methyl 4-[3-[bis[9-(4-methylphenyl)carbazol-3-yl]amino]carbazol-9-yl]benzoate

C58H42N4O2 — CID 126585601

IUPACmethyl 4-[3-[bis[9-(4-methylphenyl)carbazol-3-yl]amino]carbazol-9-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c3ccccc3c3cc(N(c4ccc5c(c4)c4ccccc4n5-c4ccc(C)cc4)c4ccc5c(c4)c4ccccc4n5-c4ccc(C)cc4)ccc32)cc1
InChIInChI=1S/C58H42N4O2/c1-37-16-22-40(23-17-37)60-52-13-7-4-10-46(52)49-34-43(28-31-55(49)60)59(44-29-32-56-50(35-44)47-11-5-8-14-53(47)61(56)41-24-18-38(2)19-25-41)45-30-33-57-51(36-45)48-12-6-9-15-54(48)62(57)42-26-20-39(21-27-42)58(63)64-3/h4-36H,1-3H3
InChIKeyWQAIVHNOTJOOIA-UHFFFAOYSA-N
MW827.00 g/mol
LogP14.85
Rot. Bonds7

About methyl 4-[3-[bis[9-(4-methylphenyl)carbazol-3-yl]amino]carbazol-9-yl]benzoate

methyl 4-[3-[bis[9-(4-methylphenyl)carbazol-3-yl]amino]carbazol-9-yl]benzoate (PubChem CID 126585601) has the molecular formula C58H42N4O2 and a molecular weight of 827.00 g/mol. Its IUPAC name is methyl 4-[3-[bis[9-(4-methylphenyl)carbazol-3-yl]amino]carbazol-9-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[bis[9-(4-methylphenyl)carbazol-3-yl]amino]carbazol-9-yl]benzoate
PubChem CID126585601
Molecular FormulaC58H42N4O2
Molecular Weight827.00 g/mol
Exact Mass826.33
IUPAC Namemethyl 4-[3-[bis[9-(4-methylphenyl)carbazol-3-yl]amino]carbazol-9-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c3ccccc3c3cc(N(c4ccc5c(c4)c4ccccc4n5-c4ccc(C)cc4)c4ccc5c(c4)c4ccccc4n5-c4ccc(C)cc4)ccc32)cc1
InChIInChI=1S/C58H42N4O2/c1-37-16-22-40(23-17-37)60-52-13-7-4-10-46(52)49-34-43(28-31-55(49)60)59(44-29-32-56-50(35-44)47-11-5-8-14-53(47)61(56)41-24-18-38(2)19-25-41)45-30-33-57-51(36-45)48-12-6-9-15-54(48)62(57)42-26-20-39(21-27-42)58(63)64-3/h4-36H,1-3H3
InChIKeyWQAIVHNOTJOOIA-UHFFFAOYSA-N
XLogP14.85
TPSA44.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.00
LogP ≤ 514.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[3-[bis[9-(4-methylphenyl)carbazol-3-yl]amino]carbazol-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
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-[N-[9-(4-methoxycarbonylphenyl)carbazol-3-yl]-4-[4-(4-phenylphenyl)phenyl]anilino]carbazol-9-yl]benzoate
CID 126595688
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-(4-methylphenyl)-N,9-diphenylcarbazol-3-amine
CID 90181897
N-(4-methylphenyl)-N-phenyl-9-(4-phenylphenyl)carbazol-3-amine
CID 153303724
methyl 4-(N-(4-methoxycarbonylphenyl)-4-methylanilino)benzoate
CID 102198007
6-N,16-N-bis(4-methylphenyl)-6-N,16-N-bis[9-(4-methylphenyl)carbazol-3-yl]-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene-6,16-diamine
CID 58501326
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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[bis[9-(4-methylphenyl)carbazol-3-yl]amino]carbazol-9-yl]benzoate?
The IUPAC name of methyl 4-[3-[bis[9-(4-methylphenyl)carbazol-3-yl]amino]carbazol-9-yl]benzoate (CID 126585601) is methyl 4-[3-[bis[9-(4-methylphenyl)carbazol-3-yl]amino]carbazol-9-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[bis[9-(4-methylphenyl)carbazol-3-yl]amino]carbazol-9-yl]benzoate?
The canonical SMILES for methyl 4-[3-[bis[9-(4-methylphenyl)carbazol-3-yl]amino]carbazol-9-yl]benzoate is COC(=O)c1ccc(-n2c3ccccc3c3cc(N(c4ccc5c(c4)c4ccccc4n5-c4ccc(C)cc4)c4ccc5c(c4)c4ccccc4n5-c4ccc(C)cc4)ccc32)cc1.
What is the InChIKey of methyl 4-[3-[bis[9-(4-methylphenyl)carbazol-3-yl]amino]carbazol-9-yl]benzoate?
The InChIKey is WQAIVHNOTJOOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H42N4O2/c1-37-16-22-40(23-17-37)60-52-13-7-4-10-46(52)49-34-43(28-31-55(49)60)59(44-29-32-56-50(35-44)47-11-5-8-14-53(47)61(56)41-24-18-38(2)19-25-41)45-30-33-57-51(36-45)48-12-6-9-15-54(48)62(57)42-26-20-39(21-27-42)58(63)64-3/h4-36H,1-3H3.
What are the key properties of methyl 4-[3-[bis[9-(4-methylphenyl)carbazol-3-yl]amino]carbazol-9-yl]benzoate?
methyl 4-[3-[bis[9-(4-methylphenyl)carbazol-3-yl]amino]carbazol-9-yl]benzoate has a molecular weight of 827.00 g/mol, XLogP of 14.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[bis[9-(4-methylphenyl)carbazol-3-yl]amino]carbazol-9-yl]benzoate is sourced from PubChem (CID 126585601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).