CID 166569790

C51H31 — CID 166569790

IUPAC—
SMILESc1ccc2c(c1)[C](C(=C1c3ccccc3-c3ccccc31)c1ccc(-c3ccc4c5ccccc5c5ccccc5c4c3)cc1)c1ccccc1-2
InChIInChI=1S/C51H31/c1-2-15-37-35(13-1)36-14-3-4-20-42(36)48-31-34(29-30-43(37)48)32-25-27-33(28-26-32)49(50-44-21-9-5-16-38(44)39-17-6-10-22-45(39)50)51-46-23-11-7-18-40(46)41-19-8-12-24-47(41)51/h1-31H
InChIKeyJSEGAPKJIFUDRY-UHFFFAOYSA-N
MW643.81 g/mol
LogP13.40
Rot. Bonds3

About CID 166569790

CID 166569790 (PubChem CID 166569790) has the molecular formula C51H31 and a molecular weight of 643.81 g/mol.

Molecular Properties

Compound NameCID 166569790
PubChem CID166569790
Molecular FormulaC51H31
Molecular Weight643.81 g/mol
Exact Mass643.24
IUPAC Name—
SMILESc1ccc2c(c1)[C](C(=C1c3ccccc3-c3ccccc31)c1ccc(-c3ccc4c5ccccc5c5ccccc5c4c3)cc1)c1ccccc1-2
InChIInChI=1S/C51H31/c1-2-15-37-35(13-1)36-14-3-4-20-42(36)48-31-34(29-30-43(37)48)32-25-27-33(28-26-32)49(50-44-21-9-5-16-38(44)39-17-6-10-22-45(39)50)51-46-23-11-7-18-40(46)41-19-8-12-24-47(41)51/h1-31H
InChIKeyJSEGAPKJIFUDRY-UHFFFAOYSA-N
XLogP13.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.81
LogP ≤ 513.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

CID 166569763
CID 166569763
2-[4-[4-(9,10-dihydroxyphenanthren-2-yl)phenyl]phenyl]phenanthrene-9,10-diol
CID 88935473
2-(5,8-dinaphthalen-1-ylnaphthalen-2-yl)triphenylene
CID 161163612
2-[3,5-bis(3,5-diphenylphenyl)phenyl]triphenylene
CID 167425355
2-phenyl-7-(3-phenylphenyl)triphenylene
CID 140787387
2,4-bis(3-phenylphenyl)-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine
CID 118545362
2-[2-methyl-4-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]triphenylene
CID 123442810
2-[3-[3-(3-phenylphenyl)phenyl]-5-[3-(4-phenylphenyl)phenyl]phenyl]triphenylene
CID 167425257
2-phenyl-4-(3-phenylphenyl)-6-[2-(3-triphenylen-2-ylphenyl)phenyl]-1,3,5-triazine
CID 137389686
2,4-diphenyl-6-(4-triphenylen-2-ylphenyl)-1,3,5-triazine
CID 118231237
2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-triphenylen-2-yl-1,3,5-triazine
CID 139521301
2-(16-dibenzofuran-2-yl-5-octacyclo[18.16.0.02,7.08,13.014,19.022,35.023,28.029,34]hexatriaconta-1(20),2(7),3,5,8,10,12,14(19),15,17,21,23,25,27,29,31,33,35-octadecaenyl)dibenzofuran
CID 134428938

Frequently Asked Questions

What is the IUPAC name of CID 166569790?
The IUPAC name of CID 166569790 (CID 166569790) is not available.
What is the SMILES notation for CID 166569790?
The canonical SMILES for CID 166569790 is c1ccc2c(c1)[C](C(=C1c3ccccc3-c3ccccc31)c1ccc(-c3ccc4c5ccccc5c5ccccc5c4c3)cc1)c1ccccc1-2.
What is the InChIKey of CID 166569790?
The InChIKey is JSEGAPKJIFUDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31/c1-2-15-37-35(13-1)36-14-3-4-20-42(36)48-31-34(29-30-43(37)48)32-25-27-33(28-26-32)49(50-44-21-9-5-16-38(44)39-17-6-10-22-45(39)50)51-46-23-11-7-18-40(46)41-19-8-12-24-47(41)51/h1-31H.
What are the key properties of CID 166569790?
CID 166569790 has a molecular weight of 643.81 g/mol, XLogP of 13.40, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166569790 is sourced from PubChem (CID 166569790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).