1,3-dimethyl-1,3-bis[4-(2-pyren-1-ylethynyl)phenyl]urea

C51H32N2O — CID 102034544

IUPAC1,3-dimethyl-1,3-bis[4-(2-pyren-1-ylethynyl)phenyl]urea
SMILESCN(C(=O)N(C)c1ccc(C#Cc2ccc3ccc4cccc5ccc2c3c45)cc1)c1ccc(C#Cc2ccc3ccc4cccc5ccc2c3c45)cc1
InChIInChI=1S/C51H32N2O/c1-52(43-27-11-33(12-28-43)9-15-35-17-19-41-23-21-37-5-3-7-39-25-31-45(35)49(41)47(37)39)51(54)53(2)44-29-13-34(14-30-44)10-16-36-18-20-42-24-22-38-6-4-8-40-26-32-46(36)50(42)48(38)40/h3-8,11-14,17-32H,1-2H3
InChIKeyKGPLDRRRHPPQDB-UHFFFAOYSA-N
MW688.83 g/mol
LogP11.97
Rot. Bonds2

About 1,3-dimethyl-1,3-bis[4-(2-pyren-1-ylethynyl)phenyl]urea

1,3-dimethyl-1,3-bis[4-(2-pyren-1-ylethynyl)phenyl]urea (PubChem CID 102034544) has the molecular formula C51H32N2O and a molecular weight of 688.83 g/mol. Its IUPAC name is 1,3-dimethyl-1,3-bis[4-(2-pyren-1-ylethynyl)phenyl]urea.

Molecular Properties

Compound Name1,3-dimethyl-1,3-bis[4-(2-pyren-1-ylethynyl)phenyl]urea
PubChem CID102034544
Molecular FormulaC51H32N2O
Molecular Weight688.83 g/mol
Exact Mass688.25
IUPAC Name1,3-dimethyl-1,3-bis[4-(2-pyren-1-ylethynyl)phenyl]urea
SMILESCN(C(=O)N(C)c1ccc(C#Cc2ccc3ccc4cccc5ccc2c3c45)cc1)c1ccc(C#Cc2ccc3ccc4cccc5ccc2c3c45)cc1
InChIInChI=1S/C51H32N2O/c1-52(43-27-11-33(12-28-43)9-15-35-17-19-41-23-21-37-5-3-7-39-25-31-45(35)49(41)47(37)39)51(54)53(2)44-29-13-34(14-30-44)10-16-36-18-20-42-24-22-38-6-4-8-40-26-32-46(36)50(42)48(38)40/h3-8,11-14,17-32H,1-2H3
InChIKeyKGPLDRRRHPPQDB-UHFFFAOYSA-N
XLogP11.97
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.83
LogP ≤ 511.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(2-pyren-1-ylethynyl)benzonitrile
CID 53231628
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N,N-diethyl-4-[[4-(2-pyren-1-ylethynyl)phenyl]iminomethyl]aniline
CID 163198843
1-[4-[2-[6-[hydroxy(pyren-1-yl)methyl]pyren-1-yl]ethynyl]phenyl]pentan-1-one
CID 177419801
1,8-bis[2-(4-propylphenyl)ethynyl]pyrene
CID 71535453
4-[2-[4-[2-[4-(dimethylamino)phenyl]ethynyl]naphthalen-1-yl]ethynyl]-N,N-dimethylaniline
CID 131997733
4-[2-[6-(2-pyridin-4-ylethynyl)pyren-1-yl]ethynyl]pyridine
CID 132518706
4-[2-[6-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]pyren-1-yl]ethynyl]-N,N-dimethylaniline
CID 102024816
1-[2-(4-ethynyl-2,3-dimethoxyphenyl)ethynyl]pyrene
CID 71445132
1,3-dimethyl-1-naphthalen-1-yl-3-phenylurea
CID 11403549
[1-methoxy-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propan-2-yl]oxy-methylphosphinic acid
CID 102136776
1-ethynyl-6-[2-[8-[2-(6-ethynylpyren-1-yl)ethynyl]naphthalen-1-yl]ethynyl]pyrene
CID 102133431

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-1,3-bis[4-(2-pyren-1-ylethynyl)phenyl]urea?
The IUPAC name of 1,3-dimethyl-1,3-bis[4-(2-pyren-1-ylethynyl)phenyl]urea (CID 102034544) is 1,3-dimethyl-1,3-bis[4-(2-pyren-1-ylethynyl)phenyl]urea.
What is the SMILES notation for 1,3-dimethyl-1,3-bis[4-(2-pyren-1-ylethynyl)phenyl]urea?
The canonical SMILES for 1,3-dimethyl-1,3-bis[4-(2-pyren-1-ylethynyl)phenyl]urea is CN(C(=O)N(C)c1ccc(C#Cc2ccc3ccc4cccc5ccc2c3c45)cc1)c1ccc(C#Cc2ccc3ccc4cccc5ccc2c3c45)cc1.
What is the InChIKey of 1,3-dimethyl-1,3-bis[4-(2-pyren-1-ylethynyl)phenyl]urea?
The InChIKey is KGPLDRRRHPPQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N2O/c1-52(43-27-11-33(12-28-43)9-15-35-17-19-41-23-21-37-5-3-7-39-25-31-45(35)49(41)47(37)39)51(54)53(2)44-29-13-34(14-30-44)10-16-36-18-20-42-24-22-38-6-4-8-40-26-32-46(36)50(42)48(38)40/h3-8,11-14,17-32H,1-2H3.
What are the key properties of 1,3-dimethyl-1,3-bis[4-(2-pyren-1-ylethynyl)phenyl]urea?
1,3-dimethyl-1,3-bis[4-(2-pyren-1-ylethynyl)phenyl]urea has a molecular weight of 688.83 g/mol, XLogP of 11.97, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-1,3-bis[4-(2-pyren-1-ylethynyl)phenyl]urea is sourced from PubChem (CID 102034544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).