CID 129023377

C66H40N2O — CID 129023377

IUPAC—
SMILESc1ccc(-c2cc(-c3ccc(-c4cccc5c4C4(c6cc7oc8ccccc8c7cc6-5)c5ccccc5C5(c6ccccc6-c6ccccc65)c5ccccc54)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C66H40N2O/c1-3-18-42(19-4-1)59-40-60(68-64(67-59)44-20-5-2-6-21-44)43-36-34-41(35-37-43)45-25-17-26-49-50-38-51-48-24-9-16-33-61(48)69-62(51)39-58(50)66(63(45)49)56-31-14-12-29-54(56)65(55-30-13-15-32-57(55)66)52-27-10-7-22-46(52)47-23-8-11-28-53(47)65/h1-40H
InChIKeyDYZLNPYCPSRCFR-UHFFFAOYSA-N
MW877.06 g/mol
LogP16.08
Rot. Bonds4

About CID 129023377

CID 129023377 (PubChem CID 129023377) has the molecular formula C66H40N2O and a molecular weight of 877.06 g/mol.

Molecular Properties

Compound NameCID 129023377
PubChem CID129023377
Molecular FormulaC66H40N2O
Molecular Weight877.06 g/mol
Exact Mass876.31
IUPAC Name—
SMILESc1ccc(-c2cc(-c3ccc(-c4cccc5c4C4(c6cc7oc8ccccc8c7cc6-5)c5ccccc5C5(c6ccccc6-c6ccccc65)c5ccccc54)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C66H40N2O/c1-3-18-42(19-4-1)59-40-60(68-64(67-59)44-20-5-2-6-21-44)43-36-34-41(35-37-43)45-25-17-26-49-50-38-51-48-24-9-16-33-61(48)69-62(51)39-58(50)66(63(45)49)56-31-14-12-29-54(56)65(55-30-13-15-32-57(55)66)52-27-10-7-22-46(52)47-23-8-11-28-53(47)65/h1-40H
InChIKeyDYZLNPYCPSRCFR-UHFFFAOYSA-N
XLogP16.08
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.06
LogP ≤ 516.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of CID 129023377?
The IUPAC name of CID 129023377 (CID 129023377) is not available.
What is the SMILES notation for CID 129023377?
The canonical SMILES for CID 129023377 is c1ccc(-c2cc(-c3ccc(-c4cccc5c4C4(c6cc7oc8ccccc8c7cc6-5)c5ccccc5C5(c6ccccc6-c6ccccc65)c5ccccc54)cc3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of CID 129023377?
The InChIKey is DYZLNPYCPSRCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H40N2O/c1-3-18-42(19-4-1)59-40-60(68-64(67-59)44-20-5-2-6-21-44)43-36-34-41(35-37-43)45-25-17-26-49-50-38-51-48-24-9-16-33-61(48)69-62(51)39-58(50)66(63(45)49)56-31-14-12-29-54(56)65(55-30-13-15-32-57(55)66)52-27-10-7-22-46(52)47-23-8-11-28-53(47)65/h1-40H.
What are the key properties of CID 129023377?
CID 129023377 has a molecular weight of 877.06 g/mol, XLogP of 16.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 129023377 is sourced from PubChem (CID 129023377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).