methyl 3-[3-(N-(4-carbazol-9-ylphenyl)anilino)-10-(3-methoxycarbonylphenyl)anthracen-9-yl]benzoate

C54H38N2O4 — CID 59211124

IUPACmethyl 3-[3-(N-(4-carbazol-9-ylphenyl)anilino)-10-(3-methoxycarbonylphenyl)anthracen-9-yl]benzoate
SMILESCOC(=O)c1cccc(-c2c3ccccc3c(-c3cccc(C(=O)OC)c3)c3cc(N(c4ccccc4)c4ccc(-n5c6ccccc6c6ccccc65)cc4)ccc23)c1
InChIInChI=1S/C54H38N2O4/c1-59-53(57)37-16-12-14-35(32-37)51-45-22-6-7-23-46(45)52(36-15-13-17-38(33-36)54(58)60-2)48-34-42(30-31-47(48)51)55(39-18-4-3-5-19-39)40-26-28-41(29-27-40)56-49-24-10-8-20-43(49)44-21-9-11-25-50(44)56/h3-34H,1-2H3
InChIKeyJRWXZTZUXHARKX-UHFFFAOYSA-N
MW778.91 g/mol
LogP13.47
Rot. Bonds8

About methyl 3-[3-(N-(4-carbazol-9-ylphenyl)anilino)-10-(3-methoxycarbonylphenyl)anthracen-9-yl]benzoate

methyl 3-[3-(N-(4-carbazol-9-ylphenyl)anilino)-10-(3-methoxycarbonylphenyl)anthracen-9-yl]benzoate (PubChem CID 59211124) has the molecular formula C54H38N2O4 and a molecular weight of 778.91 g/mol. Its IUPAC name is methyl 3-[3-(N-(4-carbazol-9-ylphenyl)anilino)-10-(3-methoxycarbonylphenyl)anthracen-9-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-(N-(4-carbazol-9-ylphenyl)anilino)-10-(3-methoxycarbonylphenyl)anthracen-9-yl]benzoate
PubChem CID59211124
Molecular FormulaC54H38N2O4
Molecular Weight778.91 g/mol
Exact Mass778.28
IUPAC Namemethyl 3-[3-(N-(4-carbazol-9-ylphenyl)anilino)-10-(3-methoxycarbonylphenyl)anthracen-9-yl]benzoate
SMILESCOC(=O)c1cccc(-c2c3ccccc3c(-c3cccc(C(=O)OC)c3)c3cc(N(c4ccccc4)c4ccc(-n5c6ccccc6c6ccccc65)cc4)ccc23)c1
InChIInChI=1S/C54H38N2O4/c1-59-53(57)37-16-12-14-35(32-37)51-45-22-6-7-23-46(45)52(36-15-13-17-38(33-36)54(58)60-2)48-34-42(30-31-47(48)51)55(39-18-4-3-5-19-39)40-26-28-41(29-27-40)56-49-24-10-8-20-43(49)44-21-9-11-25-50(44)56/h3-34H,1-2H3
InChIKeyJRWXZTZUXHARKX-UHFFFAOYSA-N
XLogP13.47
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.91
LogP ≤ 513.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[3-(N-(4-carbazol-9-ylphenyl)anilino)-10-(3-methoxycarbonylphenyl)anthracen-9-yl]benzoate with MolForge

