5-amino-3,3-bis(9-ethylcarbazol-3-yl)-4,6-dimethyl-2-benzofuran-1-one

C38H33N3O2 — CID 67637419

IUPAC5-amino-3,3-bis(9-ethylcarbazol-3-yl)-4,6-dimethyl-2-benzofuran-1-one
SMILESCCn1c2ccccc2c2cc(C3(c4ccc5c(c4)c4ccccc4n5CC)OC(=O)c4cc(C)c(N)c(C)c43)ccc21
InChIInChI=1S/C38H33N3O2/c1-5-40-31-13-9-7-11-26(31)28-20-24(15-17-33(28)40)38(35-23(4)36(39)22(3)19-30(35)37(42)43-38)25-16-18-34-29(21-25)27-12-8-10-14-32(27)41(34)6-2/h7-21H,5-6,39H2,1-4H3
InChIKeyJZLGHZVCXJALHF-UHFFFAOYSA-N
MW563.70 g/mol
LogP8.60
Rot. Bonds4

About 5-amino-3,3-bis(9-ethylcarbazol-3-yl)-4,6-dimethyl-2-benzofuran-1-one

5-amino-3,3-bis(9-ethylcarbazol-3-yl)-4,6-dimethyl-2-benzofuran-1-one (PubChem CID 67637419) has the molecular formula C38H33N3O2 and a molecular weight of 563.70 g/mol. Its IUPAC name is 5-amino-3,3-bis(9-ethylcarbazol-3-yl)-4,6-dimethyl-2-benzofuran-1-one.

Molecular Properties

Compound Name5-amino-3,3-bis(9-ethylcarbazol-3-yl)-4,6-dimethyl-2-benzofuran-1-one
PubChem CID67637419
Molecular FormulaC38H33N3O2
Molecular Weight563.70 g/mol
Exact Mass563.26
IUPAC Name5-amino-3,3-bis(9-ethylcarbazol-3-yl)-4,6-dimethyl-2-benzofuran-1-one
SMILESCCn1c2ccccc2c2cc(C3(c4ccc5c(c4)c4ccccc4n5CC)OC(=O)c4cc(C)c(N)c(C)c43)ccc21
InChIInChI=1S/C38H33N3O2/c1-5-40-31-13-9-7-11-26(31)28-20-24(15-17-33(28)40)38(35-23(4)36(39)22(3)19-30(35)37(42)43-38)25-16-18-34-29(21-25)27-12-8-10-14-32(27)41(34)6-2/h7-21H,5-6,39H2,1-4H3
InChIKeyJZLGHZVCXJALHF-UHFFFAOYSA-N
XLogP8.60
TPSA62.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.70
LogP ≤ 58.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3,3-bis(9-ethylcarbazol-3-yl)-4,6-dimethyl-2-benzofuran-1-one?
The IUPAC name of 5-amino-3,3-bis(9-ethylcarbazol-3-yl)-4,6-dimethyl-2-benzofuran-1-one (CID 67637419) is 5-amino-3,3-bis(9-ethylcarbazol-3-yl)-4,6-dimethyl-2-benzofuran-1-one.
What is the SMILES notation for 5-amino-3,3-bis(9-ethylcarbazol-3-yl)-4,6-dimethyl-2-benzofuran-1-one?
The canonical SMILES for 5-amino-3,3-bis(9-ethylcarbazol-3-yl)-4,6-dimethyl-2-benzofuran-1-one is CCn1c2ccccc2c2cc(C3(c4ccc5c(c4)c4ccccc4n5CC)OC(=O)c4cc(C)c(N)c(C)c43)ccc21.
What is the InChIKey of 5-amino-3,3-bis(9-ethylcarbazol-3-yl)-4,6-dimethyl-2-benzofuran-1-one?
The InChIKey is JZLGHZVCXJALHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33N3O2/c1-5-40-31-13-9-7-11-26(31)28-20-24(15-17-33(28)40)38(35-23(4)36(39)22(3)19-30(35)37(42)43-38)25-16-18-34-29(21-25)27-12-8-10-14-32(27)41(34)6-2/h7-21H,5-6,39H2,1-4H3.
What are the key properties of 5-amino-3,3-bis(9-ethylcarbazol-3-yl)-4,6-dimethyl-2-benzofuran-1-one?
5-amino-3,3-bis(9-ethylcarbazol-3-yl)-4,6-dimethyl-2-benzofuran-1-one has a molecular weight of 563.70 g/mol, XLogP of 8.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3,3-bis(9-ethylcarbazol-3-yl)-4,6-dimethyl-2-benzofuran-1-one is sourced from PubChem (CID 67637419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).