ethane;2-[3-[9-[2-(2-methylprop-2-enoyloxy)ethyl]carbazol-1-yl]carbazol-9-yl]ethyl 2-methylprop-2-enoate

C40H44N2O4 — CID 159524254

IUPACethane;2-[3-[9-[2-(2-methylprop-2-enoyloxy)ethyl]carbazol-1-yl]carbazol-9-yl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCn1c2ccccc2c2cc(-c3cccc4c5ccccc5n(CCOC(=O)C(=C)C)c34)ccc21.CC.CC
InChIInChI=1S/C36H32N2O4.2C2H6/c1-23(2)35(39)41-20-18-37-31-14-7-6-11-28(31)30-22-25(16-17-33(30)37)26-12-9-13-29-27-10-5-8-15-32(27)38(34(26)29)19-21-42-36(40)24(3)4;2*1-2/h5-17,22H,1,3,18-21H2,2,4H3;2*1-2H3
InChIKeyMCEPSEISZGZZTD-UHFFFAOYSA-N
MW616.80 g/mol
LogP9.86
Rot. Bonds9

About ethane;2-[3-[9-[2-(2-methylprop-2-enoyloxy)ethyl]carbazol-1-yl]carbazol-9-yl]ethyl 2-methylprop-2-enoate

ethane;2-[3-[9-[2-(2-methylprop-2-enoyloxy)ethyl]carbazol-1-yl]carbazol-9-yl]ethyl 2-methylprop-2-enoate (PubChem CID 159524254) has the molecular formula C40H44N2O4 and a molecular weight of 616.80 g/mol. Its IUPAC name is ethane;2-[3-[9-[2-(2-methylprop-2-enoyloxy)ethyl]carbazol-1-yl]carbazol-9-yl]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Nameethane;2-[3-[9-[2-(2-methylprop-2-enoyloxy)ethyl]carbazol-1-yl]carbazol-9-yl]ethyl 2-methylprop-2-enoate
PubChem CID159524254
Molecular FormulaC40H44N2O4
Molecular Weight616.80 g/mol
Exact Mass616.33
IUPAC Nameethane;2-[3-[9-[2-(2-methylprop-2-enoyloxy)ethyl]carbazol-1-yl]carbazol-9-yl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCn1c2ccccc2c2cc(-c3cccc4c5ccccc5n(CCOC(=O)C(=C)C)c34)ccc21.CC.CC
InChIInChI=1S/C36H32N2O4.2C2H6/c1-23(2)35(39)41-20-18-37-31-14-7-6-11-28(31)30-22-25(16-17-33(30)37)26-12-9-13-29-27-10-5-8-15-32(27)38(34(26)29)19-21-42-36(40)24(3)4;2*1-2/h5-17,22H,1,3,18-21H2,2,4H3;2*1-2H3
InChIKeyMCEPSEISZGZZTD-UHFFFAOYSA-N
XLogP9.86
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.80
LogP ≤ 59.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[3-[9-[2-(2-methylprop-2-enoyloxy)ethyl]carbazol-1-yl]carbazol-9-yl]ethyl 2-methylprop-2-enoate?
The IUPAC name of ethane;2-[3-[9-[2-(2-methylprop-2-enoyloxy)ethyl]carbazol-1-yl]carbazol-9-yl]ethyl 2-methylprop-2-enoate (CID 159524254) is ethane;2-[3-[9-[2-(2-methylprop-2-enoyloxy)ethyl]carbazol-1-yl]carbazol-9-yl]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for ethane;2-[3-[9-[2-(2-methylprop-2-enoyloxy)ethyl]carbazol-1-yl]carbazol-9-yl]ethyl 2-methylprop-2-enoate?
The canonical SMILES for ethane;2-[3-[9-[2-(2-methylprop-2-enoyloxy)ethyl]carbazol-1-yl]carbazol-9-yl]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCn1c2ccccc2c2cc(-c3cccc4c5ccccc5n(CCOC(=O)C(=C)C)c34)ccc21.CC.CC.
What is the InChIKey of ethane;2-[3-[9-[2-(2-methylprop-2-enoyloxy)ethyl]carbazol-1-yl]carbazol-9-yl]ethyl 2-methylprop-2-enoate?
The InChIKey is MCEPSEISZGZZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N2O4.2C2H6/c1-23(2)35(39)41-20-18-37-31-14-7-6-11-28(31)30-22-25(16-17-33(30)37)26-12-9-13-29-27-10-5-8-15-32(27)38(34(26)29)19-21-42-36(40)24(3)4;2*1-2/h5-17,22H,1,3,18-21H2,2,4H3;2*1-2H3.
What are the key properties of ethane;2-[3-[9-[2-(2-methylprop-2-enoyloxy)ethyl]carbazol-1-yl]carbazol-9-yl]ethyl 2-methylprop-2-enoate?
ethane;2-[3-[9-[2-(2-methylprop-2-enoyloxy)ethyl]carbazol-1-yl]carbazol-9-yl]ethyl 2-methylprop-2-enoate has a molecular weight of 616.80 g/mol, XLogP of 9.86, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[3-[9-[2-(2-methylprop-2-enoyloxy)ethyl]carbazol-1-yl]carbazol-9-yl]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 159524254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).