ethenyl 4-[3,9-bis(4-butylphenyl)-5-phenylindolo[3,2-c]carbazol-12-yl]-2-ethyl-2-methylpentanoate

C54H56N2O2 — CID 118983087

IUPACethenyl 4-[3,9-bis(4-butylphenyl)-5-phenylindolo[3,2-c]carbazol-12-yl]-2-ethyl-2-methylpentanoate
SMILESC=COC(=O)C(C)(CC)CC(C)n1c2ccc(-c3ccc(CCCC)cc3)cc2c2ccc3c(c4ccc(-c5ccc(CCCC)cc5)cc4n3-c3ccccc3)c21
InChIInChI=1S/C54H56N2O2/c1-7-11-16-38-20-24-40(25-21-38)42-29-32-48-47(34-42)45-31-33-49-51(52(45)55(48)37(5)36-54(6,9-3)53(57)58-10-4)46-30-28-43(41-26-22-39(23-27-41)17-12-8-2)35-50(46)56(49)44-18-14-13-15-19-44/h10,13-15,18-35,37H,4,7-9,11-12,16-17,36H2,1-3,5-6H3
InChIKeyNTQVAOGBLBNQGF-UHFFFAOYSA-N
MW765.05 g/mol
LogP14.96
Rot. Bonds15

About ethenyl 4-[3,9-bis(4-butylphenyl)-5-phenylindolo[3,2-c]carbazol-12-yl]-2-ethyl-2-methylpentanoate

ethenyl 4-[3,9-bis(4-butylphenyl)-5-phenylindolo[3,2-c]carbazol-12-yl]-2-ethyl-2-methylpentanoate (PubChem CID 118983087) has the molecular formula C54H56N2O2 and a molecular weight of 765.05 g/mol. Its IUPAC name is ethenyl 4-[3,9-bis(4-butylphenyl)-5-phenylindolo[3,2-c]carbazol-12-yl]-2-ethyl-2-methylpentanoate.

Molecular Properties

Compound Nameethenyl 4-[3,9-bis(4-butylphenyl)-5-phenylindolo[3,2-c]carbazol-12-yl]-2-ethyl-2-methylpentanoate
PubChem CID118983087
Molecular FormulaC54H56N2O2
Molecular Weight765.05 g/mol
Exact Mass764.43
IUPAC Nameethenyl 4-[3,9-bis(4-butylphenyl)-5-phenylindolo[3,2-c]carbazol-12-yl]-2-ethyl-2-methylpentanoate
SMILESC=COC(=O)C(C)(CC)CC(C)n1c2ccc(-c3ccc(CCCC)cc3)cc2c2ccc3c(c4ccc(-c5ccc(CCCC)cc5)cc4n3-c3ccccc3)c21
InChIInChI=1S/C54H56N2O2/c1-7-11-16-38-20-24-40(25-21-38)42-29-32-48-47(34-42)45-31-33-49-51(52(45)55(48)37(5)36-54(6,9-3)53(57)58-10-4)46-30-28-43(41-26-22-39(23-27-41)17-12-8-2)35-50(46)56(49)44-18-14-13-15-19-44/h10,13-15,18-35,37H,4,7-9,11-12,16-17,36H2,1-3,5-6H3
InChIKeyNTQVAOGBLBNQGF-UHFFFAOYSA-N
XLogP14.96
TPSA36.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.05
LogP ≤ 514.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethenyl 4-[3,9-bis(4-butylphenyl)-5-phenylindolo[3,2-c]carbazol-12-yl]-2-ethyl-2-methylpentanoate?
The IUPAC name of ethenyl 4-[3,9-bis(4-butylphenyl)-5-phenylindolo[3,2-c]carbazol-12-yl]-2-ethyl-2-methylpentanoate (CID 118983087) is ethenyl 4-[3,9-bis(4-butylphenyl)-5-phenylindolo[3,2-c]carbazol-12-yl]-2-ethyl-2-methylpentanoate.
What is the SMILES notation for ethenyl 4-[3,9-bis(4-butylphenyl)-5-phenylindolo[3,2-c]carbazol-12-yl]-2-ethyl-2-methylpentanoate?
The canonical SMILES for ethenyl 4-[3,9-bis(4-butylphenyl)-5-phenylindolo[3,2-c]carbazol-12-yl]-2-ethyl-2-methylpentanoate is C=COC(=O)C(C)(CC)CC(C)n1c2ccc(-c3ccc(CCCC)cc3)cc2c2ccc3c(c4ccc(-c5ccc(CCCC)cc5)cc4n3-c3ccccc3)c21.
What is the InChIKey of ethenyl 4-[3,9-bis(4-butylphenyl)-5-phenylindolo[3,2-c]carbazol-12-yl]-2-ethyl-2-methylpentanoate?
The InChIKey is NTQVAOGBLBNQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H56N2O2/c1-7-11-16-38-20-24-40(25-21-38)42-29-32-48-47(34-42)45-31-33-49-51(52(45)55(48)37(5)36-54(6,9-3)53(57)58-10-4)46-30-28-43(41-26-22-39(23-27-41)17-12-8-2)35-50(46)56(49)44-18-14-13-15-19-44/h10,13-15,18-35,37H,4,7-9,11-12,16-17,36H2,1-3,5-6H3.
What are the key properties of ethenyl 4-[3,9-bis(4-butylphenyl)-5-phenylindolo[3,2-c]carbazol-12-yl]-2-ethyl-2-methylpentanoate?
ethenyl 4-[3,9-bis(4-butylphenyl)-5-phenylindolo[3,2-c]carbazol-12-yl]-2-ethyl-2-methylpentanoate has a molecular weight of 765.05 g/mol, XLogP of 14.96, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 4-[3,9-bis(4-butylphenyl)-5-phenylindolo[3,2-c]carbazol-12-yl]-2-ethyl-2-methylpentanoate is sourced from PubChem (CID 118983087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).