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Related Compounds

methyl 4-[3-(N-[9-(4-methoxycarbonylphenyl)carbazol-3-yl]anilino)carbazol-9-yl]benzoate
CID 126595795
methyl 4-[3-[N-[9-(4-methoxycarbonylphenyl)carbazol-3-yl]-4-[4-(4-phenylphenyl)phenyl]anilino]carbazol-9-yl]benzoate
CID 126595688
tris(carbon dioxide);methyl 4-[3-(N-[9-(4-methylphenyl)carbazol-3-yl]anilino)carbazol-9-yl]benzoate;methyl 4-[3-(N-[9-(4-methylphenyl)carbazol-3-yl]-4-phenylanilino)carbazol-9-yl]benzoate;methyl 4-[3-[N-[9-(4-methylphenyl)carbazol-3-yl]-4-(4-phenylphenyl)anilino]carbazol-9-yl]benzoate
CID 159640490
methyl 2-[4-[3-(N-(4-carbazol-9-ylphenyl)anilino)-10-[4-(2-methoxy-2-oxoethyl)phenyl]anthracen-9-yl]phenyl]acetate
CID 88569869
methyl 4-[3-[bis[9-(4-methylphenyl)carbazol-3-yl]amino]carbazol-9-yl]benzoate
CID 126585601
N-(4-carbazol-9-ylphenyl)-N-phenyl-9,10-bis(3-pyridin-2-ylphenyl)anthracen-2-amine
CID 59211181
N-(4-carbazol-9-ylphenyl)-N-phenyl-9-(4-phenylphenyl)carbazol-3-amine
CID 129061469
N-(4-carbazol-9-ylphenyl)-N-phenyl-9,10-bis[3-(trifluoromethyl)phenyl]anthracen-2-amine
CID 59211087
ethane;9-[4-[10-(3-methylphenyl)anthracen-9-yl]phenyl]-N,N-diphenylcarbazol-3-amine
CID 143301599
N,N-diphenyl-9-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]carbazol-3-amine
CID 59844627
N,9-diphenyl-N-[9-[4-[4-[4-[3-(N-(9-phenylcarbazol-3-yl)anilino)carbazol-9-yl]phenyl]phenyl]phenyl]carbazol-3-yl]carbazol-3-amine
CID 172537472
N-[9-[4-[4-(4-carbazol-9-ylphenyl)phenyl]phenyl]carbazol-3-yl]-N,9-diphenylcarbazol-3-amine
CID 172537557

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(N-(4-carbazol-9-ylphenyl)anilino)-10-(3-methoxycarbonylphenyl)anthracen-9-yl]benzoate?
The IUPAC name of methyl 3-[3-(N-(4-carbazol-9-ylphenyl)anilino)-10-(3-methoxycarbonylphenyl)anthracen-9-yl]benzoate (CID 59211124) is methyl 3-[3-(N-(4-carbazol-9-ylphenyl)anilino)-10-(3-methoxycarbonylphenyl)anthracen-9-yl]benzoate.
What is the SMILES notation for methyl 3-[3-(N-(4-carbazol-9-ylphenyl)anilino)-10-(3-methoxycarbonylphenyl)anthracen-9-yl]benzoate?
The canonical SMILES for methyl 3-[3-(N-(4-carbazol-9-ylphenyl)anilino)-10-(3-methoxycarbonylphenyl)anthracen-9-yl]benzoate is COC(=O)c1cccc(-c2c3ccccc3c(-c3cccc(C(=O)OC)c3)c3cc(N(c4ccccc4)c4ccc(-n5c6ccccc6c6ccccc65)cc4)ccc23)c1.
What is the InChIKey of methyl 3-[3-(N-(4-carbazol-9-ylphenyl)anilino)-10-(3-methoxycarbonylphenyl)anthracen-9-yl]benzoate?
The InChIKey is JRWXZTZUXHARKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H38N2O4/c1-59-53(57)37-16-12-14-35(32-37)51-45-22-6-7-23-46(45)52(36-15-13-17-38(33-36)54(58)60-2)48-34-42(30-31-47(48)51)55(39-18-4-3-5-19-39)40-26-28-41(29-27-40)56-49-24-10-8-20-43(49)44-21-9-11-25-50(44)56/h3-34H,1-2H3.
What are the key properties of methyl 3-[3-(N-(4-carbazol-9-ylphenyl)anilino)-10-(3-methoxycarbonylphenyl)anthracen-9-yl]benzoate?
methyl 3-[3-(N-(4-carbazol-9-ylphenyl)anilino)-10-(3-methoxycarbonylphenyl)anthracen-9-yl]benzoate has a molecular weight of 778.91 g/mol, XLogP of 13.47, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(N-(4-carbazol-9-ylphenyl)anilino)-10-(3-methoxycarbonylphenyl)anthracen-9-yl]benzoate is sourced from PubChem (CID 59211124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).