1-[9,9-bis[[4-[2-(diethylamino)-2-methylpropanoyl]-3-methylphenyl]methyl]fluoren-2-yl]-2-(diethylamino)-2-methylpropan-1-one

C53H71N3O3 — CID 155365049

IUPAC1-[9,9-bis[[4-[2-(diethylamino)-2-methylpropanoyl]-3-methylphenyl]methyl]fluoren-2-yl]-2-(diethylamino)-2-methylpropan-1-one
SMILESCCN(CC)C(C)(C)C(=O)c1ccc2c(c1)C(Cc1ccc(C(=O)C(C)(C)N(CC)CC)c(C)c1)(Cc1ccc(C(=O)C(C)(C)N(CC)CC)c(C)c1)c1ccccc1-2
InChIInChI=1S/C53H71N3O3/c1-15-54(16-2)50(9,10)47(57)40-27-30-44-43-23-21-22-24-45(43)53(46(44)33-40,34-38-25-28-41(36(7)31-38)48(58)51(11,12)55(17-3)18-4)35-39-26-29-42(37(8)32-39)49(59)52(13,14)56(19-5)20-6/h21-33H,15-20,34-35H2,1-14H3
InChIKeyOGECMSSMCXOUQR-UHFFFAOYSA-N
MW798.17 g/mol
LogP10.96
Rot. Bonds19

About 1-[9,9-bis[[4-[2-(diethylamino)-2-methylpropanoyl]-3-methylphenyl]methyl]fluoren-2-yl]-2-(diethylamino)-2-methylpropan-1-one

1-[9,9-bis[[4-[2-(diethylamino)-2-methylpropanoyl]-3-methylphenyl]methyl]fluoren-2-yl]-2-(diethylamino)-2-methylpropan-1-one (PubChem CID 155365049) has the molecular formula C53H71N3O3 and a molecular weight of 798.17 g/mol. Its IUPAC name is 1-[9,9-bis[[4-[2-(diethylamino)-2-methylpropanoyl]-3-methylphenyl]methyl]fluoren-2-yl]-2-(diethylamino)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[9,9-bis[[4-[2-(diethylamino)-2-methylpropanoyl]-3-methylphenyl]methyl]fluoren-2-yl]-2-(diethylamino)-2-methylpropan-1-one
PubChem CID155365049
Molecular FormulaC53H71N3O3
Molecular Weight798.17 g/mol
Exact Mass797.55
IUPAC Name1-[9,9-bis[[4-[2-(diethylamino)-2-methylpropanoyl]-3-methylphenyl]methyl]fluoren-2-yl]-2-(diethylamino)-2-methylpropan-1-one
SMILESCCN(CC)C(C)(C)C(=O)c1ccc2c(c1)C(Cc1ccc(C(=O)C(C)(C)N(CC)CC)c(C)c1)(Cc1ccc(C(=O)C(C)(C)N(CC)CC)c(C)c1)c1ccccc1-2
InChIInChI=1S/C53H71N3O3/c1-15-54(16-2)50(9,10)47(57)40-27-30-44-43-23-21-22-24-45(43)53(46(44)33-40,34-38-25-28-41(36(7)31-38)48(58)51(11,12)55(17-3)18-4)35-39-26-29-42(37(8)32-39)49(59)52(13,14)56(19-5)20-6/h21-33H,15-20,34-35H2,1-14H3
InChIKeyOGECMSSMCXOUQR-UHFFFAOYSA-N
XLogP10.96
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.17
LogP ≤ 510.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[9,9-bis[[4-[2-(diethylamino)-2-methylpropanoyl]-3-methylphenyl]methyl]fluoren-2-yl]-2-(diethylamino)-2-methylpropan-1-one?
The IUPAC name of 1-[9,9-bis[[4-[2-(diethylamino)-2-methylpropanoyl]-3-methylphenyl]methyl]fluoren-2-yl]-2-(diethylamino)-2-methylpropan-1-one (CID 155365049) is 1-[9,9-bis[[4-[2-(diethylamino)-2-methylpropanoyl]-3-methylphenyl]methyl]fluoren-2-yl]-2-(diethylamino)-2-methylpropan-1-one.
What is the SMILES notation for 1-[9,9-bis[[4-[2-(diethylamino)-2-methylpropanoyl]-3-methylphenyl]methyl]fluoren-2-yl]-2-(diethylamino)-2-methylpropan-1-one?
The canonical SMILES for 1-[9,9-bis[[4-[2-(diethylamino)-2-methylpropanoyl]-3-methylphenyl]methyl]fluoren-2-yl]-2-(diethylamino)-2-methylpropan-1-one is CCN(CC)C(C)(C)C(=O)c1ccc2c(c1)C(Cc1ccc(C(=O)C(C)(C)N(CC)CC)c(C)c1)(Cc1ccc(C(=O)C(C)(C)N(CC)CC)c(C)c1)c1ccccc1-2.
What is the InChIKey of 1-[9,9-bis[[4-[2-(diethylamino)-2-methylpropanoyl]-3-methylphenyl]methyl]fluoren-2-yl]-2-(diethylamino)-2-methylpropan-1-one?
The InChIKey is OGECMSSMCXOUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H71N3O3/c1-15-54(16-2)50(9,10)47(57)40-27-30-44-43-23-21-22-24-45(43)53(46(44)33-40,34-38-25-28-41(36(7)31-38)48(58)51(11,12)55(17-3)18-4)35-39-26-29-42(37(8)32-39)49(59)52(13,14)56(19-5)20-6/h21-33H,15-20,34-35H2,1-14H3.
What are the key properties of 1-[9,9-bis[[4-[2-(diethylamino)-2-methylpropanoyl]-3-methylphenyl]methyl]fluoren-2-yl]-2-(diethylamino)-2-methylpropan-1-one?
1-[9,9-bis[[4-[2-(diethylamino)-2-methylpropanoyl]-3-methylphenyl]methyl]fluoren-2-yl]-2-(diethylamino)-2-methylpropan-1-one has a molecular weight of 798.17 g/mol, XLogP of 10.96, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9,9-bis[[4-[2-(diethylamino)-2-methylpropanoyl]-3-methylphenyl]methyl]fluoren-2-yl]-2-(diethylamino)-2-methylpropan-1-one is sourced from PubChem (CID 155365049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).