2,4-bis[1,8-diamino-10-(dipentylamino)anthracen-9-yl]cyclobutane-1,3-diol

C52H70N6O2 — CID 154620085

IUPAC2,4-bis[1,8-diamino-10-(dipentylamino)anthracen-9-yl]cyclobutane-1,3-diol
SMILESCCCCCN(CCCCC)c1c2cccc(N)c2c(C2C(O)C(c3c4c(N)cccc4c(N(CCCCC)CCCCC)c4cccc(N)c34)C2O)c2c(N)cccc12
InChIInChI=1S/C52H70N6O2/c1-5-9-13-29-57(30-14-10-6-2)49-33-21-17-25-37(53)41(33)45(42-34(49)22-18-26-38(42)54)47-51(59)48(52(47)60)46-43-35(23-19-27-39(43)55)50(36-24-20-28-40(56)44(36)46)58(31-15-11-7-3)32-16-12-8-4/h17-28,47-48,51-52,59-60H,5-16,29-32,53-56H2,1-4H3
InChIKeyFSFCMLVCLBCTJA-UHFFFAOYSA-N
MW811.17 g/mol
LogP11.60
Rot. Bonds20

About 2,4-bis[1,8-diamino-10-(dipentylamino)anthracen-9-yl]cyclobutane-1,3-diol

2,4-bis[1,8-diamino-10-(dipentylamino)anthracen-9-yl]cyclobutane-1,3-diol (PubChem CID 154620085) has the molecular formula C52H70N6O2 and a molecular weight of 811.17 g/mol. Its IUPAC name is 2,4-bis[1,8-diamino-10-(dipentylamino)anthracen-9-yl]cyclobutane-1,3-diol.

Molecular Properties

Compound Name2,4-bis[1,8-diamino-10-(dipentylamino)anthracen-9-yl]cyclobutane-1,3-diol
PubChem CID154620085
Molecular FormulaC52H70N6O2
Molecular Weight811.17 g/mol
Exact Mass810.56
IUPAC Name2,4-bis[1,8-diamino-10-(dipentylamino)anthracen-9-yl]cyclobutane-1,3-diol
SMILESCCCCCN(CCCCC)c1c2cccc(N)c2c(C2C(O)C(c3c4c(N)cccc4c(N(CCCCC)CCCCC)c4cccc(N)c34)C2O)c2c(N)cccc12
InChIInChI=1S/C52H70N6O2/c1-5-9-13-29-57(30-14-10-6-2)49-33-21-17-25-37(53)41(33)45(42-34(49)22-18-26-38(42)54)47-51(59)48(52(47)60)46-43-35(23-19-27-39(43)55)50(36-24-20-28-40(56)44(36)46)58(31-15-11-7-3)32-16-12-8-4/h17-28,47-48,51-52,59-60H,5-16,29-32,53-56H2,1-4H3
InChIKeyFSFCMLVCLBCTJA-UHFFFAOYSA-N
XLogP11.60
TPSA151.02 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500811.17
LogP ≤ 511.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2,4-bis[1,8-diamino-10-(diethylamino)anthracen-9-yl]cyclobutane-1,3-diol
CID 154619768
2,4-bis[10-(dioctylamino)-1-hydroxyanthracen-9-yl]cyclobutane-1,3-diol
CID 154619762
9-[3-[1,8-diamino-10-(diethylamino)anthracen-9-yl]-2,4-dihydroxycyclobutyl]-10-[ethyl(methyl)amino]anthracene-1,8-diol
CID 155054037
2,4-bis[10-(dibutylamino)anthracen-9-yl]cyclobutane-1,3-diol
CID 154619670
2-[10-(diethylamino)anthracen-9-yl]-4-[10-(diethylamino)-1-hydroxyanthracen-9-yl]cyclobutane-1,3-diol
CID 154619934
2,3-bis(dipentylamino)phenol
CID 67225665
2-N-nonyl-2-N-propylbenzene-1,2-diamine
CID 63532032
2,4-bis[10-(dipropylamino)-1-hydroxyanthracen-9-yl]cyclobutane-1,3-diolate
CID 154619783
3-amino-2-[(2-amino-2-oxoethyl)-butylamino]benzoic acid
CID 112578598
naphthalen-1-amine;N-nonyl-N-phenylaniline
CID 174946941
3-(N-heptyl-2,6-dimethylanilino)propanoic acid
CID 82319047
[4,5-diamino-10-[4-[cyano(isocyano)methylidene]-3-[1,8-diamino-10-(dioctylamino)anthracen-9-yl]-2-hydroxycyclobut-2-en-1-ylidene]anthracen-9-ylidene]-dioctylazanium
CID 154619437

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[1,8-diamino-10-(dipentylamino)anthracen-9-yl]cyclobutane-1,3-diol?
The IUPAC name of 2,4-bis[1,8-diamino-10-(dipentylamino)anthracen-9-yl]cyclobutane-1,3-diol (CID 154620085) is 2,4-bis[1,8-diamino-10-(dipentylamino)anthracen-9-yl]cyclobutane-1,3-diol.
What is the SMILES notation for 2,4-bis[1,8-diamino-10-(dipentylamino)anthracen-9-yl]cyclobutane-1,3-diol?
The canonical SMILES for 2,4-bis[1,8-diamino-10-(dipentylamino)anthracen-9-yl]cyclobutane-1,3-diol is CCCCCN(CCCCC)c1c2cccc(N)c2c(C2C(O)C(c3c4c(N)cccc4c(N(CCCCC)CCCCC)c4cccc(N)c34)C2O)c2c(N)cccc12.
What is the InChIKey of 2,4-bis[1,8-diamino-10-(dipentylamino)anthracen-9-yl]cyclobutane-1,3-diol?
The InChIKey is FSFCMLVCLBCTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H70N6O2/c1-5-9-13-29-57(30-14-10-6-2)49-33-21-17-25-37(53)41(33)45(42-34(49)22-18-26-38(42)54)47-51(59)48(52(47)60)46-43-35(23-19-27-39(43)55)50(36-24-20-28-40(56)44(36)46)58(31-15-11-7-3)32-16-12-8-4/h17-28,47-48,51-52,59-60H,5-16,29-32,53-56H2,1-4H3.
What are the key properties of 2,4-bis[1,8-diamino-10-(dipentylamino)anthracen-9-yl]cyclobutane-1,3-diol?
2,4-bis[1,8-diamino-10-(dipentylamino)anthracen-9-yl]cyclobutane-1,3-diol has a molecular weight of 811.17 g/mol, XLogP of 11.60, 20 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[1,8-diamino-10-(dipentylamino)anthracen-9-yl]cyclobutane-1,3-diol is sourced from PubChem (CID 154620085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).