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

C40H34N6O2 — CID 122609864

IUPAC5,8-bis(6-tert-butylpyrido[3,4-b]indol-9-yl)-2,3-dihydro-1,4-benzodioxine-6,7-dicarbonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1ccncc1n2-c1c(C#N)c(C#N)c(-n2c3ccc(C(C)(C)C)cc3c3ccncc32)c2c1OCCO2
InChIInChI=1S/C40H34N6O2/c1-39(2,3)23-7-9-31-27(17-23)25-11-13-43-21-33(25)45(31)35-29(19-41)30(20-42)36(38-37(35)47-15-16-48-38)46-32-10-8-24(40(4,5)6)18-28(32)26-12-14-44-22-34(26)46/h7-14,17-18,21-22H,15-16H2,1-6H3
InChIKeyWOLRZUJPZAGMOQ-UHFFFAOYSA-N
MW630.75 g/mol
LogP8.78
Rot. Bonds2

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

5,8-bis(6-tert-butylpyrido[3,4-b]indol-9-yl)-2,3-dihydro-1,4-benzodioxine-6,7-dicarbonitrile (PubChem CID 122609864) 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)-2,3-dihydro-1,4-benzodioxine-6,7-dicarbonitrile.

Molecular Properties

Compound Name5,8-bis(6-tert-butylpyrido[3,4-b]indol-9-yl)-2,3-dihydro-1,4-benzodioxine-6,7-dicarbonitrile
PubChem CID122609864
Molecular FormulaC40H34N6O2
Molecular Weight630.75 g/mol
Exact Mass630.27
IUPAC Name5,8-bis(6-tert-butylpyrido[3,4-b]indol-9-yl)-2,3-dihydro-1,4-benzodioxine-6,7-dicarbonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1ccncc1n2-c1c(C#N)c(C#N)c(-n2c3ccc(C(C)(C)C)cc3c3ccncc32)c2c1OCCO2
InChIInChI=1S/C40H34N6O2/c1-39(2,3)23-7-9-31-27(17-23)25-11-13-43-21-33(25)45(31)35-29(19-41)30(20-42)36(38-37(35)47-15-16-48-38)46-32-10-8-24(40(4,5)6)18-28(32)26-12-14-44-22-34(26)46/h7-14,17-18,21-22H,15-16H2,1-6H3
InChIKeyWOLRZUJPZAGMOQ-UHFFFAOYSA-N
XLogP8.78
TPSA101.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.75
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5,8-bis(6-tert-butylpyrido[3,4-b]indol-9-yl)-2,3-dihydro-1,4-benzodioxine-6,7-dicarbonitrile?
The IUPAC name of 5,8-bis(6-tert-butylpyrido[3,4-b]indol-9-yl)-2,3-dihydro-1,4-benzodioxine-6,7-dicarbonitrile (CID 122609864) is 5,8-bis(6-tert-butylpyrido[3,4-b]indol-9-yl)-2,3-dihydro-1,4-benzodioxine-6,7-dicarbonitrile.
What is the SMILES notation for 5,8-bis(6-tert-butylpyrido[3,4-b]indol-9-yl)-2,3-dihydro-1,4-benzodioxine-6,7-dicarbonitrile?
The canonical SMILES for 5,8-bis(6-tert-butylpyrido[3,4-b]indol-9-yl)-2,3-dihydro-1,4-benzodioxine-6,7-dicarbonitrile is CC(C)(C)c1ccc2c(c1)c1ccncc1n2-c1c(C#N)c(C#N)c(-n2c3ccc(C(C)(C)C)cc3c3ccncc32)c2c1OCCO2.
What is the InChIKey of 5,8-bis(6-tert-butylpyrido[3,4-b]indol-9-yl)-2,3-dihydro-1,4-benzodioxine-6,7-dicarbonitrile?
The InChIKey is WOLRZUJPZAGMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34N6O2/c1-39(2,3)23-7-9-31-27(17-23)25-11-13-43-21-33(25)45(31)35-29(19-41)30(20-42)36(38-37(35)47-15-16-48-38)46-32-10-8-24(40(4,5)6)18-28(32)26-12-14-44-22-34(26)46/h7-14,17-18,21-22H,15-16H2,1-6H3.
What are the key properties of 5,8-bis(6-tert-butylpyrido[3,4-b]indol-9-yl)-2,3-dihydro-1,4-benzodioxine-6,7-dicarbonitrile?
5,8-bis(6-tert-butylpyrido[3,4-b]indol-9-yl)-2,3-dihydro-1,4-benzodioxine-6,7-dicarbonitrile has a molecular weight of 630.75 g/mol, XLogP of 8.78, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-bis(6-tert-butylpyrido[3,4-b]indol-9-yl)-2,3-dihydro-1,4-benzodioxine-6,7-dicarbonitrile is sourced from PubChem (CID 122609864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).