2,4-bis[(1-tridecylbenzo[cd]indol-2-ylidene)methyl]cyclobutane-1,3-dione

C54H70N2O2 — CID 91120047

IUPAC2,4-bis[(1-tridecylbenzo[cd]indol-2-ylidene)methyl]cyclobutane-1,3-dione
SMILESCCCCCCCCCCCCCn1c(=CC2C(=O)C(C=c3c4cccc5cccc(c54)n3CCCCCCCCCCCCC)C2=O)c2cccc3cccc1c32
InChIInChI=1S/C54H70N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-37-55-47-35-27-31-41-29-25-33-43(51(41)47)49(55)39-45-53(57)46(54(45)58)40-50-44-34-26-30-42-32-28-36-48(52(42)44)56(50)38-24-22-20-18-16-14-12-10-8-6-4-2/h25-36,39-40,45-46H,3-24,37-38H2,1-2H3
InChIKeyBGLZXFOPOVYGCY-UHFFFAOYSA-N
MW779.17 g/mol
LogP13.61
Rot. Bonds26

About 2,4-bis[(1-tridecylbenzo[cd]indol-2-ylidene)methyl]cyclobutane-1,3-dione

2,4-bis[(1-tridecylbenzo[cd]indol-2-ylidene)methyl]cyclobutane-1,3-dione (PubChem CID 91120047) has the molecular formula C54H70N2O2 and a molecular weight of 779.17 g/mol. Its IUPAC name is 2,4-bis[(1-tridecylbenzo[cd]indol-2-ylidene)methyl]cyclobutane-1,3-dione.

Molecular Properties

Compound Name2,4-bis[(1-tridecylbenzo[cd]indol-2-ylidene)methyl]cyclobutane-1,3-dione
PubChem CID91120047
Molecular FormulaC54H70N2O2
Molecular Weight779.17 g/mol
Exact Mass778.54
IUPAC Name2,4-bis[(1-tridecylbenzo[cd]indol-2-ylidene)methyl]cyclobutane-1,3-dione
SMILESCCCCCCCCCCCCCn1c(=CC2C(=O)C(C=c3c4cccc5cccc(c54)n3CCCCCCCCCCCCC)C2=O)c2cccc3cccc1c32
InChIInChI=1S/C54H70N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-37-55-47-35-27-31-41-29-25-33-43(51(41)47)49(55)39-45-53(57)46(54(45)58)40-50-44-34-26-30-42-32-28-36-48(52(42)44)56(50)38-24-22-20-18-16-14-12-10-8-6-4-2/h25-36,39-40,45-46H,3-24,37-38H2,1-2H3
InChIKeyBGLZXFOPOVYGCY-UHFFFAOYSA-N
XLogP13.61
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.17
LogP ≤ 513.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-(benzo[cd]indol-2-ylmethylidene)-4-hydroxy-3-[(1-octylbenzo[cd]indol-2-ylidene)methyl]cyclopent-3-ene-1,2-dione
CID 163790501
4-dodecylbenzo[f]quinazoline-1,3-dione
CID 59194270
4-[(1-octylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(1-octylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 171140310
5-[(2E,6E)-2,6-bis[(2E)-2-(1-butylbenzo[cd]indol-2-ylidene)ethylidene]cyclohexylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione
CID 153280722
13-octyl-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-one;13-propan-2-yl-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-one
CID 159920797
9-hexadecylcarbazole
CID 4166588
9-docosylcarbazole
CID 10528568
22-hexyl-22-azahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosa-1,3,5,7,9,11,13,15(23),16,18,20,24-dodecaene
CID 135031023
(2E)-1-butyl-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]benzo[cd]indole
CID 177415230
benzene;9-octylcarbazole
CID 175067369
(4E)-4-[(3,3-dibutyl-5-carboxy-1-ethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-hexylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 177409542
1-decyl-3-methylbenzimidazol-2-one
CID 116621203

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[(1-tridecylbenzo[cd]indol-2-ylidene)methyl]cyclobutane-1,3-dione?
The IUPAC name of 2,4-bis[(1-tridecylbenzo[cd]indol-2-ylidene)methyl]cyclobutane-1,3-dione (CID 91120047) is 2,4-bis[(1-tridecylbenzo[cd]indol-2-ylidene)methyl]cyclobutane-1,3-dione.
What is the SMILES notation for 2,4-bis[(1-tridecylbenzo[cd]indol-2-ylidene)methyl]cyclobutane-1,3-dione?
The canonical SMILES for 2,4-bis[(1-tridecylbenzo[cd]indol-2-ylidene)methyl]cyclobutane-1,3-dione is CCCCCCCCCCCCCn1c(=CC2C(=O)C(C=c3c4cccc5cccc(c54)n3CCCCCCCCCCCCC)C2=O)c2cccc3cccc1c32.
What is the InChIKey of 2,4-bis[(1-tridecylbenzo[cd]indol-2-ylidene)methyl]cyclobutane-1,3-dione?
The InChIKey is BGLZXFOPOVYGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H70N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-37-55-47-35-27-31-41-29-25-33-43(51(41)47)49(55)39-45-53(57)46(54(45)58)40-50-44-34-26-30-42-32-28-36-48(52(42)44)56(50)38-24-22-20-18-16-14-12-10-8-6-4-2/h25-36,39-40,45-46H,3-24,37-38H2,1-2H3.
What are the key properties of 2,4-bis[(1-tridecylbenzo[cd]indol-2-ylidene)methyl]cyclobutane-1,3-dione?
2,4-bis[(1-tridecylbenzo[cd]indol-2-ylidene)methyl]cyclobutane-1,3-dione has a molecular weight of 779.17 g/mol, XLogP of 13.61, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[(1-tridecylbenzo[cd]indol-2-ylidene)methyl]cyclobutane-1,3-dione is sourced from PubChem (CID 91120047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).