13-([1]benzofuro[2,3-a]carbazol-12-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-4,11-dicarbonitrile

C38H19BN4O — CID 174065050

IUPAC13-([1]benzofuro[2,3-a]carbazol-12-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-4,11-dicarbonitrile
SMILESN#Cc1ccc2c3ccc(C#N)c4c3n(c2c1)-c1ccccc1B4n1c2ccccc2c2ccc3c4ccccc4oc3c21
InChIInChI=1S/C38H19BN4O/c40-20-22-13-15-25-27-16-14-23(21-41)35-36(27)42(33(25)19-22)32-11-5-3-9-30(32)39(35)43-31-10-4-1-7-24(31)28-17-18-29-26-8-2-6-12-34(26)44-38(29)37(28)43/h1-19H
InChIKeyNEGXSXOBBSVSHZ-UHFFFAOYSA-N
MW558.41 g/mol
LogP7.50
Rot. Bonds1

About 13-([1]benzofuro[2,3-a]carbazol-12-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-4,11-dicarbonitrile

13-([1]benzofuro[2,3-a]carbazol-12-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-4,11-dicarbonitrile (PubChem CID 174065050) has the molecular formula C38H19BN4O and a molecular weight of 558.41 g/mol. Its IUPAC name is 13-([1]benzofuro[2,3-a]carbazol-12-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-4,11-dicarbonitrile.

Molecular Properties

Compound Name13-([1]benzofuro[2,3-a]carbazol-12-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-4,11-dicarbonitrile
PubChem CID174065050
Molecular FormulaC38H19BN4O
Molecular Weight558.41 g/mol
Exact Mass558.17
IUPAC Name13-([1]benzofuro[2,3-a]carbazol-12-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-4,11-dicarbonitrile
SMILESN#Cc1ccc2c3ccc(C#N)c4c3n(c2c1)-c1ccccc1B4n1c2ccccc2c2ccc3c4ccccc4oc3c21
InChIInChI=1S/C38H19BN4O/c40-20-22-13-15-25-27-16-14-23(21-41)35-36(27)42(33(25)19-22)32-11-5-3-9-30(32)39(35)43-31-10-4-1-7-24(31)28-17-18-29-26-8-2-6-12-34(26)44-38(29)37(28)43/h1-19H
InChIKeyNEGXSXOBBSVSHZ-UHFFFAOYSA-N
XLogP7.50
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.41
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 13-([1]benzofuro[2,3-a]carbazol-12-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-4,11-dicarbonitrile with MolForge

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Related Compounds

13-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-4,11-dicarbonitrile
CID 174065040
13-(1-phenylcarbazol-9-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene-4-carbonitrile
CID 174064995
13-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-11-carbonitrile
CID 168759650
5-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-3-cyanophenyl]-2-carbazol-9-ylbenzonitrile
CID 129290853
13-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-4-isocyano-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-11-carbonitrile
CID 168759319
9-(6-cyano-8-dibenzofuran-2-yldibenzofuran-4-yl)carbazole-2-carbonitrile
CID 149228973
13,24-diaza-1-boranonacyclo[15.13.2.12,6.07,12.014,31.018,23.024,32.025,30.013,33]tritriaconta-2(33),3,5,7,9,11,14(31),15,17(32),18,20,22,25(30),26,28-pentadecaene-28-carbonitrile
CID 177271807
6-[4-(1-cyanocarbazol-9-yl)-3-dibenzofuran-2-ylphenyl]-9-(2-dibenzofuran-2-ylphenyl)carbazole-2-carbonitrile
CID 167006192
22-(5-phenylindolo[3,2-c]carbazol-12-yl)-4-oxa-15-aza-22-boraheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(26),2(14),3(11),5,7,9,12,16,18,20,23(27),24-dodecaene
CID 168759740
3-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 126591179
3-([1]benzofuro[2,3-a]carbazol-12-yl)-2-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-2-cyanophenyl]benzonitrile
CID 129291177
2-([1]benzofuro[2,3-a]carbazol-12-yl)-4-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-4-isocyanophenyl]benzonitrile
CID 140794156

Frequently Asked Questions

What is the IUPAC name of 13-([1]benzofuro[2,3-a]carbazol-12-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-4,11-dicarbonitrile?
The IUPAC name of 13-([1]benzofuro[2,3-a]carbazol-12-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-4,11-dicarbonitrile (CID 174065050) is 13-([1]benzofuro[2,3-a]carbazol-12-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-4,11-dicarbonitrile.
What is the SMILES notation for 13-([1]benzofuro[2,3-a]carbazol-12-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-4,11-dicarbonitrile?
The canonical SMILES for 13-([1]benzofuro[2,3-a]carbazol-12-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-4,11-dicarbonitrile is N#Cc1ccc2c3ccc(C#N)c4c3n(c2c1)-c1ccccc1B4n1c2ccccc2c2ccc3c4ccccc4oc3c21.
What is the InChIKey of 13-([1]benzofuro[2,3-a]carbazol-12-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-4,11-dicarbonitrile?
The InChIKey is NEGXSXOBBSVSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H19BN4O/c40-20-22-13-15-25-27-16-14-23(21-41)35-36(27)42(33(25)19-22)32-11-5-3-9-30(32)39(35)43-31-10-4-1-7-24(31)28-17-18-29-26-8-2-6-12-34(26)44-38(29)37(28)43/h1-19H.
What are the key properties of 13-([1]benzofuro[2,3-a]carbazol-12-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-4,11-dicarbonitrile?
13-([1]benzofuro[2,3-a]carbazol-12-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-4,11-dicarbonitrile has a molecular weight of 558.41 g/mol, XLogP of 7.50, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-([1]benzofuro[2,3-a]carbazol-12-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-4,11-dicarbonitrile is sourced from PubChem (CID 174065050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).