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

C48H58N2O2 — CID 154619670

IUPAC2,4-bis[10-(dibutylamino)anthracen-9-yl]cyclobutane-1,3-diol
SMILESCCCCN(CCCC)c1c2ccccc2c(C2C(O)C(c3c4ccccc4c(N(CCCC)CCCC)c4ccccc34)C2O)c2ccccc12
InChIInChI=1S/C48H58N2O2/c1-5-9-29-49(30-10-6-2)45-37-25-17-13-21-33(37)41(34-22-14-18-26-38(34)45)43-47(51)44(48(43)52)42-35-23-15-19-27-39(35)46(40-28-20-16-24-36(40)42)50(31-11-7-3)32-12-8-4/h13-28,43-44,47-48,51-52H,5-12,29-32H2,1-4H3
InChIKeyHIBCAIKEWBSROY-UHFFFAOYSA-N
MW695.00 g/mol
LogP11.72
Rot. Bonds16

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

2,4-bis[10-(dibutylamino)anthracen-9-yl]cyclobutane-1,3-diol (PubChem CID 154619670) has the molecular formula C48H58N2O2 and a molecular weight of 695.00 g/mol. Its IUPAC name is 2,4-bis[10-(dibutylamino)anthracen-9-yl]cyclobutane-1,3-diol.

Molecular Properties

Compound Name2,4-bis[10-(dibutylamino)anthracen-9-yl]cyclobutane-1,3-diol
PubChem CID154619670
Molecular FormulaC48H58N2O2
Molecular Weight695.00 g/mol
Exact Mass694.45
IUPAC Name2,4-bis[10-(dibutylamino)anthracen-9-yl]cyclobutane-1,3-diol
SMILESCCCCN(CCCC)c1c2ccccc2c(C2C(O)C(c3c4ccccc4c(N(CCCC)CCCC)c4ccccc34)C2O)c2ccccc12
InChIInChI=1S/C48H58N2O2/c1-5-9-29-49(30-10-6-2)45-37-25-17-13-21-33(37)41(34-22-14-18-26-38(34)45)43-47(51)44(48(43)52)42-35-23-15-19-27-39(35)46(40-28-20-16-24-36(40)42)50(31-11-7-3)32-12-8-4/h13-28,43-44,47-48,51-52H,5-12,29-32H2,1-4H3
InChIKeyHIBCAIKEWBSROY-UHFFFAOYSA-N
XLogP11.72
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.00
LogP ≤ 511.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-bis[10-(dioctylamino)-1-hydroxyanthracen-9-yl]cyclobutane-1,3-diol
CID 154619762
2,4-bis[1,8-diamino-10-(dipentylamino)anthracen-9-yl]cyclobutane-1,3-diol
CID 154620085
2,4-bis[10-(dipropylamino)-1-hydroxyanthracen-9-yl]cyclobutane-1,3-diolate
CID 154619783
2-[4-(dibutylamino)-2,6-difluorophenyl]-4-[4-[3-[4-(dibutylamino)-2,6-difluorophenyl]-2,4-dihydroxycyclobutyl]phenyl]cyclobutane-1,3-diol
CID 146768903
2,4-bis[1,8-diamino-10-(diethylamino)anthracen-9-yl]cyclobutane-1,3-diol
CID 154619768
N,N-dibutyl-2,6-dimethylaniline
CID 100917562
9-N,9-N,10-N,10-N-tetraethylanthracene-9,10-diamine
CID 14265487
2,3-bis(dipentylamino)phenol
CID 67225665
2-[1,8-diamino-10-(dimethylamino)anthracen-9-yl]-4-[10-(diethylamino)anthracen-9-yl]cyclobutane-1,3-diolate
CID 154619613
N,N-dibutylaniline;propane;prop-1-ene
CID 142114632
N,N-dibutylaniline;perchloric acid
CID 71443116
4-N,4-N-dibutylbenzo[g]phthalazine-1,4-diamine
CID 57347994

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[10-(dibutylamino)anthracen-9-yl]cyclobutane-1,3-diol?
The IUPAC name of 2,4-bis[10-(dibutylamino)anthracen-9-yl]cyclobutane-1,3-diol (CID 154619670) is 2,4-bis[10-(dibutylamino)anthracen-9-yl]cyclobutane-1,3-diol.
What is the SMILES notation for 2,4-bis[10-(dibutylamino)anthracen-9-yl]cyclobutane-1,3-diol?
The canonical SMILES for 2,4-bis[10-(dibutylamino)anthracen-9-yl]cyclobutane-1,3-diol is CCCCN(CCCC)c1c2ccccc2c(C2C(O)C(c3c4ccccc4c(N(CCCC)CCCC)c4ccccc34)C2O)c2ccccc12.
What is the InChIKey of 2,4-bis[10-(dibutylamino)anthracen-9-yl]cyclobutane-1,3-diol?
The InChIKey is HIBCAIKEWBSROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H58N2O2/c1-5-9-29-49(30-10-6-2)45-37-25-17-13-21-33(37)41(34-22-14-18-26-38(34)45)43-47(51)44(48(43)52)42-35-23-15-19-27-39(35)46(40-28-20-16-24-36(40)42)50(31-11-7-3)32-12-8-4/h13-28,43-44,47-48,51-52H,5-12,29-32H2,1-4H3.
What are the key properties of 2,4-bis[10-(dibutylamino)anthracen-9-yl]cyclobutane-1,3-diol?
2,4-bis[10-(dibutylamino)anthracen-9-yl]cyclobutane-1,3-diol has a molecular weight of 695.00 g/mol, XLogP of 11.72, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[10-(dibutylamino)anthracen-9-yl]cyclobutane-1,3-diol is sourced from PubChem (CID 154619670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).