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

C64H45N3O4 — CID 126595688

IUPACmethyl 4-[3-[N-[9-(4-methoxycarbonylphenyl)carbazol-3-yl]-4-[4-(4-phenylphenyl)phenyl]anilino]carbazol-9-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c3ccccc3c3cc(N(c4ccc(-c5ccc(-c6ccc(-c7ccccc7)cc6)cc5)cc4)c4ccc5c(c4)c4ccccc4n5-c4ccc(C(=O)OC)cc4)ccc32)cc1
InChIInChI=1S/C64H45N3O4/c1-70-63(68)48-26-32-51(33-27-48)66-59-14-8-6-12-55(59)57-40-53(36-38-61(57)66)65(54-37-39-62-58(41-54)56-13-7-9-15-60(56)67(62)52-34-28-49(29-35-52)64(69)71-2)50-30-24-47(25-31-50)46-22-20-45(21-23-46)44-18-16-43(17-19-44)42-10-4-3-5-11-42/h3-41H,1-2H3
InChIKeyRRTWLGWFKBSRAP-UHFFFAOYSA-N
MW920.08 g/mol
LogP15.92
Rot. Bonds10

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

methyl 4-[3-[N-[9-(4-methoxycarbonylphenyl)carbazol-3-yl]-4-[4-(4-phenylphenyl)phenyl]anilino]carbazol-9-yl]benzoate (PubChem CID 126595688) has the molecular formula C64H45N3O4 and a molecular weight of 920.08 g/mol. Its IUPAC name is methyl 4-[3-[N-[9-(4-methoxycarbonylphenyl)carbazol-3-yl]-4-[4-(4-phenylphenyl)phenyl]anilino]carbazol-9-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[N-[9-(4-methoxycarbonylphenyl)carbazol-3-yl]-4-[4-(4-phenylphenyl)phenyl]anilino]carbazol-9-yl]benzoate
PubChem CID126595688
Molecular FormulaC64H45N3O4
Molecular Weight920.08 g/mol
Exact Mass919.34
IUPAC Namemethyl 4-[3-[N-[9-(4-methoxycarbonylphenyl)carbazol-3-yl]-4-[4-(4-phenylphenyl)phenyl]anilino]carbazol-9-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c3ccccc3c3cc(N(c4ccc(-c5ccc(-c6ccc(-c7ccccc7)cc6)cc5)cc4)c4ccc5c(c4)c4ccccc4n5-c4ccc(C(=O)OC)cc4)ccc32)cc1
InChIInChI=1S/C64H45N3O4/c1-70-63(68)48-26-32-51(33-27-48)66-59-14-8-6-12-55(59)57-40-53(36-38-61(57)66)65(54-37-39-62-58(41-54)56-13-7-9-15-60(56)67(62)52-34-28-49(29-35-52)64(69)71-2)50-30-24-47(25-31-50)46-22-20-45(21-23-46)44-18-16-43(17-19-44)42-10-4-3-5-11-42/h3-41H,1-2H3
InChIKeyRRTWLGWFKBSRAP-UHFFFAOYSA-N
XLogP15.92
TPSA65.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.08
LogP ≤ 515.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[3-[N-[9-(4-methoxycarbonylphenyl)carbazol-3-yl]-4-[4-(4-phenylphenyl)phenyl]anilino]carbazol-9-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[3-(N-[9-(4-methoxycarbonylphenyl)carbazol-3-yl]anilino)carbazol-9-yl]benzoate
CID 126595795
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 4-[3-[bis[9-(4-methylphenyl)carbazol-3-yl]amino]carbazol-9-yl]benzoate
CID 126585601
methyl 3-[3-(N-(4-carbazol-9-ylphenyl)anilino)-10-(3-methoxycarbonylphenyl)anthracen-9-yl]benzoate
CID 59211124
N-(4-carbazol-9-ylphenyl)-N-phenyl-9-(4-phenylphenyl)carbazol-3-amine
CID 129061469
9-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine
CID 58651963
N-[9-[4-[4-(4-carbazol-9-ylphenyl)phenyl]phenyl]carbazol-3-yl]-N,9-diphenylcarbazol-3-amine
CID 172537557
N,9-diphenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine;1-N,1-N,4-N-triphenyl-4-N-[4-(4-phenyl-N-[4-(N-phenylanilino)phenyl]anilino)phenyl]benzene-1,4-diamine
CID 159618005
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-(4-methylphenyl)-N-phenyl-9-(4-phenylphenyl)carbazol-3-amine
CID 153303724
3,6-bis(4-carbazol-9-ylphenyl)-9-(4-phenylphenyl)carbazole;N,N-diphenyl-4-[6-[4-(N-phenylanilino)phenyl]-9-(4-phenylphenyl)carbazol-3-yl]aniline
CID 158023150
methyl 9-phenylcarbazole-3-carboxylate
CID 164892004

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[N-[9-(4-methoxycarbonylphenyl)carbazol-3-yl]-4-[4-(4-phenylphenyl)phenyl]anilino]carbazol-9-yl]benzoate?
The IUPAC name of methyl 4-[3-[N-[9-(4-methoxycarbonylphenyl)carbazol-3-yl]-4-[4-(4-phenylphenyl)phenyl]anilino]carbazol-9-yl]benzoate (CID 126595688) is methyl 4-[3-[N-[9-(4-methoxycarbonylphenyl)carbazol-3-yl]-4-[4-(4-phenylphenyl)phenyl]anilino]carbazol-9-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[N-[9-(4-methoxycarbonylphenyl)carbazol-3-yl]-4-[4-(4-phenylphenyl)phenyl]anilino]carbazol-9-yl]benzoate?
The canonical SMILES for methyl 4-[3-[N-[9-(4-methoxycarbonylphenyl)carbazol-3-yl]-4-[4-(4-phenylphenyl)phenyl]anilino]carbazol-9-yl]benzoate is COC(=O)c1ccc(-n2c3ccccc3c3cc(N(c4ccc(-c5ccc(-c6ccc(-c7ccccc7)cc6)cc5)cc4)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]-4-[4-(4-phenylphenyl)phenyl]anilino]carbazol-9-yl]benzoate?
The InChIKey is RRTWLGWFKBSRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H45N3O4/c1-70-63(68)48-26-32-51(33-27-48)66-59-14-8-6-12-55(59)57-40-53(36-38-61(57)66)65(54-37-39-62-58(41-54)56-13-7-9-15-60(56)67(62)52-34-28-49(29-35-52)64(69)71-2)50-30-24-47(25-31-50)46-22-20-45(21-23-46)44-18-16-43(17-19-44)42-10-4-3-5-11-42/h3-41H,1-2H3.
What are the key properties of methyl 4-[3-[N-[9-(4-methoxycarbonylphenyl)carbazol-3-yl]-4-[4-(4-phenylphenyl)phenyl]anilino]carbazol-9-yl]benzoate?
methyl 4-[3-[N-[9-(4-methoxycarbonylphenyl)carbazol-3-yl]-4-[4-(4-phenylphenyl)phenyl]anilino]carbazol-9-yl]benzoate has a molecular weight of 920.08 g/mol, XLogP of 15.92, 10 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]-4-[4-(4-phenylphenyl)phenyl]anilino]carbazol-9-yl]benzoate is sourced from PubChem (CID 126595688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).