3-[(2E)-3,7-dimethylocta-2,6-dienyl]-8-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-9-methoxy-3,5-dimethyl-11H-pyrano[3,2-a]carbazol-10-yl]-9-methoxy-3,5,11-trimethylpyrano[3,2-a]carbazole

C57H66N2O4 — CID 71725437

IUPAC3-[(2E)-3,7-dimethylocta-2,6-dienyl]-8-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-9-methoxy-3,5-dimethyl-11H-pyrano[3,2-a]carbazol-10-yl]-9-methoxy-3,5,11-trimethylpyrano[3,2-a]carbazole
SMILESCOc1cc2c(cc1-c1c(OC)ccc3c1[nH]c1c4c(c(C)cc13)OC(C)(C/C=C(\C)CCC=C(C)C)C=C4)c1cc(C)c3c(c1n2C)C=CC(C)(C/C=C(\C)CCC=C(C)C)O3
InChIInChI=1S/C57H66N2O4/c1-34(2)16-14-18-36(5)22-26-56(9)28-24-41-51-44(30-38(7)54(41)62-56)40-20-21-48(60-12)50(52(40)58-51)46-32-43-45-31-39(8)55-42(53(45)59(11)47(43)33-49(46)61-13)25-29-57(10,63-55)27-23-37(6)19-15-17-35(3)4/h16-17,20-25,28-33,58H,14-15,18-19,26-27H2,1-13H3/b36-22+,37-23+
InChIKeyMQUBRQMHOZTSFY-BVDGQYGUSA-N
MW843.16 g/mol
LogP15.76
Rot. Bonds13

About 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-8-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-9-methoxy-3,5-dimethyl-11H-pyrano[3,2-a]carbazol-10-yl]-9-methoxy-3,5,11-trimethylpyrano[3,2-a]carbazole

3-[(2E)-3,7-dimethylocta-2,6-dienyl]-8-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-9-methoxy-3,5-dimethyl-11H-pyrano[3,2-a]carbazol-10-yl]-9-methoxy-3,5,11-trimethylpyrano[3,2-a]carbazole (PubChem CID 71725437) has the molecular formula C57H66N2O4 and a molecular weight of 843.16 g/mol. Its IUPAC name is 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-8-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-9-methoxy-3,5-dimethyl-11H-pyrano[3,2-a]carbazol-10-yl]-9-methoxy-3,5,11-trimethylpyrano[3,2-a]carbazole.

Molecular Properties

Compound Name3-[(2E)-3,7-dimethylocta-2,6-dienyl]-8-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-9-methoxy-3,5-dimethyl-11H-pyrano[3,2-a]carbazol-10-yl]-9-methoxy-3,5,11-trimethylpyrano[3,2-a]carbazole
PubChem CID71725437
Molecular FormulaC57H66N2O4
Molecular Weight843.16 g/mol
Exact Mass842.50
IUPAC Name3-[(2E)-3,7-dimethylocta-2,6-dienyl]-8-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-9-methoxy-3,5-dimethyl-11H-pyrano[3,2-a]carbazol-10-yl]-9-methoxy-3,5,11-trimethylpyrano[3,2-a]carbazole
SMILESCOc1cc2c(cc1-c1c(OC)ccc3c1[nH]c1c4c(c(C)cc13)OC(C)(C/C=C(\C)CCC=C(C)C)C=C4)c1cc(C)c3c(c1n2C)C=CC(C)(C/C=C(\C)CCC=C(C)C)O3
InChIInChI=1S/C57H66N2O4/c1-34(2)16-14-18-36(5)22-26-56(9)28-24-41-51-44(30-38(7)54(41)62-56)40-20-21-48(60-12)50(52(40)58-51)46-32-43-45-31-39(8)55-42(53(45)59(11)47(43)33-49(46)61-13)25-29-57(10,63-55)27-23-37(6)19-15-17-35(3)4/h16-17,20-25,28-33,58H,14-15,18-19,26-27H2,1-13H3/b36-22+,37-23+
InChIKeyMQUBRQMHOZTSFY-BVDGQYGUSA-N
XLogP15.76
TPSA57.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.16
LogP ≤ 515.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-8-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-9-methoxy-3,5-dimethyl-11H-pyrano[3,2-a]carbazol-10-yl]-9-methoxy-3,5,11-trimethylpyrano[3,2-a]carbazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-8-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-9-methoxy-3,5-dimethyl-11H-pyrano[3,2-a]carbazol-10-yl]-9-methoxy-3,5,11-trimethylpyrano[3,2-a]carbazole?
The IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-8-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-9-methoxy-3,5-dimethyl-11H-pyrano[3,2-a]carbazol-10-yl]-9-methoxy-3,5,11-trimethylpyrano[3,2-a]carbazole (CID 71725437) is 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-8-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-9-methoxy-3,5-dimethyl-11H-pyrano[3,2-a]carbazol-10-yl]-9-methoxy-3,5,11-trimethylpyrano[3,2-a]carbazole.
What is the SMILES notation for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-8-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-9-methoxy-3,5-dimethyl-11H-pyrano[3,2-a]carbazol-10-yl]-9-methoxy-3,5,11-trimethylpyrano[3,2-a]carbazole?
The canonical SMILES for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-8-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-9-methoxy-3,5-dimethyl-11H-pyrano[3,2-a]carbazol-10-yl]-9-methoxy-3,5,11-trimethylpyrano[3,2-a]carbazole is COc1cc2c(cc1-c1c(OC)ccc3c1[nH]c1c4c(c(C)cc13)OC(C)(C/C=C(\C)CCC=C(C)C)C=C4)c1cc(C)c3c(c1n2C)C=CC(C)(C/C=C(\C)CCC=C(C)C)O3.
What is the InChIKey of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-8-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-9-methoxy-3,5-dimethyl-11H-pyrano[3,2-a]carbazol-10-yl]-9-methoxy-3,5,11-trimethylpyrano[3,2-a]carbazole?
The InChIKey is MQUBRQMHOZTSFY-BVDGQYGUSA-N. The full InChI is InChI=1S/C57H66N2O4/c1-34(2)16-14-18-36(5)22-26-56(9)28-24-41-51-44(30-38(7)54(41)62-56)40-20-21-48(60-12)50(52(40)58-51)46-32-43-45-31-39(8)55-42(53(45)59(11)47(43)33-49(46)61-13)25-29-57(10,63-55)27-23-37(6)19-15-17-35(3)4/h16-17,20-25,28-33,58H,14-15,18-19,26-27H2,1-13H3/b36-22+,37-23+.
What are the key properties of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-8-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-9-methoxy-3,5-dimethyl-11H-pyrano[3,2-a]carbazol-10-yl]-9-methoxy-3,5,11-trimethylpyrano[3,2-a]carbazole?
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-8-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-9-methoxy-3,5-dimethyl-11H-pyrano[3,2-a]carbazol-10-yl]-9-methoxy-3,5,11-trimethylpyrano[3,2-a]carbazole has a molecular weight of 843.16 g/mol, XLogP of 15.76, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-8-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-9-methoxy-3,5-dimethyl-11H-pyrano[3,2-a]carbazol-10-yl]-9-methoxy-3,5,11-trimethylpyrano[3,2-a]carbazole is sourced from PubChem (CID 71725437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).