9-[4-[6-(4-carbazol-9-ylbutyl)-3,8-diethylpyren-1-yl]butyl]carbazole

C52H48N2 — CID 122222066

IUPAC9-[4-[6-(4-carbazol-9-ylbutyl)-3,8-diethylpyren-1-yl]butyl]carbazole
SMILESCCc1cc(CCCCn2c3ccccc3c3ccccc32)c2ccc3c(CC)cc(CCCCn4c5ccccc5c5ccccc54)c4ccc1c2c34
InChIInChI=1S/C52H48N2/c1-3-35-33-37(17-13-15-31-53-47-23-9-5-19-43(47)44-20-6-10-24-48(44)53)41-30-28-40-36(4-2)34-38(42-29-27-39(35)51(41)52(40)42)18-14-16-32-54-49-25-11-7-21-45(49)46-22-8-12-26-50(46)54/h5-12,19-30,33-34H,3-4,13-18,31-32H2,1-2H3
InChIKeyOCJSQHLKYBGXCK-UHFFFAOYSA-N
MW700.97 g/mol
LogP13.97
Rot. Bonds12

About 9-[4-[6-(4-carbazol-9-ylbutyl)-3,8-diethylpyren-1-yl]butyl]carbazole

9-[4-[6-(4-carbazol-9-ylbutyl)-3,8-diethylpyren-1-yl]butyl]carbazole (PubChem CID 122222066) has the molecular formula C52H48N2 and a molecular weight of 700.97 g/mol. Its IUPAC name is 9-[4-[6-(4-carbazol-9-ylbutyl)-3,8-diethylpyren-1-yl]butyl]carbazole.

Molecular Properties

Compound Name9-[4-[6-(4-carbazol-9-ylbutyl)-3,8-diethylpyren-1-yl]butyl]carbazole
PubChem CID122222066
Molecular FormulaC52H48N2
Molecular Weight700.97 g/mol
Exact Mass700.38
IUPAC Name9-[4-[6-(4-carbazol-9-ylbutyl)-3,8-diethylpyren-1-yl]butyl]carbazole
SMILESCCc1cc(CCCCn2c3ccccc3c3ccccc32)c2ccc3c(CC)cc(CCCCn4c5ccccc5c5ccccc54)c4ccc1c2c34
InChIInChI=1S/C52H48N2/c1-3-35-33-37(17-13-15-31-53-47-23-9-5-19-43(47)44-20-6-10-24-48(44)53)41-30-28-40-36(4-2)34-38(42-29-27-39(35)51(41)52(40)42)18-14-16-32-54-49-25-11-7-21-45(49)46-22-8-12-26-50(46)54/h5-12,19-30,33-34H,3-4,13-18,31-32H2,1-2H3
InChIKeyOCJSQHLKYBGXCK-UHFFFAOYSA-N
XLogP13.97
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.97
LogP ≤ 513.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[4-[6-(4-carbazol-9-ylbutyl)-3,8-diethylpyren-1-yl]butyl]carbazole?
The IUPAC name of 9-[4-[6-(4-carbazol-9-ylbutyl)-3,8-diethylpyren-1-yl]butyl]carbazole (CID 122222066) is 9-[4-[6-(4-carbazol-9-ylbutyl)-3,8-diethylpyren-1-yl]butyl]carbazole.
What is the SMILES notation for 9-[4-[6-(4-carbazol-9-ylbutyl)-3,8-diethylpyren-1-yl]butyl]carbazole?
The canonical SMILES for 9-[4-[6-(4-carbazol-9-ylbutyl)-3,8-diethylpyren-1-yl]butyl]carbazole is CCc1cc(CCCCn2c3ccccc3c3ccccc32)c2ccc3c(CC)cc(CCCCn4c5ccccc5c5ccccc54)c4ccc1c2c34.
What is the InChIKey of 9-[4-[6-(4-carbazol-9-ylbutyl)-3,8-diethylpyren-1-yl]butyl]carbazole?
The InChIKey is OCJSQHLKYBGXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H48N2/c1-3-35-33-37(17-13-15-31-53-47-23-9-5-19-43(47)44-20-6-10-24-48(44)53)41-30-28-40-36(4-2)34-38(42-29-27-39(35)51(41)52(40)42)18-14-16-32-54-49-25-11-7-21-45(49)46-22-8-12-26-50(46)54/h5-12,19-30,33-34H,3-4,13-18,31-32H2,1-2H3.
What are the key properties of 9-[4-[6-(4-carbazol-9-ylbutyl)-3,8-diethylpyren-1-yl]butyl]carbazole?
9-[4-[6-(4-carbazol-9-ylbutyl)-3,8-diethylpyren-1-yl]butyl]carbazole has a molecular weight of 700.97 g/mol, XLogP of 13.97, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[6-(4-carbazol-9-ylbutyl)-3,8-diethylpyren-1-yl]butyl]carbazole is sourced from PubChem (CID 122222066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).