bis((11S)-2-[4-(diethylamino)phenyl]-11-hydroxy-11-methyl-3H-naphtho[3,2-e]benzimidazol-6-one);ethoxyethane

C56H60N6O5 — CID 139174981

IUPACbis((11S)-2-[4-(diethylamino)phenyl]-11-hydroxy-11-methyl-3H-naphtho[3,2-e]benzimidazol-6-one);ethoxyethane
SMILESCCN(CC)c1ccc(-c2nc3c4c(ccc3[nH]2)C(=O)c2ccccc2[C@]4(C)O)cc1.CCN(CC)c1ccc(-c2nc3c4c(ccc3[nH]2)C(=O)c2ccccc2[C@]4(C)O)cc1.CCOCC
InChIInChI=1S/2C26H25N3O2.C4H10O/c2*1-4-29(5-2)17-12-10-16(11-13-17)25-27-21-15-14-19-22(23(21)28-25)26(3,31)20-9-7-6-8-18(20)24(19)30;1-3-5-4-2/h2*6-15,31H,4-5H2,1-3H3,(H,27,28);3-4H2,1-2H3/t2*26-;/m00./s1
InChIKeyHMVJCGFKBPOBER-FKMBXMNYSA-N
MW897.13 g/mol
LogP10.80
Rot. Bonds10

About bis((11S)-2-[4-(diethylamino)phenyl]-11-hydroxy-11-methyl-3H-naphtho[3,2-e]benzimidazol-6-one);ethoxyethane

bis((11S)-2-[4-(diethylamino)phenyl]-11-hydroxy-11-methyl-3H-naphtho[3,2-e]benzimidazol-6-one);ethoxyethane (PubChem CID 139174981) has the molecular formula C56H60N6O5 and a molecular weight of 897.13 g/mol. Its IUPAC name is bis((11S)-2-[4-(diethylamino)phenyl]-11-hydroxy-11-methyl-3H-naphtho[3,2-e]benzimidazol-6-one);ethoxyethane.

Molecular Properties

Compound Namebis((11S)-2-[4-(diethylamino)phenyl]-11-hydroxy-11-methyl-3H-naphtho[3,2-e]benzimidazol-6-one);ethoxyethane
PubChem CID139174981
Molecular FormulaC56H60N6O5
Molecular Weight897.13 g/mol
Exact Mass896.46
IUPAC Namebis((11S)-2-[4-(diethylamino)phenyl]-11-hydroxy-11-methyl-3H-naphtho[3,2-e]benzimidazol-6-one);ethoxyethane
SMILESCCN(CC)c1ccc(-c2nc3c4c(ccc3[nH]2)C(=O)c2ccccc2[C@]4(C)O)cc1.CCN(CC)c1ccc(-c2nc3c4c(ccc3[nH]2)C(=O)c2ccccc2[C@]4(C)O)cc1.CCOCC
InChIInChI=1S/2C26H25N3O2.C4H10O/c2*1-4-29(5-2)17-12-10-16(11-13-17)25-27-21-15-14-19-22(23(21)28-25)26(3,31)20-9-7-6-8-18(20)24(19)30;1-3-5-4-2/h2*6-15,31H,4-5H2,1-3H3,(H,27,28);3-4H2,1-2H3/t2*26-;/m00./s1
InChIKeyHMVJCGFKBPOBER-FKMBXMNYSA-N
XLogP10.80
TPSA147.67 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.13
LogP ≤ 510.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis((11S)-2-[4-(diethylamino)phenyl]-11-hydroxy-11-methyl-3H-naphtho[3,2-e]benzimidazol-6-one);ethoxyethane?
The IUPAC name of bis((11S)-2-[4-(diethylamino)phenyl]-11-hydroxy-11-methyl-3H-naphtho[3,2-e]benzimidazol-6-one);ethoxyethane (CID 139174981) is bis((11S)-2-[4-(diethylamino)phenyl]-11-hydroxy-11-methyl-3H-naphtho[3,2-e]benzimidazol-6-one);ethoxyethane.
What is the SMILES notation for bis((11S)-2-[4-(diethylamino)phenyl]-11-hydroxy-11-methyl-3H-naphtho[3,2-e]benzimidazol-6-one);ethoxyethane?
The canonical SMILES for bis((11S)-2-[4-(diethylamino)phenyl]-11-hydroxy-11-methyl-3H-naphtho[3,2-e]benzimidazol-6-one);ethoxyethane is CCN(CC)c1ccc(-c2nc3c4c(ccc3[nH]2)C(=O)c2ccccc2[C@]4(C)O)cc1.CCN(CC)c1ccc(-c2nc3c4c(ccc3[nH]2)C(=O)c2ccccc2[C@]4(C)O)cc1.CCOCC.
What is the InChIKey of bis((11S)-2-[4-(diethylamino)phenyl]-11-hydroxy-11-methyl-3H-naphtho[3,2-e]benzimidazol-6-one);ethoxyethane?
The InChIKey is HMVJCGFKBPOBER-FKMBXMNYSA-N. The full InChI is InChI=1S/2C26H25N3O2.C4H10O/c2*1-4-29(5-2)17-12-10-16(11-13-17)25-27-21-15-14-19-22(23(21)28-25)26(3,31)20-9-7-6-8-18(20)24(19)30;1-3-5-4-2/h2*6-15,31H,4-5H2,1-3H3,(H,27,28);3-4H2,1-2H3/t2*26-;/m00./s1.
What are the key properties of bis((11S)-2-[4-(diethylamino)phenyl]-11-hydroxy-11-methyl-3H-naphtho[3,2-e]benzimidazol-6-one);ethoxyethane?
bis((11S)-2-[4-(diethylamino)phenyl]-11-hydroxy-11-methyl-3H-naphtho[3,2-e]benzimidazol-6-one);ethoxyethane has a molecular weight of 897.13 g/mol, XLogP of 10.80, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis((11S)-2-[4-(diethylamino)phenyl]-11-hydroxy-11-methyl-3H-naphtho[3,2-e]benzimidazol-6-one);ethoxyethane is sourced from PubChem (CID 139174981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).