methyl 2-[4-(diethylamino)phenyl]-6-[4-(4-pentylphenyl)phenyl]-2-phenylbenzo[h]chromene-5-carboxylate

C48H47NO3 — CID 58274171

IUPACmethyl 2-[4-(diethylamino)phenyl]-6-[4-(4-pentylphenyl)phenyl]-2-phenylbenzo[h]chromene-5-carboxylate
SMILESCCCCCc1ccc(-c2ccc(-c3c(C(=O)OC)c4c(c5ccccc35)OC(c3ccccc3)(c3ccc(N(CC)CC)cc3)C=C4)cc2)cc1
InChIInChI=1S/C48H47NO3/c1-5-8-10-15-34-20-22-35(23-21-34)36-24-26-37(27-25-36)44-41-18-13-14-19-42(41)46-43(45(44)47(50)51-4)32-33-48(52-46,38-16-11-9-12-17-38)39-28-30-40(31-29-39)49(6-2)7-3/h9,11-14,16-33H,5-8,10,15H2,1-4H3
InChIKeyJDDSKDVABHJRGF-UHFFFAOYSA-N
MW685.91 g/mol
LogP11.89
Rot. Bonds12

About methyl 2-[4-(diethylamino)phenyl]-6-[4-(4-pentylphenyl)phenyl]-2-phenylbenzo[h]chromene-5-carboxylate

methyl 2-[4-(diethylamino)phenyl]-6-[4-(4-pentylphenyl)phenyl]-2-phenylbenzo[h]chromene-5-carboxylate (PubChem CID 58274171) has the molecular formula C48H47NO3 and a molecular weight of 685.91 g/mol. Its IUPAC name is methyl 2-[4-(diethylamino)phenyl]-6-[4-(4-pentylphenyl)phenyl]-2-phenylbenzo[h]chromene-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(diethylamino)phenyl]-6-[4-(4-pentylphenyl)phenyl]-2-phenylbenzo[h]chromene-5-carboxylate
PubChem CID58274171
Molecular FormulaC48H47NO3
Molecular Weight685.91 g/mol
Exact Mass685.36
IUPAC Namemethyl 2-[4-(diethylamino)phenyl]-6-[4-(4-pentylphenyl)phenyl]-2-phenylbenzo[h]chromene-5-carboxylate
SMILESCCCCCc1ccc(-c2ccc(-c3c(C(=O)OC)c4c(c5ccccc35)OC(c3ccccc3)(c3ccc(N(CC)CC)cc3)C=C4)cc2)cc1
InChIInChI=1S/C48H47NO3/c1-5-8-10-15-34-20-22-35(23-21-34)36-24-26-37(27-25-36)44-41-18-13-14-19-42(41)46-43(45(44)47(50)51-4)32-33-48(52-46,38-16-11-9-12-17-38)39-28-30-40(31-29-39)49(6-2)7-3/h9,11-14,16-33H,5-8,10,15H2,1-4H3
InChIKeyJDDSKDVABHJRGF-UHFFFAOYSA-N
XLogP11.89
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.91
LogP ≤ 511.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

21,21-bis(4-hexylphenyl)-N,N,5-triphenyl-5-(4-phenylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-18-amine
CID 153408481
methyl 11-methyl-3,3-diphenylnaphtho[1,2-h]chromene-12-carboxylate
CID 22412475
methyl 6-[2-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]acetyl]oxy-2-(4-methylphenyl)-2-phenylbenzo[h]chromene-5-carboxylate
CID 158941285
methyl 6-(2-methylpropanoyloxy)-2,2-diphenylbenzo[h]chromene-5-carboxylate
CID 18916132
methyl 6-ethoxy-2,2-bis(4-methoxyphenyl)benzo[h]chromene-5-carboxylate
CID 67813915
5-[4-[21,21-bis(4-hexylphenyl)-5-phenyl-18-(N-phenylanilino)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenyl]thiophene-2-carbaldehyde
CID 135383363
methyl 2-(4-methoxyphenyl)-2-(4-methylphenyl)-6-phenyl-10,11-dihydro-[1]benzofuro[5,4-h]chromene-5-carboxylate
CID 118242212
ethyl 6-(2-oxoethyl)-2-(4-phenylphenyl)-2-(4-propoxyphenyl)benzo[h]chromene-5-carboxylate
CID 145126589
methyl 2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-6-[2-(2-methylprop-2-enylperoxy)ethoxy]-2-phenylbenzo[h]chromene-5-carboxylate
CID 166731002
1,3,5-tris(4-phenylphenyl)-2,4,6-tris(4-tetradecylphenyl)benzene
CID 132609480
21,21-diethyl-5-(4-hexylphenyl)-18-isocyano-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene
CID 171403187
methyl 6-hydroxy-2,2-bis(4-methoxyphenyl)-8-[5-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxy-2-phenylbenzoyl]oxybenzo[h]chromene-5-carboxylate
CID 121483024

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(diethylamino)phenyl]-6-[4-(4-pentylphenyl)phenyl]-2-phenylbenzo[h]chromene-5-carboxylate?
The IUPAC name of methyl 2-[4-(diethylamino)phenyl]-6-[4-(4-pentylphenyl)phenyl]-2-phenylbenzo[h]chromene-5-carboxylate (CID 58274171) is methyl 2-[4-(diethylamino)phenyl]-6-[4-(4-pentylphenyl)phenyl]-2-phenylbenzo[h]chromene-5-carboxylate.
What is the SMILES notation for methyl 2-[4-(diethylamino)phenyl]-6-[4-(4-pentylphenyl)phenyl]-2-phenylbenzo[h]chromene-5-carboxylate?
The canonical SMILES for methyl 2-[4-(diethylamino)phenyl]-6-[4-(4-pentylphenyl)phenyl]-2-phenylbenzo[h]chromene-5-carboxylate is CCCCCc1ccc(-c2ccc(-c3c(C(=O)OC)c4c(c5ccccc35)OC(c3ccccc3)(c3ccc(N(CC)CC)cc3)C=C4)cc2)cc1.
What is the InChIKey of methyl 2-[4-(diethylamino)phenyl]-6-[4-(4-pentylphenyl)phenyl]-2-phenylbenzo[h]chromene-5-carboxylate?
The InChIKey is JDDSKDVABHJRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H47NO3/c1-5-8-10-15-34-20-22-35(23-21-34)36-24-26-37(27-25-36)44-41-18-13-14-19-42(41)46-43(45(44)47(50)51-4)32-33-48(52-46,38-16-11-9-12-17-38)39-28-30-40(31-29-39)49(6-2)7-3/h9,11-14,16-33H,5-8,10,15H2,1-4H3.
What are the key properties of methyl 2-[4-(diethylamino)phenyl]-6-[4-(4-pentylphenyl)phenyl]-2-phenylbenzo[h]chromene-5-carboxylate?
methyl 2-[4-(diethylamino)phenyl]-6-[4-(4-pentylphenyl)phenyl]-2-phenylbenzo[h]chromene-5-carboxylate has a molecular weight of 685.91 g/mol, XLogP of 11.89, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(diethylamino)phenyl]-6-[4-(4-pentylphenyl)phenyl]-2-phenylbenzo[h]chromene-5-carboxylate is sourced from PubChem (CID 58274171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).