1,4-bis[[4,6-bis[3-(cyclohexylamino)propylamino]-1,3,5-triazin-2-yl]amino]anthracene-9,10-dione

C56H84N16O2 — CID 163452997

IUPAC1,4-bis[[4,6-bis[3-(cyclohexylamino)propylamino]-1,3,5-triazin-2-yl]amino]anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(Nc3nc(NCCCNC4CCCCC4)nc(NCCCNC4CCCCC4)n3)ccc(Nc3nc(NCCCNC4CCCCC4)nc(NCCCNC4CCCCC4)n3)c21
InChIInChI=1S/C56H84N16O2/c73-49-43-27-13-14-28-44(43)50(74)48-46(66-56-71-53(63-37-17-33-59-41-23-9-3-10-24-41)68-54(72-56)64-38-18-34-60-42-25-11-4-12-26-42)30-29-45(47(48)49)65-55-69-51(61-35-15-31-57-39-19-5-1-6-20-39)67-52(70-55)62-36-16-32-58-40-21-7-2-8-22-40/h13-14,27-30,39-42,57-60H,1-12,15-26,31-38H2,(H3,61,62,65,67,69,70)(H3,63,64,66,68,71,72)
InChIKeyBICFILPRDUUSNR-UHFFFAOYSA-N
MW1013.40 g/mol
LogP9.22
Rot. Bonds28

About 1,4-bis[[4,6-bis[3-(cyclohexylamino)propylamino]-1,3,5-triazin-2-yl]amino]anthracene-9,10-dione

1,4-bis[[4,6-bis[3-(cyclohexylamino)propylamino]-1,3,5-triazin-2-yl]amino]anthracene-9,10-dione (PubChem CID 163452997) has the molecular formula C56H84N16O2 and a molecular weight of 1013.40 g/mol. Its IUPAC name is 1,4-bis[[4,6-bis[3-(cyclohexylamino)propylamino]-1,3,5-triazin-2-yl]amino]anthracene-9,10-dione.

Molecular Properties

Compound Name1,4-bis[[4,6-bis[3-(cyclohexylamino)propylamino]-1,3,5-triazin-2-yl]amino]anthracene-9,10-dione
PubChem CID163452997
Molecular FormulaC56H84N16O2
Molecular Weight1013.40 g/mol
Exact Mass1012.70
IUPAC Name1,4-bis[[4,6-bis[3-(cyclohexylamino)propylamino]-1,3,5-triazin-2-yl]amino]anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(Nc3nc(NCCCNC4CCCCC4)nc(NCCCNC4CCCCC4)n3)ccc(Nc3nc(NCCCNC4CCCCC4)nc(NCCCNC4CCCCC4)n3)c21
InChIInChI=1S/C56H84N16O2/c73-49-43-27-13-14-28-44(43)50(74)48-46(66-56-71-53(63-37-17-33-59-41-23-9-3-10-24-41)68-54(72-56)64-38-18-34-60-42-25-11-4-12-26-42)30-29-45(47(48)49)65-55-69-51(61-35-15-31-57-39-19-5-1-6-20-39)67-52(70-55)62-36-16-32-58-40-21-7-2-8-22-40/h13-14,27-30,39-42,57-60H,1-12,15-26,31-38H2,(H3,61,62,65,67,69,70)(H3,63,64,66,68,71,72)
InChIKeyBICFILPRDUUSNR-UHFFFAOYSA-N
XLogP9.22
TPSA231.78 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds28
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001013.40
LogP ≤ 59.22
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis[[4,6-bis[3-(cyclohexylamino)propylamino]-1,3,5-triazin-2-yl]amino]anthracene-9,10-dione?
The IUPAC name of 1,4-bis[[4,6-bis[3-(cyclohexylamino)propylamino]-1,3,5-triazin-2-yl]amino]anthracene-9,10-dione (CID 163452997) is 1,4-bis[[4,6-bis[3-(cyclohexylamino)propylamino]-1,3,5-triazin-2-yl]amino]anthracene-9,10-dione.
What is the SMILES notation for 1,4-bis[[4,6-bis[3-(cyclohexylamino)propylamino]-1,3,5-triazin-2-yl]amino]anthracene-9,10-dione?
The canonical SMILES for 1,4-bis[[4,6-bis[3-(cyclohexylamino)propylamino]-1,3,5-triazin-2-yl]amino]anthracene-9,10-dione is O=C1c2ccccc2C(=O)c2c(Nc3nc(NCCCNC4CCCCC4)nc(NCCCNC4CCCCC4)n3)ccc(Nc3nc(NCCCNC4CCCCC4)nc(NCCCNC4CCCCC4)n3)c21.
What is the InChIKey of 1,4-bis[[4,6-bis[3-(cyclohexylamino)propylamino]-1,3,5-triazin-2-yl]amino]anthracene-9,10-dione?
The InChIKey is BICFILPRDUUSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H84N16O2/c73-49-43-27-13-14-28-44(43)50(74)48-46(66-56-71-53(63-37-17-33-59-41-23-9-3-10-24-41)68-54(72-56)64-38-18-34-60-42-25-11-4-12-26-42)30-29-45(47(48)49)65-55-69-51(61-35-15-31-57-39-19-5-1-6-20-39)67-52(70-55)62-36-16-32-58-40-21-7-2-8-22-40/h13-14,27-30,39-42,57-60H,1-12,15-26,31-38H2,(H3,61,62,65,67,69,70)(H3,63,64,66,68,71,72).
What are the key properties of 1,4-bis[[4,6-bis[3-(cyclohexylamino)propylamino]-1,3,5-triazin-2-yl]amino]anthracene-9,10-dione?
1,4-bis[[4,6-bis[3-(cyclohexylamino)propylamino]-1,3,5-triazin-2-yl]amino]anthracene-9,10-dione has a molecular weight of 1013.40 g/mol, XLogP of 9.22, 28 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[[4,6-bis[3-(cyclohexylamino)propylamino]-1,3,5-triazin-2-yl]amino]anthracene-9,10-dione is sourced from PubChem (CID 163452997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).