[3-[[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]methyl]-5-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate

C50H51NO4 — CID 58876595

IUPAC[3-[[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]methyl]-5-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(CCOC(=O)C(=C)C)Cc1ccc(N(c2ccc3c(c2)C(C)(C)c2ccccc2-3)c2ccc3c(c2)C(C)(C)c2ccccc2-3)cc1
InChIInChI=1S/C50H51NO4/c1-32(2)47(52)54-27-25-35(26-28-55-48(53)33(3)4)29-34-17-19-36(20-18-34)51(37-21-23-41-39-13-9-11-15-43(39)49(5,6)45(41)30-37)38-22-24-42-40-14-10-12-16-44(40)50(7,8)46(42)31-38/h9-24,30-31,35H,1,3,25-29H2,2,4-8H3
InChIKeyFKVMIBPVSSJDGW-UHFFFAOYSA-N
MW729.96 g/mol
LogP11.95
Rot. Bonds13

About [3-[[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]methyl]-5-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate

[3-[[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]methyl]-5-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate (PubChem CID 58876595) has the molecular formula C50H51NO4 and a molecular weight of 729.96 g/mol. Its IUPAC name is [3-[[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]methyl]-5-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-[[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]methyl]-5-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate
PubChem CID58876595
Molecular FormulaC50H51NO4
Molecular Weight729.96 g/mol
Exact Mass729.38
IUPAC Name[3-[[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]methyl]-5-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(CCOC(=O)C(=C)C)Cc1ccc(N(c2ccc3c(c2)C(C)(C)c2ccccc2-3)c2ccc3c(c2)C(C)(C)c2ccccc2-3)cc1
InChIInChI=1S/C50H51NO4/c1-32(2)47(52)54-27-25-35(26-28-55-48(53)33(3)4)29-34-17-19-36(20-18-34)51(37-21-23-41-39-13-9-11-15-43(39)49(5,6)45(41)30-37)38-22-24-42-40-14-10-12-16-44(40)50(7,8)46(42)31-38/h9-24,30-31,35H,1,3,25-29H2,2,4-8H3
InChIKeyFKVMIBPVSSJDGW-UHFFFAOYSA-N
XLogP11.95
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.96
LogP ≤ 511.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[4-[N-[9,9-dimethyl-7-[4-(2-methylprop-2-enoyloxymethyl)-N-[4-(2-methylprop-2-enoyloxymethyl)phenyl]anilino]fluoren-2-yl]-4-(2-methylprop-2-enoyloxymethyl)anilino]phenyl]methyl 2-methylprop-2-enoate
CID 59392167
2-[4-(N-(9,9-dimethylfluoren-2-yl)-3,4-dimethylanilino)phenyl]ethyl prop-2-enoate
CID 170007475
2-[4-[N-(9,9-dimethylfluoren-2-yl)-4-[4-[N-(9,9-dimethylfluoren-2-yl)-4-(2-hydroxyethyl)anilino]phenyl]anilino]phenyl]ethanol
CID 59863805
9,9-dimethyl-N,N-bis(4-methylphenyl)fluoren-2-amine
CID 11111910
N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-N-[4-(4-methylpenta-2,4-dien-2-yl)phenyl]fluoren-2-amine
CID 123291128
N,N-bis(4-methoxyphenyl)-9,9-dimethylfluoren-2-amine
CID 20734434
4-N-(9,9-dimethylfluoren-2-yl)-1-N,1-N-diphenyl-4-N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine
CID 59025126
4-N,4-N-bis(9,9-dimethylfluoren-2-yl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,4-diamine
CID 23561786
[4-[N-[9,9-dimethyl-7-[4-(prop-2-enoyloxymethyl)-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino]fluoren-2-yl]-4-(prop-2-enoyloxymethyl)anilino]phenyl]methyl prop-2-enoate
CID 58385641
[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]methanethiol
CID 164745620
4-[bis(9,9-dimethylfluoren-2-yl)amino]benzaldehyde
CID 58098593
[5-hydroxy-3-[[4-(4-pentylphenyl)phenyl]methyl]pentyl] 2-methylprop-2-enoate
CID 134244759

Frequently Asked Questions

What is the IUPAC name of [3-[[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]methyl]-5-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate?
The IUPAC name of [3-[[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]methyl]-5-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate (CID 58876595) is [3-[[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]methyl]-5-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-[[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]methyl]-5-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-[[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]methyl]-5-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCC(CCOC(=O)C(=C)C)Cc1ccc(N(c2ccc3c(c2)C(C)(C)c2ccccc2-3)c2ccc3c(c2)C(C)(C)c2ccccc2-3)cc1.
What is the InChIKey of [3-[[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]methyl]-5-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate?
The InChIKey is FKVMIBPVSSJDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H51NO4/c1-32(2)47(52)54-27-25-35(26-28-55-48(53)33(3)4)29-34-17-19-36(20-18-34)51(37-21-23-41-39-13-9-11-15-43(39)49(5,6)45(41)30-37)38-22-24-42-40-14-10-12-16-44(40)50(7,8)46(42)31-38/h9-24,30-31,35H,1,3,25-29H2,2,4-8H3.
What are the key properties of [3-[[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]methyl]-5-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate?
[3-[[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]methyl]-5-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate has a molecular weight of 729.96 g/mol, XLogP of 11.95, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]methyl]-5-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate is sourced from PubChem (CID 58876595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).