CID 91372193

C32H39NO2 — CID 91372193

IUPAC—
SMILESCC=CC=CCN1C=CC(CC)C2(C1=O)c1cc(C#CC3CC3)ccc1CC21CCC(OC)CC1
InChIInChI=1S/C32H39NO2/c1-4-6-7-8-20-33-21-17-27(5-2)32(30(33)34)29-22-25(12-11-24-9-10-24)13-14-26(29)23-31(32)18-15-28(35-3)16-19-31/h4,6-8,13-14,17,21-22,24,27-28H,5,9-10,15-16,18-20,23H2,1-3H3
InChIKeyFQSHDGZRVFKXSH-UHFFFAOYSA-N
MW469.67 g/mol
LogP6.33
Rot. Bonds5

About CID 91372193

CID 91372193 (PubChem CID 91372193) has the molecular formula C32H39NO2 and a molecular weight of 469.67 g/mol.

Molecular Properties

Compound NameCID 91372193
PubChem CID91372193
Molecular FormulaC32H39NO2
Molecular Weight469.67 g/mol
Exact Mass469.30
IUPAC Name—
SMILESCC=CC=CCN1C=CC(CC)C2(C1=O)c1cc(C#CC3CC3)ccc1CC21CCC(OC)CC1
InChIInChI=1S/C32H39NO2/c1-4-6-7-8-20-33-21-17-27(5-2)32(30(33)34)29-22-25(12-11-24-9-10-24)13-14-26(29)23-31(32)18-15-28(35-3)16-19-31/h4,6-8,13-14,17,21-22,24,27-28H,5,9-10,15-16,18-20,23H2,1-3H3
InChIKeyFQSHDGZRVFKXSH-UHFFFAOYSA-N
XLogP6.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.67
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 91372193?
The IUPAC name of CID 91372193 (CID 91372193) is not available.
What is the SMILES notation for CID 91372193?
The canonical SMILES for CID 91372193 is CC=CC=CCN1C=CC(CC)C2(C1=O)c1cc(C#CC3CC3)ccc1CC21CCC(OC)CC1.
What is the InChIKey of CID 91372193?
The InChIKey is FQSHDGZRVFKXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39NO2/c1-4-6-7-8-20-33-21-17-27(5-2)32(30(33)34)29-22-25(12-11-24-9-10-24)13-14-26(29)23-31(32)18-15-28(35-3)16-19-31/h4,6-8,13-14,17,21-22,24,27-28H,5,9-10,15-16,18-20,23H2,1-3H3.
What are the key properties of CID 91372193?
CID 91372193 has a molecular weight of 469.67 g/mol, XLogP of 6.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91372193 is sourced from PubChem (CID 91372193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).