6-[8-[2,7-dimethyl-9-[8-(2-oxochromen-6-yl)octyl]fluoren-9-yl]octyl]chromen-2-one

C49H54O4 — CID 59398927

IUPAC6-[8-[2,7-dimethyl-9-[8-(2-oxochromen-6-yl)octyl]fluoren-9-yl]octyl]chromen-2-one
SMILESCc1ccc2c(c1)C(CCCCCCCCc1ccc3oc(=O)ccc3c1)(CCCCCCCCc1ccc3oc(=O)ccc3c1)c1cc(C)ccc1-2
InChIInChI=1S/C49H54O4/c1-35-17-23-41-42-24-18-36(2)32-44(42)49(43(41)31-35,29-13-9-5-3-7-11-15-37-19-25-45-39(33-37)21-27-47(50)52-45)30-14-10-6-4-8-12-16-38-20-26-46-40(34-38)22-28-48(51)53-46/h17-28,31-34H,3-16,29-30H2,1-2H3
InChIKeyYHJLAUFRYIYUGH-UHFFFAOYSA-N
MW706.97 g/mol
LogP12.73
Rot. Bonds18

About 6-[8-[2,7-dimethyl-9-[8-(2-oxochromen-6-yl)octyl]fluoren-9-yl]octyl]chromen-2-one

6-[8-[2,7-dimethyl-9-[8-(2-oxochromen-6-yl)octyl]fluoren-9-yl]octyl]chromen-2-one (PubChem CID 59398927) has the molecular formula C49H54O4 and a molecular weight of 706.97 g/mol. Its IUPAC name is 6-[8-[2,7-dimethyl-9-[8-(2-oxochromen-6-yl)octyl]fluoren-9-yl]octyl]chromen-2-one.

Molecular Properties

Compound Name6-[8-[2,7-dimethyl-9-[8-(2-oxochromen-6-yl)octyl]fluoren-9-yl]octyl]chromen-2-one
PubChem CID59398927
Molecular FormulaC49H54O4
Molecular Weight706.97 g/mol
Exact Mass706.40
IUPAC Name6-[8-[2,7-dimethyl-9-[8-(2-oxochromen-6-yl)octyl]fluoren-9-yl]octyl]chromen-2-one
SMILESCc1ccc2c(c1)C(CCCCCCCCc1ccc3oc(=O)ccc3c1)(CCCCCCCCc1ccc3oc(=O)ccc3c1)c1cc(C)ccc1-2
InChIInChI=1S/C49H54O4/c1-35-17-23-41-42-24-18-36(2)32-44(42)49(43(41)31-35,29-13-9-5-3-7-11-15-37-19-25-45-39(33-37)21-27-47(50)52-45)30-14-10-6-4-8-12-16-38-20-26-46-40(34-38)22-28-48(51)53-46/h17-28,31-34H,3-16,29-30H2,1-2H3
InChIKeyYHJLAUFRYIYUGH-UHFFFAOYSA-N
XLogP12.73
TPSA60.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.97
LogP ≤ 512.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[8-[2,7-dimethyl-9-[8-(2-oxochromen-6-yl)octyl]fluoren-9-yl]octyl]chromen-2-one with MolForge

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Related Compounds

1-N,4-N-bis(4-butylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;2,7-dimethyl-9,9-dioctylfluorene
CID 90971481
9,9-bis(3-hexylphenyl)-2,7-dimethylfluorene;9,9-bis(4-hexylphenyl)-2,7-dimethylfluorene;2,7-dimethyl-9,9-dioctylfluorene
CID 158736272
2,8-dimethyl-12,12-dioctyl-6,6-bis(4-octylphenyl)indeno[1,2-b]fluorene;1-N,1-N,4-N,4-N-tetrakis(4-methylphenyl)benzene-1,4-diamine
CID 91342827
5-[9-[5-(dimethylamino)pentyl]-2,7-dimethylfluoren-9-yl]-N,N-dimethylpentan-1-amine
CID 118000276
6-methylchromen-2-one;sulfuryl dichloride
CID 174587429
9-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-9-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)pentyl]-2,7-dimethylfluorene
CID 123883397
2-[9,9-bis(4-hexylphenyl)-7-methylfluoren-2-yl]-9,9-bis(3-hexylphenyl)-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluorene
CID 140591814
2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene
CID 155791402
2,7-dimethyl-9,9-bis[8-(1-methylcyclobutyl)octyl]fluorene
CID 58151394
2,7-dimethyl-9,9-dioctylfluorene;9,9-dioctylfluorene
CID 162081308
6-[2,7-dimethyl-9-[6-(trimethylazaniumyl)hexyl]fluoren-9-yl]hexyl-trimethylazanium;iodide;hydroiodide
CID 158580747
CID 173488082
CID 173488082

Frequently Asked Questions

What is the IUPAC name of 6-[8-[2,7-dimethyl-9-[8-(2-oxochromen-6-yl)octyl]fluoren-9-yl]octyl]chromen-2-one?
The IUPAC name of 6-[8-[2,7-dimethyl-9-[8-(2-oxochromen-6-yl)octyl]fluoren-9-yl]octyl]chromen-2-one (CID 59398927) is 6-[8-[2,7-dimethyl-9-[8-(2-oxochromen-6-yl)octyl]fluoren-9-yl]octyl]chromen-2-one.
What is the SMILES notation for 6-[8-[2,7-dimethyl-9-[8-(2-oxochromen-6-yl)octyl]fluoren-9-yl]octyl]chromen-2-one?
The canonical SMILES for 6-[8-[2,7-dimethyl-9-[8-(2-oxochromen-6-yl)octyl]fluoren-9-yl]octyl]chromen-2-one is Cc1ccc2c(c1)C(CCCCCCCCc1ccc3oc(=O)ccc3c1)(CCCCCCCCc1ccc3oc(=O)ccc3c1)c1cc(C)ccc1-2.
What is the InChIKey of 6-[8-[2,7-dimethyl-9-[8-(2-oxochromen-6-yl)octyl]fluoren-9-yl]octyl]chromen-2-one?
The InChIKey is YHJLAUFRYIYUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H54O4/c1-35-17-23-41-42-24-18-36(2)32-44(42)49(43(41)31-35,29-13-9-5-3-7-11-15-37-19-25-45-39(33-37)21-27-47(50)52-45)30-14-10-6-4-8-12-16-38-20-26-46-40(34-38)22-28-48(51)53-46/h17-28,31-34H,3-16,29-30H2,1-2H3.
What are the key properties of 6-[8-[2,7-dimethyl-9-[8-(2-oxochromen-6-yl)octyl]fluoren-9-yl]octyl]chromen-2-one?
6-[8-[2,7-dimethyl-9-[8-(2-oxochromen-6-yl)octyl]fluoren-9-yl]octyl]chromen-2-one has a molecular weight of 706.97 g/mol, XLogP of 12.73, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[8-[2,7-dimethyl-9-[8-(2-oxochromen-6-yl)octyl]fluoren-9-yl]octyl]chromen-2-one is sourced from PubChem (CID 59398927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).