3-[2-([1]benzofuro[2,3-b]indol-6-yl)-3-(3-cyano-5-isocyanophenyl)phenyl]-5-isocyanobenzonitrile

C36H17N5O — CID 140878308

IUPAC3-[2-([1]benzofuro[2,3-b]indol-6-yl)-3-(3-cyano-5-isocyanophenyl)phenyl]-5-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(-c2cccc(-c3cc(C#N)cc([N+]#[C-])c3)c2-n2c3ccccc3c3c4ccccc4oc32)c1
InChIInChI=1S/C36H17N5O/c1-39-26-16-22(20-37)14-24(18-26)28-10-7-11-29(25-15-23(21-38)17-27(19-25)40-2)35(28)41-32-12-5-3-8-30(32)34-31-9-4-6-13-33(31)42-36(34)41/h3-19H
InChIKeyUWLIXEHXSBSFRT-UHFFFAOYSA-N
MW535.57 g/mol
LogP9.71
Rot. Bonds3

About 3-[2-([1]benzofuro[2,3-b]indol-6-yl)-3-(3-cyano-5-isocyanophenyl)phenyl]-5-isocyanobenzonitrile

3-[2-([1]benzofuro[2,3-b]indol-6-yl)-3-(3-cyano-5-isocyanophenyl)phenyl]-5-isocyanobenzonitrile (PubChem CID 140878308) has the molecular formula C36H17N5O and a molecular weight of 535.57 g/mol. Its IUPAC name is 3-[2-([1]benzofuro[2,3-b]indol-6-yl)-3-(3-cyano-5-isocyanophenyl)phenyl]-5-isocyanobenzonitrile.

Molecular Properties

Compound Name3-[2-([1]benzofuro[2,3-b]indol-6-yl)-3-(3-cyano-5-isocyanophenyl)phenyl]-5-isocyanobenzonitrile
PubChem CID140878308
Molecular FormulaC36H17N5O
Molecular Weight535.57 g/mol
Exact Mass535.14
IUPAC Name3-[2-([1]benzofuro[2,3-b]indol-6-yl)-3-(3-cyano-5-isocyanophenyl)phenyl]-5-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(-c2cccc(-c3cc(C#N)cc([N+]#[C-])c3)c2-n2c3ccccc3c3c4ccccc4oc32)c1
InChIInChI=1S/C36H17N5O/c1-39-26-16-22(20-37)14-24(18-26)28-10-7-11-29(25-15-23(21-38)17-27(19-25)40-2)35(28)41-32-12-5-3-8-30(32)34-31-9-4-6-13-33(31)42-36(34)41/h3-19H
InChIKeyUWLIXEHXSBSFRT-UHFFFAOYSA-N
XLogP9.71
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.57
LogP ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[2-([1]benzofuro[2,3-b]indol-6-yl)-3-(3,5-dicyanophenyl)phenyl]benzene-1,3-dicarbonitrile
CID 135135944
3-(3-carbazol-9-yl-5-isocyanophenyl)-2-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzonitrile
CID 140793992
4-[4,5-bis([1]benzofuro[2,3-b]indol-6-yl)-2-(4-cyanophenyl)phenyl]benzonitrile
CID 135130976
3-[9-[4-dibenzofuran-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile
CID 169045286
9-[3-[2-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]phenyl]-5-isocyanophenyl]carbazole-3-carbonitrile
CID 140823056
2-([1]benzofuro[2,3-b]carbazol-7-yl)-3-[3-([1]benzofuro[2,3-b]carbazol-7-yl)-5-isocyanophenyl]benzonitrile
CID 140793936
3-[2-isocyano-4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-5-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzonitrile
CID 140793891
2-carbazol-9-yl-3-[3-cyano-5-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]benzonitrile
CID 129300180
3-[3-([1]benzofuro[3,2-a]carbazol-12-yl)-5-cyanophenyl]-2-carbazol-9-ylbenzonitrile
CID 129300177
3-([1]benzofuro[2,3-a]carbazol-12-yl)-5-(2-carbazol-9-yl-3,5-diisocyanophenyl)benzonitrile
CID 160530497
2-([1]benzofuro[3,2-a]carbazol-12-yl)-3-[4-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile
CID 140793986
3-[6-(3-cyano-5-isocyanophenyl)-9-[4-dibenzofuran-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile
CID 155628118

Frequently Asked Questions

What is the IUPAC name of 3-[2-([1]benzofuro[2,3-b]indol-6-yl)-3-(3-cyano-5-isocyanophenyl)phenyl]-5-isocyanobenzonitrile?
The IUPAC name of 3-[2-([1]benzofuro[2,3-b]indol-6-yl)-3-(3-cyano-5-isocyanophenyl)phenyl]-5-isocyanobenzonitrile (CID 140878308) is 3-[2-([1]benzofuro[2,3-b]indol-6-yl)-3-(3-cyano-5-isocyanophenyl)phenyl]-5-isocyanobenzonitrile.
What is the SMILES notation for 3-[2-([1]benzofuro[2,3-b]indol-6-yl)-3-(3-cyano-5-isocyanophenyl)phenyl]-5-isocyanobenzonitrile?
The canonical SMILES for 3-[2-([1]benzofuro[2,3-b]indol-6-yl)-3-(3-cyano-5-isocyanophenyl)phenyl]-5-isocyanobenzonitrile is [C-]#[N+]c1cc(C#N)cc(-c2cccc(-c3cc(C#N)cc([N+]#[C-])c3)c2-n2c3ccccc3c3c4ccccc4oc32)c1.
What is the InChIKey of 3-[2-([1]benzofuro[2,3-b]indol-6-yl)-3-(3-cyano-5-isocyanophenyl)phenyl]-5-isocyanobenzonitrile?
The InChIKey is UWLIXEHXSBSFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H17N5O/c1-39-26-16-22(20-37)14-24(18-26)28-10-7-11-29(25-15-23(21-38)17-27(19-25)40-2)35(28)41-32-12-5-3-8-30(32)34-31-9-4-6-13-33(31)42-36(34)41/h3-19H.
What are the key properties of 3-[2-([1]benzofuro[2,3-b]indol-6-yl)-3-(3-cyano-5-isocyanophenyl)phenyl]-5-isocyanobenzonitrile?
3-[2-([1]benzofuro[2,3-b]indol-6-yl)-3-(3-cyano-5-isocyanophenyl)phenyl]-5-isocyanobenzonitrile has a molecular weight of 535.57 g/mol, XLogP of 9.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-([1]benzofuro[2,3-b]indol-6-yl)-3-(3-cyano-5-isocyanophenyl)phenyl]-5-isocyanobenzonitrile is sourced from PubChem (CID 140878308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).