3-[5-[7-[4-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]phenyl]-9,9-dimethylfluoren-2-yl]thiophen-2-yl]-8,9-dihydrobenzo[g]chromen-2-one

C52H43NO4S — CID 142252718

IUPAC3-[5-[7-[4-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]phenyl]-9,9-dimethylfluoren-2-yl]thiophen-2-yl]-8,9-dihydrobenzo[g]chromen-2-one
SMILESCCN(CC)c1ccc2c(C)c(-c3ccc(-c4ccc5c(c4)C(C)(C)c4cc(-c6ccc(-c7cc8cc9c(cc8oc7=O)CCC=C9)s6)ccc4-5)cc3)c(=O)oc2c1
InChIInChI=1S/C52H43NO4S/c1-6-53(7-2)38-18-21-39-30(3)49(51(55)57-46(39)29-38)32-14-12-31(13-15-32)35-16-19-40-41-20-17-36(27-44(41)52(4,5)43(40)26-35)47-22-23-48(58-47)42-25-37-24-33-10-8-9-11-34(33)28-45(37)56-50(42)54/h8,10,12-29H,6-7,9,11H2,1-5H3
InChIKeyKLLXEHIKMADMQB-UHFFFAOYSA-N
MW777.99 g/mol
LogP13.05
Rot. Bonds7

About 3-[5-[7-[4-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]phenyl]-9,9-dimethylfluoren-2-yl]thiophen-2-yl]-8,9-dihydrobenzo[g]chromen-2-one

3-[5-[7-[4-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]phenyl]-9,9-dimethylfluoren-2-yl]thiophen-2-yl]-8,9-dihydrobenzo[g]chromen-2-one (PubChem CID 142252718) has the molecular formula C52H43NO4S and a molecular weight of 777.99 g/mol. Its IUPAC name is 3-[5-[7-[4-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]phenyl]-9,9-dimethylfluoren-2-yl]thiophen-2-yl]-8,9-dihydrobenzo[g]chromen-2-one.

Molecular Properties

Compound Name3-[5-[7-[4-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]phenyl]-9,9-dimethylfluoren-2-yl]thiophen-2-yl]-8,9-dihydrobenzo[g]chromen-2-one
PubChem CID142252718
Molecular FormulaC52H43NO4S
Molecular Weight777.99 g/mol
Exact Mass777.29
IUPAC Name3-[5-[7-[4-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]phenyl]-9,9-dimethylfluoren-2-yl]thiophen-2-yl]-8,9-dihydrobenzo[g]chromen-2-one
SMILESCCN(CC)c1ccc2c(C)c(-c3ccc(-c4ccc5c(c4)C(C)(C)c4cc(-c6ccc(-c7cc8cc9c(cc8oc7=O)CCC=C9)s6)ccc4-5)cc3)c(=O)oc2c1
InChIInChI=1S/C52H43NO4S/c1-6-53(7-2)38-18-21-39-30(3)49(51(55)57-46(39)29-38)32-14-12-31(13-15-32)35-16-19-40-41-20-17-36(27-44(41)52(4,5)43(40)26-35)47-22-23-48(58-47)42-25-37-24-33-10-8-9-11-34(33)28-45(37)56-50(42)54/h8,10,12-29H,6-7,9,11H2,1-5H3
InChIKeyKLLXEHIKMADMQB-UHFFFAOYSA-N
XLogP13.05
TPSA63.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.99
LogP ≤ 513.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-[5-(4-dibenzofuran-2-ylphenyl)thiophen-2-yl]-9,9-dimethyl-N,N-bis(4-phenylphenyl)fluoren-2-amine;N-[4-[5-(4-dibenzofuran-2-ylphenyl)thiophen-2-yl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;N-[4-[4-[5-(4-dibenzofuran-2-ylphenyl)thiophen-2-yl]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 159025107
2-(5,6-dihydronaphthalen-2-yl)-7-iodo-9,9-dimethylfluorene
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7-(diethylamino)-3-(7-methylbenzo[e][1,3]benzothiazol-2-yl)chromen-2-one
CID 58927036
N-(3-dibenzofuran-2-ylphenyl)-N-(5,6-dihydronaphthalen-2-yl)-9,9-dimethylfluoren-2-amine
CID 118487128
7-(diethylamino)-3-(5-methyl-1,3,4-thiadiazol-2-yl)chromen-2-one
CID 10519425
N-[4-[7-(9,9-dimethylfluoren-2-yl)-3,4,10-triphenyltriphenylen-1-yl]phenyl]-N-phenyl-5,6-dihydronaphthalen-1-amine
CID 89083660
3-[7-[7-(diethylamino)-2-oxochromen-3-yl]-9-methylcarbazol-2-yl]-7-methylbenzo[h]chromen-2-one
CID 142252635
6-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]-9,9-dimethyl-22-oxahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),16(21),17-decaene
CID 163920147
2-(7,9,9-trimethylfluoren-2-yl)-5-[5-(7,9,9-trimethylfluoren-2-yl)thiophen-2-yl]thiophene
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N-[4-[3,5-bis(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-N-dibenzofuran-3-yldibenzofuran-3-amine
CID 70808654
N-(4-dibenzofuran-3-ylphenyl)-9,9-dimethyl-N-[4-[3-(4-methylphenyl)phenyl]phenyl]-7-phenylfluoren-2-amine
CID 67964437
7-[5-[5-[5-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-9,9-dimethyl-N,N-diphenylfluoren-2-amine
CID 102025534

