CID 164734024

C57H41N5O — CID 164734024

IUPAC—
SMILESCC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5[c-][n+]6c7c(cccc75)-c5ccccc5-c5ccccc5-c5cncc(-c7ccccc7)c5-6)c4)cc32)c1
InChIInChI=1S/C57H41N5O/c1-57(2,3)38-29-30-59-54(31-38)62-51-25-12-11-23-46(51)47-28-27-41(33-53(47)62)63-40-18-13-17-39(32-40)60-36-61-55-49(37-15-5-4-6-16-37)34-58-35-50(55)45-22-10-8-20-43(45)42-19-7-9-21-44(42)48-24-14-26-52(60)56(48)61/h4-35H,1-3H3
InChIKeyAFRIZCMNDDRNKM-UHFFFAOYSA-N
MW811.99 g/mol
LogP13.67
Rot. Bonds5

About CID 164734024

CID 164734024 (PubChem CID 164734024) has the molecular formula C57H41N5O and a molecular weight of 811.99 g/mol.

Molecular Properties

Compound NameCID 164734024
PubChem CID164734024
Molecular FormulaC57H41N5O
Molecular Weight811.99 g/mol
Exact Mass811.33
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5[c-][n+]6c7c(cccc75)-c5ccccc5-c5ccccc5-c5cncc(-c7ccccc7)c5-6)c4)cc32)c1
InChIInChI=1S/C57H41N5O/c1-57(2,3)38-29-30-59-54(31-38)62-51-25-12-11-23-46(51)47-28-27-41(33-53(47)62)63-40-18-13-17-39(32-40)60-36-61-55-49(37-15-5-4-6-16-37)34-58-35-50(55)45-22-10-8-20-43(45)42-19-7-9-21-44(42)48-24-14-26-52(60)56(48)61/h4-35H,1-3H3
InChIKeyAFRIZCMNDDRNKM-UHFFFAOYSA-N
XLogP13.67
TPSA48.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.99
LogP ≤ 513.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

CID 171731765
CID 171731765
CID 164733886
CID 164733886
CID 171046870
CID 171046870
CID 171436483
CID 171436483
CID 171731630
CID 171731630
CID 164733892
CID 164733892
CID 171046778
CID 171046778
CID 164734023
CID 164734023
CID 171047234
CID 171047234
CID 171046912
CID 171046912
CID 171048374
CID 171048374
CID 171046525
CID 171046525

Frequently Asked Questions

What is the IUPAC name of CID 164734024?
The IUPAC name of CID 164734024 (CID 164734024) is not available.
What is the SMILES notation for CID 164734024?
The canonical SMILES for CID 164734024 is CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5[c-][n+]6c7c(cccc75)-c5ccccc5-c5ccccc5-c5cncc(-c7ccccc7)c5-6)c4)cc32)c1.
What is the InChIKey of CID 164734024?
The InChIKey is AFRIZCMNDDRNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H41N5O/c1-57(2,3)38-29-30-59-54(31-38)62-51-25-12-11-23-46(51)47-28-27-41(33-53(47)62)63-40-18-13-17-39(32-40)60-36-61-55-49(37-15-5-4-6-16-37)34-58-35-50(55)45-22-10-8-20-43(45)42-19-7-9-21-44(42)48-24-14-26-52(60)56(48)61/h4-35H,1-3H3.
What are the key properties of CID 164734024?
CID 164734024 has a molecular weight of 811.99 g/mol, XLogP of 13.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164734024 is sourced from PubChem (CID 164734024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).