CID 23590261

C92H56N4 — CID 23590261

IUPAC—
SMILESc1ccc(-c2nc3ccc(-c4c5ccccc5c(-c5ccc6nc(-c7ccccc7)c(-c7ccccc7)nc6c5)c5cc(-c6ccc7c(c6)C6(c8ccccc8-c8ccccc86)c6ccccc6C76c7ccccc7-c7ccccc76)ccc45)cc3nc2-c2ccccc2)cc1
InChIInChI=1S/C92H56N4/c1-5-25-57(26-6-1)87-89(59-29-9-3-10-30-59)95-83-55-63(47-51-81(83)93-87)85-69-37-13-14-38-70(69)86(64-48-52-82-84(56-64)96-90(60-31-11-4-12-32-60)88(94-82)58-27-7-2-8-28-58)72-53-61(45-49-71(72)85)62-46-50-79-80(54-62)92(75-41-21-17-35-67(75)68-36-18-22-42-76(68)92)78-44-24-23-43-77(78)91(79)73-39-19-15-33-65(73)66-34-16-20-40-74(66)91/h1-56H
InChIKeyQBWKEWPSYSQXQH-UHFFFAOYSA-N
MW1217.49 g/mol
LogP22.59
Rot. Bonds7

About CID 23590261

CID 23590261 (PubChem CID 23590261) has the molecular formula C92H56N4 and a molecular weight of 1217.49 g/mol.

Molecular Properties

Compound NameCID 23590261
PubChem CID23590261
Molecular FormulaC92H56N4
Molecular Weight1217.49 g/mol
Exact Mass1216.45
IUPAC Name—
SMILESc1ccc(-c2nc3ccc(-c4c5ccccc5c(-c5ccc6nc(-c7ccccc7)c(-c7ccccc7)nc6c5)c5cc(-c6ccc7c(c6)C6(c8ccccc8-c8ccccc86)c6ccccc6C76c7ccccc7-c7ccccc76)ccc45)cc3nc2-c2ccccc2)cc1
InChIInChI=1S/C92H56N4/c1-5-25-57(26-6-1)87-89(59-29-9-3-10-30-59)95-83-55-63(47-51-81(83)93-87)85-69-37-13-14-38-70(69)86(64-48-52-82-84(56-64)96-90(60-31-11-4-12-32-60)88(94-82)58-27-7-2-8-28-58)72-53-61(45-49-71(72)85)62-46-50-79-80(54-62)92(75-41-21-17-35-67(75)68-36-18-22-42-76(68)92)78-44-24-23-43-77(78)91(79)73-39-19-15-33-65(73)66-34-16-20-40-74(66)91/h1-56H
InChIKeyQBWKEWPSYSQXQH-UHFFFAOYSA-N
XLogP22.59
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001217.49
LogP ≤ 522.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 23590261?
The IUPAC name of CID 23590261 (CID 23590261) is not available.
What is the SMILES notation for CID 23590261?
The canonical SMILES for CID 23590261 is c1ccc(-c2nc3ccc(-c4c5ccccc5c(-c5ccc6nc(-c7ccccc7)c(-c7ccccc7)nc6c5)c5cc(-c6ccc7c(c6)C6(c8ccccc8-c8ccccc86)c6ccccc6C76c7ccccc7-c7ccccc76)ccc45)cc3nc2-c2ccccc2)cc1.
What is the InChIKey of CID 23590261?
The InChIKey is QBWKEWPSYSQXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H56N4/c1-5-25-57(26-6-1)87-89(59-29-9-3-10-30-59)95-83-55-63(47-51-81(83)93-87)85-69-37-13-14-38-70(69)86(64-48-52-82-84(56-64)96-90(60-31-11-4-12-32-60)88(94-82)58-27-7-2-8-28-58)72-53-61(45-49-71(72)85)62-46-50-79-80(54-62)92(75-41-21-17-35-67(75)68-36-18-22-42-76(68)92)78-44-24-23-43-77(78)91(79)73-39-19-15-33-65(73)66-34-16-20-40-74(66)91/h1-56H.
What are the key properties of CID 23590261?
CID 23590261 has a molecular weight of 1217.49 g/mol, XLogP of 22.59, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 23590261 is sourced from PubChem (CID 23590261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).