5,8-bis(6-tert-butylpyrido[3,4-b]indol-9-yl)-6-isocyano-2,3-dihydro-1,4-benzodioxine-7-carbonitrile

C40H34N6O2 — CID 140745872

IUPAC5,8-bis(6-tert-butylpyrido[3,4-b]indol-9-yl)-6-isocyano-2,3-dihydro-1,4-benzodioxine-7-carbonitrile
SMILES[C-]#[N+]c1c(C#N)c(-n2c3ccc(C(C)(C)C)cc3c3ccncc32)c2c(c1-n1c3ccc(C(C)(C)C)cc3c3ccncc31)OCCO2
InChIInChI=1S/C40H34N6O2/c1-39(2,3)23-8-10-30-27(18-23)25-12-14-43-21-32(25)45(30)35-29(20-41)34(42-7)36(38-37(35)47-16-17-48-38)46-31-11-9-24(40(4,5)6)19-28(31)26-13-15-44-22-33(26)46/h8-15,18-19,21-22H,16-17H2,1-6H3
InChIKeyIZMYMUXWXOGBRR-UHFFFAOYSA-N
MW630.75 g/mol
LogP9.46
Rot. Bonds2

About 5,8-bis(6-tert-butylpyrido[3,4-b]indol-9-yl)-6-isocyano-2,3-dihydro-1,4-benzodioxine-7-carbonitrile

5,8-bis(6-tert-butylpyrido[3,4-b]indol-9-yl)-6-isocyano-2,3-dihydro-1,4-benzodioxine-7-carbonitrile (PubChem CID 140745872) has the molecular formula C40H34N6O2 and a molecular weight of 630.75 g/mol. Its IUPAC name is 5,8-bis(6-tert-butylpyrido[3,4-b]indol-9-yl)-6-isocyano-2,3-dihydro-1,4-benzodioxine-7-carbonitrile.

Molecular Properties

Compound Name5,8-bis(6-tert-butylpyrido[3,4-b]indol-9-yl)-6-isocyano-2,3-dihydro-1,4-benzodioxine-7-carbonitrile
PubChem CID140745872
Molecular FormulaC40H34N6O2
Molecular Weight630.75 g/mol
Exact Mass630.27
IUPAC Name5,8-bis(6-tert-butylpyrido[3,4-b]indol-9-yl)-6-isocyano-2,3-dihydro-1,4-benzodioxine-7-carbonitrile
SMILES[C-]#[N+]c1c(C#N)c(-n2c3ccc(C(C)(C)C)cc3c3ccncc32)c2c(c1-n1c3ccc(C(C)(C)C)cc3c3ccncc31)OCCO2
InChIInChI=1S/C40H34N6O2/c1-39(2,3)23-8-10-30-27(18-23)25-12-14-43-21-32(25)45(30)35-29(20-41)34(42-7)36(38-37(35)47-16-17-48-38)46-31-11-9-24(40(4,5)6)19-28(31)26-13-15-44-22-33(26)46/h8-15,18-19,21-22H,16-17H2,1-6H3
InChIKeyIZMYMUXWXOGBRR-UHFFFAOYSA-N
XLogP9.46
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.75
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5,8-bis(6-tert-butylpyrido[3,4-b]indol-9-yl)-6-isocyano-2,3-dihydro-1,4-benzodioxine-7-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,8-bis(6-tert-butylpyrido[3,4-b]indol-9-yl)-6-isocyano-2,3-dihydro-1,4-benzodioxine-7-carbonitrile?
The IUPAC name of 5,8-bis(6-tert-butylpyrido[3,4-b]indol-9-yl)-6-isocyano-2,3-dihydro-1,4-benzodioxine-7-carbonitrile (CID 140745872) is 5,8-bis(6-tert-butylpyrido[3,4-b]indol-9-yl)-6-isocyano-2,3-dihydro-1,4-benzodioxine-7-carbonitrile.
What is the SMILES notation for 5,8-bis(6-tert-butylpyrido[3,4-b]indol-9-yl)-6-isocyano-2,3-dihydro-1,4-benzodioxine-7-carbonitrile?
The canonical SMILES for 5,8-bis(6-tert-butylpyrido[3,4-b]indol-9-yl)-6-isocyano-2,3-dihydro-1,4-benzodioxine-7-carbonitrile is [C-]#[N+]c1c(C#N)c(-n2c3ccc(C(C)(C)C)cc3c3ccncc32)c2c(c1-n1c3ccc(C(C)(C)C)cc3c3ccncc31)OCCO2.
What is the InChIKey of 5,8-bis(6-tert-butylpyrido[3,4-b]indol-9-yl)-6-isocyano-2,3-dihydro-1,4-benzodioxine-7-carbonitrile?
The InChIKey is IZMYMUXWXOGBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34N6O2/c1-39(2,3)23-8-10-30-27(18-23)25-12-14-43-21-32(25)45(30)35-29(20-41)34(42-7)36(38-37(35)47-16-17-48-38)46-31-11-9-24(40(4,5)6)19-28(31)26-13-15-44-22-33(26)46/h8-15,18-19,21-22H,16-17H2,1-6H3.
What are the key properties of 5,8-bis(6-tert-butylpyrido[3,4-b]indol-9-yl)-6-isocyano-2,3-dihydro-1,4-benzodioxine-7-carbonitrile?
5,8-bis(6-tert-butylpyrido[3,4-b]indol-9-yl)-6-isocyano-2,3-dihydro-1,4-benzodioxine-7-carbonitrile has a molecular weight of 630.75 g/mol, XLogP of 9.46, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-bis(6-tert-butylpyrido[3,4-b]indol-9-yl)-6-isocyano-2,3-dihydro-1,4-benzodioxine-7-carbonitrile is sourced from PubChem (CID 140745872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).