2-(dibutylamino)-1-[(9E)-2,7-dichloro-9-[(4-chlorophenyl)methylidene]fluoren-4-yl]ethanol

C30H32Cl3NO — CID 5311253

IUPAC2-(dibutylamino)-1-[(9E)-2,7-dichloro-9-[(4-chlorophenyl)methylidene]fluoren-4-yl]ethanol
SMILESCCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C\c1ccc(Cl)cc1
InChIInChI=1S/C30H32Cl3NO/c1-3-5-13-34(14-6-4-2)19-29(35)28-18-23(33)17-27-25(15-20-7-9-21(31)10-8-20)26-16-22(32)11-12-24(26)30(27)28/h7-12,15-18,29,35H,3-6,13-14,19H2,1-2H3/b25-15+
InChIKeyDYLGFOYVTXJFJP-MFKUBSTISA-N
MW528.95 g/mol
LogP9.15
Rot. Bonds10

About 2-(dibutylamino)-1-[(9E)-2,7-dichloro-9-[(4-chlorophenyl)methylidene]fluoren-4-yl]ethanol

2-(dibutylamino)-1-[(9E)-2,7-dichloro-9-[(4-chlorophenyl)methylidene]fluoren-4-yl]ethanol (PubChem CID 5311253) has the molecular formula C30H32Cl3NO and a molecular weight of 528.95 g/mol. Its IUPAC name is 2-(dibutylamino)-1-[(9E)-2,7-dichloro-9-[(4-chlorophenyl)methylidene]fluoren-4-yl]ethanol.

Molecular Properties

Compound Name2-(dibutylamino)-1-[(9E)-2,7-dichloro-9-[(4-chlorophenyl)methylidene]fluoren-4-yl]ethanol
PubChem CID5311253
Molecular FormulaC30H32Cl3NO
Molecular Weight528.95 g/mol
Exact Mass527.15
IUPAC Name2-(dibutylamino)-1-[(9E)-2,7-dichloro-9-[(4-chlorophenyl)methylidene]fluoren-4-yl]ethanol
SMILESCCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C\c1ccc(Cl)cc1
InChIInChI=1S/C30H32Cl3NO/c1-3-5-13-34(14-6-4-2)19-29(35)28-18-23(33)17-27-25(15-20-7-9-21(31)10-8-20)26-16-22(32)11-12-24(26)30(27)28/h7-12,15-18,29,35H,3-6,13-14,19H2,1-2H3/b25-15+
InChIKeyDYLGFOYVTXJFJP-MFKUBSTISA-N
XLogP9.15
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.95
LogP ≤ 59.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(dibutylamino)-1-[(9E)-2,7-dichloro-9-[(4-chlorophenyl)methylidene]fluoren-4-yl]ethanol?
The IUPAC name of 2-(dibutylamino)-1-[(9E)-2,7-dichloro-9-[(4-chlorophenyl)methylidene]fluoren-4-yl]ethanol (CID 5311253) is 2-(dibutylamino)-1-[(9E)-2,7-dichloro-9-[(4-chlorophenyl)methylidene]fluoren-4-yl]ethanol.
What is the SMILES notation for 2-(dibutylamino)-1-[(9E)-2,7-dichloro-9-[(4-chlorophenyl)methylidene]fluoren-4-yl]ethanol?
The canonical SMILES for 2-(dibutylamino)-1-[(9E)-2,7-dichloro-9-[(4-chlorophenyl)methylidene]fluoren-4-yl]ethanol is CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C\c1ccc(Cl)cc1.
What is the InChIKey of 2-(dibutylamino)-1-[(9E)-2,7-dichloro-9-[(4-chlorophenyl)methylidene]fluoren-4-yl]ethanol?
The InChIKey is DYLGFOYVTXJFJP-MFKUBSTISA-N. The full InChI is InChI=1S/C30H32Cl3NO/c1-3-5-13-34(14-6-4-2)19-29(35)28-18-23(33)17-27-25(15-20-7-9-21(31)10-8-20)26-16-22(32)11-12-24(26)30(27)28/h7-12,15-18,29,35H,3-6,13-14,19H2,1-2H3/b25-15+.
What are the key properties of 2-(dibutylamino)-1-[(9E)-2,7-dichloro-9-[(4-chlorophenyl)methylidene]fluoren-4-yl]ethanol?
2-(dibutylamino)-1-[(9E)-2,7-dichloro-9-[(4-chlorophenyl)methylidene]fluoren-4-yl]ethanol has a molecular weight of 528.95 g/mol, XLogP of 9.15, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dibutylamino)-1-[(9E)-2,7-dichloro-9-[(4-chlorophenyl)methylidene]fluoren-4-yl]ethanol is sourced from PubChem (CID 5311253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).