tert-butyl 6-[2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-9H-carbazol-3-yl]ethynyl]-9H-carbazole-3-carboxylate

C36H32N2O4 — CID 52944071

IUPACtert-butyl 6-[2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-9H-carbazol-3-yl]ethynyl]-9H-carbazole-3-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc2[nH]c3ccc(C#Cc4ccc5[nH]c6ccc(C(=O)OC(C)(C)C)cc6c5c4)cc3c2c1
InChIInChI=1S/C36H32N2O4/c1-35(2,3)41-33(39)23-11-15-31-27(19-23)25-17-21(9-13-29(25)37-31)7-8-22-10-14-30-26(18-22)28-20-24(12-16-32(28)38-30)34(40)42-36(4,5)6/h9-20,37-38H,1-6H3
InChIKeyMFHJVQXEYIWUCI-UHFFFAOYSA-N
MW556.66 g/mol
LogP8.27
Rot. Bonds2

About tert-butyl 6-[2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-9H-carbazol-3-yl]ethynyl]-9H-carbazole-3-carboxylate

tert-butyl 6-[2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-9H-carbazol-3-yl]ethynyl]-9H-carbazole-3-carboxylate (PubChem CID 52944071) has the molecular formula C36H32N2O4 and a molecular weight of 556.66 g/mol. Its IUPAC name is tert-butyl 6-[2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-9H-carbazol-3-yl]ethynyl]-9H-carbazole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-9H-carbazol-3-yl]ethynyl]-9H-carbazole-3-carboxylate
PubChem CID52944071
Molecular FormulaC36H32N2O4
Molecular Weight556.66 g/mol
Exact Mass556.24
IUPAC Nametert-butyl 6-[2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-9H-carbazol-3-yl]ethynyl]-9H-carbazole-3-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc2[nH]c3ccc(C#Cc4ccc5[nH]c6ccc(C(=O)OC(C)(C)C)cc6c5c4)cc3c2c1
InChIInChI=1S/C36H32N2O4/c1-35(2,3)41-33(39)23-11-15-31-27(19-23)25-17-21(9-13-29(25)37-31)7-8-22-10-14-30-26(18-22)28-20-24(12-16-32(28)38-30)34(40)42-36(4,5)6/h9-20,37-38H,1-6H3
InChIKeyMFHJVQXEYIWUCI-UHFFFAOYSA-N
XLogP8.27
TPSA84.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.66
LogP ≤ 58.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-9H-carbazol-3-yl]ethynyl]-9H-carbazole-3-carboxylate?
The IUPAC name of tert-butyl 6-[2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-9H-carbazol-3-yl]ethynyl]-9H-carbazole-3-carboxylate (CID 52944071) is tert-butyl 6-[2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-9H-carbazol-3-yl]ethynyl]-9H-carbazole-3-carboxylate.
What is the SMILES notation for tert-butyl 6-[2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-9H-carbazol-3-yl]ethynyl]-9H-carbazole-3-carboxylate?
The canonical SMILES for tert-butyl 6-[2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-9H-carbazol-3-yl]ethynyl]-9H-carbazole-3-carboxylate is CC(C)(C)OC(=O)c1ccc2[nH]c3ccc(C#Cc4ccc5[nH]c6ccc(C(=O)OC(C)(C)C)cc6c5c4)cc3c2c1.
What is the InChIKey of tert-butyl 6-[2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-9H-carbazol-3-yl]ethynyl]-9H-carbazole-3-carboxylate?
The InChIKey is MFHJVQXEYIWUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N2O4/c1-35(2,3)41-33(39)23-11-15-31-27(19-23)25-17-21(9-13-29(25)37-31)7-8-22-10-14-30-26(18-22)28-20-24(12-16-32(28)38-30)34(40)42-36(4,5)6/h9-20,37-38H,1-6H3.
What are the key properties of tert-butyl 6-[2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-9H-carbazol-3-yl]ethynyl]-9H-carbazole-3-carboxylate?
tert-butyl 6-[2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-9H-carbazol-3-yl]ethynyl]-9H-carbazole-3-carboxylate has a molecular weight of 556.66 g/mol, XLogP of 8.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-9H-carbazol-3-yl]ethynyl]-9H-carbazole-3-carboxylate is sourced from PubChem (CID 52944071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).