CID 164734053

C48H31N3O2 — CID 164734053

IUPAC—
SMILESOc1ccccc1-c1cccc(Oc2cccc(-n3[c-][n+]4c5c(cccc53)-c3ccccc3-c3ccccc3-c3cccc(-c5ccccc5)c3-4)c2)n1
InChIInChI=1S/C48H31N3O2/c52-45-28-9-8-22-42(45)43-26-13-29-46(49-43)53-34-17-10-16-33(30-34)50-31-51-47-35(32-14-2-1-3-15-32)23-11-24-40(47)38-20-6-4-18-36(38)37-19-5-7-21-39(37)41-25-12-27-44(50)48(41)51/h1-30,52H
InChIKeyRYFPBZBKATUYOC-UHFFFAOYSA-N
MW681.80 g/mol
LogP11.25
Rot. Bonds5

About CID 164734053

CID 164734053 (PubChem CID 164734053) has the molecular formula C48H31N3O2 and a molecular weight of 681.80 g/mol.

Molecular Properties

Compound NameCID 164734053
PubChem CID164734053
Molecular FormulaC48H31N3O2
Molecular Weight681.80 g/mol
Exact Mass681.24
IUPAC Name—
SMILESOc1ccccc1-c1cccc(Oc2cccc(-n3[c-][n+]4c5c(cccc53)-c3ccccc3-c3ccccc3-c3cccc(-c5ccccc5)c3-4)c2)n1
InChIInChI=1S/C48H31N3O2/c52-45-28-9-8-22-42(45)43-26-13-29-46(49-43)53-34-17-10-16-33(30-34)50-31-51-47-35(32-14-2-1-3-15-32)23-11-24-40(47)38-20-6-4-18-36(38)37-19-5-7-21-39(37)41-25-12-27-44(50)48(41)51/h1-30,52H
InChIKeyRYFPBZBKATUYOC-UHFFFAOYSA-N
XLogP11.25
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.80
LogP ≤ 511.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 164733892
CID 164733892
CID 171731765
CID 171731765
CID 164734024
CID 164734024
CID 169309488
CID 169309488
CID 166564504
CID 166564504
24-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-20,22,29-triazaoctacyclo[18.13.1.02,7.08,13.014,19.021,29.023,28.030,34]tetratriaconta-1(34),2,4,6,8,10,12,14,16,18,21,23(28),24,26,30,32-hexadecaene
CID 168811820
27-[3-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-3-phenyl-20,25,27-triaza-1-borahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-2,4,6,8,10,12,14,16,18,21(26),22,24-dodecaene
CID 166589328
CID 164733886
CID 164733886
CID 171436483
CID 171436483
CID 171731630
CID 171731630
CID 168782328
CID 168782328
CID 171046778
CID 171046778

Frequently Asked Questions

What is the IUPAC name of CID 164734053?
The IUPAC name of CID 164734053 (CID 164734053) is not available.
What is the SMILES notation for CID 164734053?
The canonical SMILES for CID 164734053 is Oc1ccccc1-c1cccc(Oc2cccc(-n3[c-][n+]4c5c(cccc53)-c3ccccc3-c3ccccc3-c3cccc(-c5ccccc5)c3-4)c2)n1.
What is the InChIKey of CID 164734053?
The InChIKey is RYFPBZBKATUYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31N3O2/c52-45-28-9-8-22-42(45)43-26-13-29-46(49-43)53-34-17-10-16-33(30-34)50-31-51-47-35(32-14-2-1-3-15-32)23-11-24-40(47)38-20-6-4-18-36(38)37-19-5-7-21-39(37)41-25-12-27-44(50)48(41)51/h1-30,52H.
What are the key properties of CID 164734053?
CID 164734053 has a molecular weight of 681.80 g/mol, XLogP of 11.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164734053 is sourced from PubChem (CID 164734053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).