Frequently Asked Questions

What is the IUPAC name of 3-[5-[7-[4-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]phenyl]-9,9-dimethylfluoren-2-yl]thiophen-2-yl]-8,9-dihydrobenzo[g]chromen-2-one?
The IUPAC name of 3-[5-[7-[4-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]phenyl]-9,9-dimethylfluoren-2-yl]thiophen-2-yl]-8,9-dihydrobenzo[g]chromen-2-one (CID 142252718) is 3-[5-[7-[4-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]phenyl]-9,9-dimethylfluoren-2-yl]thiophen-2-yl]-8,9-dihydrobenzo[g]chromen-2-one.
What is the SMILES notation for 3-[5-[7-[4-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]phenyl]-9,9-dimethylfluoren-2-yl]thiophen-2-yl]-8,9-dihydrobenzo[g]chromen-2-one?
The canonical SMILES for 3-[5-[7-[4-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]phenyl]-9,9-dimethylfluoren-2-yl]thiophen-2-yl]-8,9-dihydrobenzo[g]chromen-2-one is CCN(CC)c1ccc2c(C)c(-c3ccc(-c4ccc5c(c4)C(C)(C)c4cc(-c6ccc(-c7cc8cc9c(cc8oc7=O)CCC=C9)s6)ccc4-5)cc3)c(=O)oc2c1.
What is the InChIKey of 3-[5-[7-[4-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]phenyl]-9,9-dimethylfluoren-2-yl]thiophen-2-yl]-8,9-dihydrobenzo[g]chromen-2-one?
The InChIKey is KLLXEHIKMADMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H43NO4S/c1-6-53(7-2)38-18-21-39-30(3)49(51(55)57-46(39)29-38)32-14-12-31(13-15-32)35-16-19-40-41-20-17-36(27-44(41)52(4,5)43(40)26-35)47-22-23-48(58-47)42-25-37-24-33-10-8-9-11-34(33)28-45(37)56-50(42)54/h8,10,12-29H,6-7,9,11H2,1-5H3.
What are the key properties of 3-[5-[7-[4-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]phenyl]-9,9-dimethylfluoren-2-yl]thiophen-2-yl]-8,9-dihydrobenzo[g]chromen-2-one?
3-[5-[7-[4-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]phenyl]-9,9-dimethylfluoren-2-yl]thiophen-2-yl]-8,9-dihydrobenzo[g]chromen-2-one has a molecular weight of 777.99 g/mol, XLogP of 13.05, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[7-[4-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]phenyl]-9,9-dimethylfluoren-2-yl]thiophen-2-yl]-8,9-dihydrobenzo[g]chromen-2-one is sourced from PubChem (CID 142252718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).