3-(4-benzyl-5,6,7-triphenylisoindol-2-yl)-9-ethylcarbazole

C47H36N2 — CID 144696570

IUPAC3-(4-benzyl-5,6,7-triphenylisoindol-2-yl)-9-ethylcarbazole
SMILESCCn1c2ccccc2c2cc(-n3cc4c(Cc5ccccc5)c(-c5ccccc5)c(-c5ccccc5)c(-c5ccccc5)c4c3)ccc21
InChIInChI=1S/C47H36N2/c1-2-49-43-26-16-15-25-38(43)39-30-37(27-28-44(39)49)48-31-41-40(29-33-17-7-3-8-18-33)45(34-19-9-4-10-20-34)47(36-23-13-6-14-24-36)46(42(41)32-48)35-21-11-5-12-22-35/h3-28,30-32H,2,29H2,1H3
InChIKeyNHLCYQONFLENHF-UHFFFAOYSA-N
MW628.82 g/mol
LogP12.35
Rot. Bonds7

About 3-(4-benzyl-5,6,7-triphenylisoindol-2-yl)-9-ethylcarbazole

3-(4-benzyl-5,6,7-triphenylisoindol-2-yl)-9-ethylcarbazole (PubChem CID 144696570) has the molecular formula C47H36N2 and a molecular weight of 628.82 g/mol. Its IUPAC name is 3-(4-benzyl-5,6,7-triphenylisoindol-2-yl)-9-ethylcarbazole.

Molecular Properties

Compound Name3-(4-benzyl-5,6,7-triphenylisoindol-2-yl)-9-ethylcarbazole
PubChem CID144696570
Molecular FormulaC47H36N2
Molecular Weight628.82 g/mol
Exact Mass628.29
IUPAC Name3-(4-benzyl-5,6,7-triphenylisoindol-2-yl)-9-ethylcarbazole
SMILESCCn1c2ccccc2c2cc(-n3cc4c(Cc5ccccc5)c(-c5ccccc5)c(-c5ccccc5)c(-c5ccccc5)c4c3)ccc21
InChIInChI=1S/C47H36N2/c1-2-49-43-26-16-15-25-38(43)39-30-37(27-28-44(39)49)48-31-41-40(29-33-17-7-3-8-18-33)45(34-19-9-4-10-20-34)47(36-23-13-6-14-24-36)46(42(41)32-48)35-21-11-5-12-22-35/h3-28,30-32H,2,29H2,1H3
InChIKeyNHLCYQONFLENHF-UHFFFAOYSA-N
XLogP12.35
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.82
LogP ≤ 512.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-benzyl-5,6,7-triphenylisoindol-2-yl)-9-ethylcarbazole?
The IUPAC name of 3-(4-benzyl-5,6,7-triphenylisoindol-2-yl)-9-ethylcarbazole (CID 144696570) is 3-(4-benzyl-5,6,7-triphenylisoindol-2-yl)-9-ethylcarbazole.
What is the SMILES notation for 3-(4-benzyl-5,6,7-triphenylisoindol-2-yl)-9-ethylcarbazole?
The canonical SMILES for 3-(4-benzyl-5,6,7-triphenylisoindol-2-yl)-9-ethylcarbazole is CCn1c2ccccc2c2cc(-n3cc4c(Cc5ccccc5)c(-c5ccccc5)c(-c5ccccc5)c(-c5ccccc5)c4c3)ccc21.
What is the InChIKey of 3-(4-benzyl-5,6,7-triphenylisoindol-2-yl)-9-ethylcarbazole?
The InChIKey is NHLCYQONFLENHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H36N2/c1-2-49-43-26-16-15-25-38(43)39-30-37(27-28-44(39)49)48-31-41-40(29-33-17-7-3-8-18-33)45(34-19-9-4-10-20-34)47(36-23-13-6-14-24-36)46(42(41)32-48)35-21-11-5-12-22-35/h3-28,30-32H,2,29H2,1H3.
What are the key properties of 3-(4-benzyl-5,6,7-triphenylisoindol-2-yl)-9-ethylcarbazole?
3-(4-benzyl-5,6,7-triphenylisoindol-2-yl)-9-ethylcarbazole has a molecular weight of 628.82 g/mol, XLogP of 12.35, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzyl-5,6,7-triphenylisoindol-2-yl)-9-ethylcarbazole is sourced from PubChem (CID 144696570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).