CID 129023275

C72H44N2O — CID 129023275

IUPAC—
SMILESc1ccc(-c2cccc(-c3cc(-c4ccccc4)nc(-c4cccc(-c5cccc6c5-c5c(ccc7c5oc5ccccc57)C65c6ccccc6C6(c7ccccc7-c7ccccc76)c6ccccc65)c4)n3)c2)cc1
InChIInChI=1S/C72H44N2O/c1-3-20-45(21-4-1)47-24-17-26-49(42-47)65-44-64(46-22-5-2-6-23-46)73-70(74-65)50-27-18-25-48(43-50)51-31-19-38-62-67(51)68-63(41-40-55-54-30-9-16-39-66(54)75-69(55)68)72(62)60-36-14-12-34-58(60)71(59-35-13-15-37-61(59)72)56-32-10-7-28-52(56)53-29-8-11-33-57(53)71/h1-44H
InChIKeySEAAUZDOZQIPQJ-UHFFFAOYSA-N
MW953.16 g/mol
LogP17.75
Rot. Bonds5

About CID 129023275

CID 129023275 (PubChem CID 129023275) has the molecular formula C72H44N2O and a molecular weight of 953.16 g/mol.

Molecular Properties

Compound NameCID 129023275
PubChem CID129023275
Molecular FormulaC72H44N2O
Molecular Weight953.16 g/mol
Exact Mass952.35
IUPAC Name—
SMILESc1ccc(-c2cccc(-c3cc(-c4ccccc4)nc(-c4cccc(-c5cccc6c5-c5c(ccc7c5oc5ccccc57)C65c6ccccc6C6(c7ccccc7-c7ccccc76)c6ccccc65)c4)n3)c2)cc1
InChIInChI=1S/C72H44N2O/c1-3-20-45(21-4-1)47-24-17-26-49(42-47)65-44-64(46-22-5-2-6-23-46)73-70(74-65)50-27-18-25-48(43-50)51-31-19-38-62-67(51)68-63(41-40-55-54-30-9-16-39-66(54)75-69(55)68)72(62)60-36-14-12-34-58(60)71(59-35-13-15-37-61(59)72)56-32-10-7-28-52(56)53-29-8-11-33-57(53)71/h1-44H
InChIKeySEAAUZDOZQIPQJ-UHFFFAOYSA-N
XLogP17.75
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.16
LogP ≤ 517.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of CID 129023275?
The IUPAC name of CID 129023275 (CID 129023275) is not available.
What is the SMILES notation for CID 129023275?
The canonical SMILES for CID 129023275 is c1ccc(-c2cccc(-c3cc(-c4ccccc4)nc(-c4cccc(-c5cccc6c5-c5c(ccc7c5oc5ccccc57)C65c6ccccc6C6(c7ccccc7-c7ccccc76)c6ccccc65)c4)n3)c2)cc1.
What is the InChIKey of CID 129023275?
The InChIKey is SEAAUZDOZQIPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H44N2O/c1-3-20-45(21-4-1)47-24-17-26-49(42-47)65-44-64(46-22-5-2-6-23-46)73-70(74-65)50-27-18-25-48(43-50)51-31-19-38-62-67(51)68-63(41-40-55-54-30-9-16-39-66(54)75-69(55)68)72(62)60-36-14-12-34-58(60)71(59-35-13-15-37-61(59)72)56-32-10-7-28-52(56)53-29-8-11-33-57(53)71/h1-44H.
What are the key properties of CID 129023275?
CID 129023275 has a molecular weight of 953.16 g/mol, XLogP of 17.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 129023275 is sourced from PubChem (CID 129023275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).