4-pyrrol-1-yl-1-[4-(4-pyrrol-1-ylbutanoyl)fluoranthen-8-yl]butan-1-one

C32H28N2O2 — CID 20598573

IUPAC4-pyrrol-1-yl-1-[4-(4-pyrrol-1-ylbutanoyl)fluoranthen-8-yl]butan-1-one
SMILESO=C(CCCn1cccc1)c1ccc2c(c1)-c1ccc(C(=O)CCCn3cccc3)c3cccc-2c13
InChIInChI=1S/C32H28N2O2/c35-30(10-6-20-33-16-1-2-17-33)23-12-13-24-26-8-5-9-27-25(14-15-28(32(26)27)29(24)22-23)31(36)11-7-21-34-18-3-4-19-34/h1-5,8-9,12-19,22H,6-7,10-11,20-21H2
InChIKeyKKIYSUNCHNYSSD-UHFFFAOYSA-N
MW472.59 g/mol
LogP7.42
Rot. Bonds10

About 4-pyrrol-1-yl-1-[4-(4-pyrrol-1-ylbutanoyl)fluoranthen-8-yl]butan-1-one

4-pyrrol-1-yl-1-[4-(4-pyrrol-1-ylbutanoyl)fluoranthen-8-yl]butan-1-one (PubChem CID 20598573) has the molecular formula C32H28N2O2 and a molecular weight of 472.59 g/mol. Its IUPAC name is 4-pyrrol-1-yl-1-[4-(4-pyrrol-1-ylbutanoyl)fluoranthen-8-yl]butan-1-one.

Molecular Properties

Compound Name4-pyrrol-1-yl-1-[4-(4-pyrrol-1-ylbutanoyl)fluoranthen-8-yl]butan-1-one
PubChem CID20598573
Molecular FormulaC32H28N2O2
Molecular Weight472.59 g/mol
Exact Mass472.22
IUPAC Name4-pyrrol-1-yl-1-[4-(4-pyrrol-1-ylbutanoyl)fluoranthen-8-yl]butan-1-one
SMILESO=C(CCCn1cccc1)c1ccc2c(c1)-c1ccc(C(=O)CCCn3cccc3)c3cccc-2c13
InChIInChI=1S/C32H28N2O2/c35-30(10-6-20-33-16-1-2-17-33)23-12-13-24-26-8-5-9-27-25(14-15-28(32(26)27)29(24)22-23)31(36)11-7-21-34-18-3-4-19-34/h1-5,8-9,12-19,22H,6-7,10-11,20-21H2
InChIKeyKKIYSUNCHNYSSD-UHFFFAOYSA-N
XLogP7.42
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-pyrrol-1-yl-1-[4-(4-pyrrol-1-ylbutanoyl)fluoranthen-8-yl]butan-1-one?
The IUPAC name of 4-pyrrol-1-yl-1-[4-(4-pyrrol-1-ylbutanoyl)fluoranthen-8-yl]butan-1-one (CID 20598573) is 4-pyrrol-1-yl-1-[4-(4-pyrrol-1-ylbutanoyl)fluoranthen-8-yl]butan-1-one.
What is the SMILES notation for 4-pyrrol-1-yl-1-[4-(4-pyrrol-1-ylbutanoyl)fluoranthen-8-yl]butan-1-one?
The canonical SMILES for 4-pyrrol-1-yl-1-[4-(4-pyrrol-1-ylbutanoyl)fluoranthen-8-yl]butan-1-one is O=C(CCCn1cccc1)c1ccc2c(c1)-c1ccc(C(=O)CCCn3cccc3)c3cccc-2c13.
What is the InChIKey of 4-pyrrol-1-yl-1-[4-(4-pyrrol-1-ylbutanoyl)fluoranthen-8-yl]butan-1-one?
The InChIKey is KKIYSUNCHNYSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2O2/c35-30(10-6-20-33-16-1-2-17-33)23-12-13-24-26-8-5-9-27-25(14-15-28(32(26)27)29(24)22-23)31(36)11-7-21-34-18-3-4-19-34/h1-5,8-9,12-19,22H,6-7,10-11,20-21H2.
What are the key properties of 4-pyrrol-1-yl-1-[4-(4-pyrrol-1-ylbutanoyl)fluoranthen-8-yl]butan-1-one?
4-pyrrol-1-yl-1-[4-(4-pyrrol-1-ylbutanoyl)fluoranthen-8-yl]butan-1-one has a molecular weight of 472.59 g/mol, XLogP of 7.42, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrrol-1-yl-1-[4-(4-pyrrol-1-ylbutanoyl)fluoranthen-8-yl]butan-1-one is sourced from PubChem (CID 20598573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).