc5)ccc(Sc5ccc(OC)cc5)c43)=N\2)cc1
InChIInChI=1S/C88H64N8O8S8.Pb/c1-97-49-9-25-57(26-10-49)105-65-41-42-66(106-58-27-11-50(98-2)12-28-58)74-73(65)81-89-82(74)94-84-77-69(109-61-33-17-53(101-5)18-34-61)45-46-70(110-62-35-19-54(102-6)20-36-62)78(77)86(91-84)96-88-80-72(112-64-39-23-56(104-8)24-40-64)48-47-71(111-63-37-21-55(103-7)22-38-63)79(80)87(92-88)95-85-76-68(108-60-31-15-52(100-4)16-32-60)44-43-67(75(76)83(90-85)93-81)107-59-29-13-51(99-3)14-30-59;/h9-48H,1-8H3;/q-2;+4
InChIKeyBGAYBDLNZIFKID-UHFFFAOYSA-N
XLogP21.75
TPSA157.86 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds24
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001825.26
LogP ≤ 521.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Analyze CID 135065233 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 135065233?
The IUPAC name of CID 135065233 (CID 135065233) is not available.
What is the SMILES notation for CID 135065233?
The canonical SMILES for CID 135065233 is COc1ccc(Sc2ccc(Sc3ccc(OC)cc3)c3c2C2=N/C3=N\c3c4c(Sc5ccc(OC)cc5)ccc(Sc5ccc(OC)cc5)c4c4n3[Pb+2]n3/c(c5c(Sc6ccc(OC)cc6)ccc(Sc6ccc(OC)cc6)c5/c3=N/C3=N/C(=N\4)c4c(Sc5ccc(OC)cc5)ccc(Sc5ccc(OC)cc5)c43)=N\2)cc1.
What is the InChIKey of CID 135065233?
The InChIKey is BGAYBDLNZIFKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H64N8O8S8.Pb/c1-97-49-9-25-57(26-10-49)105-65-41-42-66(106-58-27-11-50(98-2)12-28-58)74-73(65)81-89-82(74)94-84-77-69(109-61-33-17-53(101-5)18-34-61)45-46-70(110-62-35-19-54(102-6)20-36-62)78(77)86(91-84)96-88-80-72(112-64-39-23-56(104-8)24-40-64)48-47-71(111-63-37-21-55(103-7)22-38-63)79(80)87(92-88)95-85-76-68(108-60-31-15-52(100-4)16-32-60)44-43-67(75(76)83(90-85)93-81)107-59-29-13-51(99-3)14-30-59;/h9-48H,1-8H3;/q-2;+4.
What are the key properties of CID 135065233?
CID 135065233 has a molecular weight of 1825.26 g/mol, XLogP of 21.75, 24 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135065233 is sourced from PubChem (CID 135065233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).