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

C46H33N3O4 — CID 126595795

IUPACmethyl 4-[3-(N-[9-(4-methoxycarbonylphenyl)carbazol-3-yl]anilino)carbazol-9-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c3ccccc3c3cc(N(c4ccccc4)c4ccc5c(c4)c4ccccc4n5-c4ccc(C(=O)OC)cc4)ccc32)cc1
InChIInChI=1S/C46H33N3O4/c1-52-45(50)30-16-20-33(21-17-30)48-41-14-8-6-12-37(41)39-28-35(24-26-43(39)48)47(32-10-4-3-5-11-32)36-25-27-44-40(29-36)38-13-7-9-15-42(38)49(44)34-22-18-31(19-23-34)46(51)53-2/h3-29H,1-2H3
InChIKeyUAGQFDAKKAEVFI-UHFFFAOYSA-N
MW691.79 g/mol
LogP10.92
Rot. Bonds7

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

methyl 4-[3-(N-[9-(4-methoxycarbonylphenyl)carbazol-3-yl]anilino)carbazol-9-yl]benzoate (PubChem CID 126595795) has the molecular formula C46H33N3O4 and a molecular weight of 691.79 g/mol. Its IUPAC name is methyl 4-[3-(N-[9-(4-methoxycarbonylphenyl)carbazol-3-yl]anilino)carbazol-9-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(N-[9-(4-methoxycarbonylphenyl)carbazol-3-yl]anilino)carbazol-9-yl]benzoate
PubChem CID126595795
Molecular FormulaC46H33N3O4
Molecular Weight691.79 g/mol
Exact Mass691.25
IUPAC Namemethyl 4-[3-(N-[9-(4-methoxycarbonylphenyl)carbazol-3-yl]anilino)carbazol-9-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c3ccccc3c3cc(N(c4ccccc4)c4ccc5c(c4)c4ccccc4n5-c4ccc(C(=O)OC)cc4)ccc32)cc1
InChIInChI=1S/C46H33N3O4/c1-52-45(50)30-16-20-33(21-17-30)48-41-14-8-6-12-37(41)39-28-35(24-26-43(39)48)47(32-10-4-3-5-11-32)36-25-27-44-40(29-36)38-13-7-9-15-42(38)49(44)34-22-18-31(19-23-34)46(51)53-2/h3-29H,1-2H3
InChIKeyUAGQFDAKKAEVFI-UHFFFAOYSA-N
XLogP10.92
TPSA65.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.79
LogP ≤ 510.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-[3-[N-[9-(4-methoxycarbonylphenyl)carbazol-3-yl]-4-[4-(4-phenylphenyl)phenyl]anilino]carbazol-9-yl]benzoate
CID 126595688
methyl 4-[3-[bis[9-(4-methylphenyl)carbazol-3-yl]amino]carbazol-9-yl]benzoate
CID 126585601
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 3-[3-(N-(4-carbazol-9-ylphenyl)anilino)-10-(3-methoxycarbonylphenyl)anthracen-9-yl]benzoate
CID 59211124
methyl 9-phenylcarbazole-3-carboxylate
CID 164892004
N-phenyl-9-(9-phenylcarbazol-3-yl)-N-[9-(9-phenylcarbazol-3-yl)carbazol-3-yl]carbazol-3-amine
CID 59365518
N,N-diphenyl-9-(9-phenylcarbazol-3-yl)carbazol-3-amine
CID 90168095
N-[9-[4-[4-(4-carbazol-9-ylphenyl)phenyl]phenyl]carbazol-3-yl]-N,9-diphenylcarbazol-3-amine
CID 172537557
N-(4-carbazol-9-ylphenyl)-N-phenyl-9-(4-phenylphenyl)carbazol-3-amine
CID 129061469
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
4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)-N-phenylaniline
CID 20607981
[4-[3-anilino-6-(N-phenylanilino)carbazol-9-yl]phenyl]-[4-[3,6-bis(N-phenylanilino)carbazol-9-yl]phenyl]methanone
CID 121447619

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(N-[9-(4-methoxycarbonylphenyl)carbazol-3-yl]anilino)carbazol-9-yl]benzoate?
The IUPAC name of methyl 4-[3-(N-[9-(4-methoxycarbonylphenyl)carbazol-3-yl]anilino)carbazol-9-yl]benzoate (CID 126595795) is methyl 4-[3-(N-[9-(4-methoxycarbonylphenyl)carbazol-3-yl]anilino)carbazol-9-yl]benzoate.
What is the SMILES notation for methyl 4-[3-(N-[9-(4-methoxycarbonylphenyl)carbazol-3-yl]anilino)carbazol-9-yl]benzoate?
The canonical SMILES for methyl 4-[3-(N-[9-(4-methoxycarbonylphenyl)carbazol-3-yl]anilino)carbazol-9-yl]benzoate is COC(=O)c1ccc(-n2c3ccccc3c3cc(N(c4ccccc4)c4ccc5c(c4)c4ccccc4n5-c4ccc(C(=O)OC)cc4)ccc32)cc1.
What is the InChIKey of methyl 4-[3-(N-[9-(4-methoxycarbonylphenyl)carbazol-3-yl]anilino)carbazol-9-yl]benzoate?
The InChIKey is UAGQFDAKKAEVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H33N3O4/c1-52-45(50)30-16-20-33(21-17-30)48-41-14-8-6-12-37(41)39-28-35(24-26-43(39)48)47(32-10-4-3-5-11-32)36-25-27-44-40(29-36)38-13-7-9-15-42(38)49(44)34-22-18-31(19-23-34)46(51)53-2/h3-29H,1-2H3.
What are the key properties of methyl 4-[3-(N-[9-(4-methoxycarbonylphenyl)carbazol-3-yl]anilino)carbazol-9-yl]benzoate?
methyl 4-[3-(N-[9-(4-methoxycarbonylphenyl)carbazol-3-yl]anilino)carbazol-9-yl]benzoate has a molecular weight of 691.79 g/mol, XLogP of 10.92, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(N-[9-(4-methoxycarbonylphenyl)carbazol-3-yl]anilino)carbazol-9-yl]benzoate is sourced from PubChem (CID 126595795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).