ethane;methyl 4-[6-(9H-fluoren-1-yl)pyren-1-yl]benzoate

C39H30O2 — CID 143424103

IUPACethane;methyl 4-[6-(9H-fluoren-1-yl)pyren-1-yl]benzoate
SMILESCC.COC(=O)c1ccc(-c2ccc3ccc4c(-c5cccc6c5Cc5ccccc5-6)ccc5ccc2c3c54)cc1
InChIInChI=1S/C37H24O2.C2H6/c1-39-37(38)25-11-9-22(10-12-25)28-17-13-23-16-20-33-31(18-14-24-15-19-32(28)35(23)36(24)33)30-8-4-7-29-27-6-3-2-5-26(27)21-34(29)30;1-2/h2-20H,21H2,1H3;1-2H3
InChIKeyUIRXPPMOCFQZKO-UHFFFAOYSA-N
MW530.67 g/mol
LogP10.30
Rot. Bonds3

About ethane;methyl 4-[6-(9H-fluoren-1-yl)pyren-1-yl]benzoate

ethane;methyl 4-[6-(9H-fluoren-1-yl)pyren-1-yl]benzoate (PubChem CID 143424103) has the molecular formula C39H30O2 and a molecular weight of 530.67 g/mol. Its IUPAC name is ethane;methyl 4-[6-(9H-fluoren-1-yl)pyren-1-yl]benzoate.

Molecular Properties

Compound Nameethane;methyl 4-[6-(9H-fluoren-1-yl)pyren-1-yl]benzoate
PubChem CID143424103
Molecular FormulaC39H30O2
Molecular Weight530.67 g/mol
Exact Mass530.22
IUPAC Nameethane;methyl 4-[6-(9H-fluoren-1-yl)pyren-1-yl]benzoate
SMILESCC.COC(=O)c1ccc(-c2ccc3ccc4c(-c5cccc6c5Cc5ccccc5-6)ccc5ccc2c3c54)cc1
InChIInChI=1S/C37H24O2.C2H6/c1-39-37(38)25-11-9-22(10-12-25)28-17-13-23-16-20-33-31(18-14-24-15-19-32(28)35(23)36(24)33)30-8-4-7-29-27-6-3-2-5-26(27)21-34(29)30;1-2/h2-20H,21H2,1H3;1-2H3
InChIKeyUIRXPPMOCFQZKO-UHFFFAOYSA-N
XLogP10.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 510.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[6-[4-(9H-fluoren-1-yl)phenyl]pyren-1-yl]phenyl]-N-methyl-2-phenylaniline
CID 143424170
1-(9,9-dimethylfluoren-2-yl)-6-[4-(9H-fluoren-1-yl)phenyl]pyrene
CID 143920877
1-(4-tert-butylphenyl)-6-[4-[4-(9H-fluoren-1-yl)phenyl]phenyl]pyrene;ethane;1-ethyl-6-[(3E)-6-methylhepta-3,5-dien-3-yl]pyrene
CID 143920737
methyl 4-(2-hydroxyphenyl)benzoate
CID 4564856
phenyl-(4-pyren-1-ylphenyl)methanone
CID 102198939
methyl 4-[4-[2-(9H-fluoren-3-yl)ethynyl]phenyl]benzoate
CID 18738100
1-naphthalen-1-yl-11H-benzo[a]fluorene
CID 157136460
2-methoxy-3-(4-methoxycarbonylphenyl)benzoic acid
CID 53227127
19-[3-(3,5-diphenylphenyl)phenyl]pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
CID 123937708
1-(9H-fluoren-1-yl)-9H-fluorene
CID 19077838
1-(2,3-dimethoxyphenyl)-9H-fluorene
CID 150272251
1-[4-[2-(4-ethyl-9H-fluoren-1-yl)phenyl]sulfonylphenyl]pyrene;trifluoro(methylsulfonyl)methane
CID 157132043

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-[6-(9H-fluoren-1-yl)pyren-1-yl]benzoate?
The IUPAC name of ethane;methyl 4-[6-(9H-fluoren-1-yl)pyren-1-yl]benzoate (CID 143424103) is ethane;methyl 4-[6-(9H-fluoren-1-yl)pyren-1-yl]benzoate.
What is the SMILES notation for ethane;methyl 4-[6-(9H-fluoren-1-yl)pyren-1-yl]benzoate?
The canonical SMILES for ethane;methyl 4-[6-(9H-fluoren-1-yl)pyren-1-yl]benzoate is CC.COC(=O)c1ccc(-c2ccc3ccc4c(-c5cccc6c5Cc5ccccc5-6)ccc5ccc2c3c54)cc1.
What is the InChIKey of ethane;methyl 4-[6-(9H-fluoren-1-yl)pyren-1-yl]benzoate?
The InChIKey is UIRXPPMOCFQZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24O2.C2H6/c1-39-37(38)25-11-9-22(10-12-25)28-17-13-23-16-20-33-31(18-14-24-15-19-32(28)35(23)36(24)33)30-8-4-7-29-27-6-3-2-5-26(27)21-34(29)30;1-2/h2-20H,21H2,1H3;1-2H3.
What are the key properties of ethane;methyl 4-[6-(9H-fluoren-1-yl)pyren-1-yl]benzoate?
ethane;methyl 4-[6-(9H-fluoren-1-yl)pyren-1-yl]benzoate has a molecular weight of 530.67 g/mol, XLogP of 10.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-[6-(9H-fluoren-1-yl)pyren-1-yl]benzoate is sourced from PubChem (CID 143424103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).