2-[[2-[[2-hydroxy-5-methyl-3-(9-methylfluoren-9-yl)phenyl]methyl-methylamino]ethyl-methylamino]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol

C48H48N2O2 — CID 118147553

IUPAC2-[[2-[[2-hydroxy-5-methyl-3-(9-methylfluoren-9-yl)phenyl]methyl-methylamino]ethyl-methylamino]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol
SMILESCc1cc(CN(C)CCN(C)Cc2cc(C)cc(C3(C)c4ccccc4-c4ccccc43)c2O)c(O)c(C2(C)c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C48H48N2O2/c1-31-25-33(45(51)43(27-31)47(3)39-19-11-7-15-35(39)36-16-8-12-20-40(36)47)29-49(5)23-24-50(6)30-34-26-32(2)28-44(46(34)52)48(4)41-21-13-9-17-37(41)38-18-10-14-22-42(38)48/h7-22,25-28,51-52H,23-24,29-30H2,1-6H3
InChIKeyPESWIEZXUSNOCS-UHFFFAOYSA-N
MW684.92 g/mol
LogP9.95
Rot. Bonds9

About 2-[[2-[[2-hydroxy-5-methyl-3-(9-methylfluoren-9-yl)phenyl]methyl-methylamino]ethyl-methylamino]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol

2-[[2-[[2-hydroxy-5-methyl-3-(9-methylfluoren-9-yl)phenyl]methyl-methylamino]ethyl-methylamino]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol (PubChem CID 118147553) has the molecular formula C48H48N2O2 and a molecular weight of 684.92 g/mol. Its IUPAC name is 2-[[2-[[2-hydroxy-5-methyl-3-(9-methylfluoren-9-yl)phenyl]methyl-methylamino]ethyl-methylamino]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol.

Molecular Properties

Compound Name2-[[2-[[2-hydroxy-5-methyl-3-(9-methylfluoren-9-yl)phenyl]methyl-methylamino]ethyl-methylamino]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol
PubChem CID118147553
Molecular FormulaC48H48N2O2
Molecular Weight684.92 g/mol
Exact Mass684.37
IUPAC Name2-[[2-[[2-hydroxy-5-methyl-3-(9-methylfluoren-9-yl)phenyl]methyl-methylamino]ethyl-methylamino]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol
SMILESCc1cc(CN(C)CCN(C)Cc2cc(C)cc(C3(C)c4ccccc4-c4ccccc43)c2O)c(O)c(C2(C)c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C48H48N2O2/c1-31-25-33(45(51)43(27-31)47(3)39-19-11-7-15-35(39)36-16-8-12-20-40(36)47)29-49(5)23-24-50(6)30-34-26-32(2)28-44(46(34)52)48(4)41-21-13-9-17-37(41)38-18-10-14-22-42(38)48/h7-22,25-28,51-52H,23-24,29-30H2,1-6H3
InChIKeyPESWIEZXUSNOCS-UHFFFAOYSA-N
XLogP9.95
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.92
LogP ≤ 59.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-hydroxy-5-methyl-3-(9-methylfluoren-9-yl)phenyl]methyl-methylamino]ethyl-methylamino]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol?
The IUPAC name of 2-[[2-[[2-hydroxy-5-methyl-3-(9-methylfluoren-9-yl)phenyl]methyl-methylamino]ethyl-methylamino]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol (CID 118147553) is 2-[[2-[[2-hydroxy-5-methyl-3-(9-methylfluoren-9-yl)phenyl]methyl-methylamino]ethyl-methylamino]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol.
What is the SMILES notation for 2-[[2-[[2-hydroxy-5-methyl-3-(9-methylfluoren-9-yl)phenyl]methyl-methylamino]ethyl-methylamino]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol?
The canonical SMILES for 2-[[2-[[2-hydroxy-5-methyl-3-(9-methylfluoren-9-yl)phenyl]methyl-methylamino]ethyl-methylamino]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol is Cc1cc(CN(C)CCN(C)Cc2cc(C)cc(C3(C)c4ccccc4-c4ccccc43)c2O)c(O)c(C2(C)c3ccccc3-c3ccccc32)c1.
What is the InChIKey of 2-[[2-[[2-hydroxy-5-methyl-3-(9-methylfluoren-9-yl)phenyl]methyl-methylamino]ethyl-methylamino]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol?
The InChIKey is PESWIEZXUSNOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48N2O2/c1-31-25-33(45(51)43(27-31)47(3)39-19-11-7-15-35(39)36-16-8-12-20-40(36)47)29-49(5)23-24-50(6)30-34-26-32(2)28-44(46(34)52)48(4)41-21-13-9-17-37(41)38-18-10-14-22-42(38)48/h7-22,25-28,51-52H,23-24,29-30H2,1-6H3.
What are the key properties of 2-[[2-[[2-hydroxy-5-methyl-3-(9-methylfluoren-9-yl)phenyl]methyl-methylamino]ethyl-methylamino]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol?
2-[[2-[[2-hydroxy-5-methyl-3-(9-methylfluoren-9-yl)phenyl]methyl-methylamino]ethyl-methylamino]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol has a molecular weight of 684.92 g/mol, XLogP of 9.95, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-hydroxy-5-methyl-3-(9-methylfluoren-9-yl)phenyl]methyl-methylamino]ethyl-methylamino]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol is sourced from PubChem (CID 118147553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).