2-carbazol-9-yl-3-(18-isocyano-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-6-yl)benzonitrile

C38H19N3O2 — CID 153462784

IUPAC2-carbazol-9-yl-3-(18-isocyano-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-6-yl)benzonitrile
SMILES[C-]#[N+]c1ccc2oc3cc4oc5ccc(-c6cccc(C#N)c6-n6c7ccccc7c7ccccc76)cc5c4cc3c2c1
InChIInChI=1S/C38H19N3O2/c1-40-24-14-16-35-29(18-24)31-19-30-28-17-22(13-15-34(28)42-36(30)20-37(31)43-35)25-10-6-7-23(21-39)38(25)41-32-11-4-2-8-26(32)27-9-3-5-12-33(27)41/h2-20H
InChIKeyJHSYYUPBCSGDHL-UHFFFAOYSA-N
MW549.59 g/mol
LogP10.67
Rot. Bonds2

About 2-carbazol-9-yl-3-(18-isocyano-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-6-yl)benzonitrile

2-carbazol-9-yl-3-(18-isocyano-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-6-yl)benzonitrile (PubChem CID 153462784) has the molecular formula C38H19N3O2 and a molecular weight of 549.59 g/mol. Its IUPAC name is 2-carbazol-9-yl-3-(18-isocyano-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-6-yl)benzonitrile.

Molecular Properties

Compound Name2-carbazol-9-yl-3-(18-isocyano-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-6-yl)benzonitrile
PubChem CID153462784
Molecular FormulaC38H19N3O2
Molecular Weight549.59 g/mol
Exact Mass549.15
IUPAC Name2-carbazol-9-yl-3-(18-isocyano-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-6-yl)benzonitrile
SMILES[C-]#[N+]c1ccc2oc3cc4oc5ccc(-c6cccc(C#N)c6-n6c7ccccc7c7ccccc76)cc5c4cc3c2c1
InChIInChI=1S/C38H19N3O2/c1-40-24-14-16-35-29(18-24)31-19-30-28-17-22(13-15-34(28)42-36(30)20-37(31)43-35)25-10-6-7-23(21-39)38(25)41-32-11-4-2-8-26(32)27-9-3-5-12-33(27)41/h2-20H
InChIKeyJHSYYUPBCSGDHL-UHFFFAOYSA-N
XLogP10.67
TPSA59.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.59
LogP ≤ 510.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-carbazol-9-yl-3-(18-isocyano-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-6-yl)benzonitrile with MolForge

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Related Compounds

2-carbazol-9-yl-3-[18-(3-cyanophenyl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl]benzonitrile
CID 126582478
2-([1]benzofuro[3,2-a]carbazol-12-yl)-3-[4-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile
CID 140793986
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-(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
2-carbazol-9-yl-3-[18-(4-isocyanophenyl)-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl]benzonitrile
CID 153462821
3-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)-2-(3-isocyanocarbazol-9-yl)benzonitrile;4-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)-3-(3-isocyanocarbazol-9-yl)benzonitrile;9-[2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)-3-isocyanophenyl]-3-isocyanocarbazole;9-[2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)-4-isocyanophenyl]-3-isocyanocarbazole
CID 158973456
9-[3-isocyano-2-(18-isocyano-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-6-yl)phenyl]carbazole
CID 153462869
9-[2-(3-dibenzofuran-2-ylphenyl)-6-isocyanophenyl]carbazole
CID 169076295
2-([1]benzofuro[3,2-a]carbazol-12-yl)-3-(2-carbazol-9-yl-3,5-diisocyanophenyl)benzonitrile
CID 140793907
2-[8-(3-carbazol-9-ylcarbazol-9-yl)dibenzofuran-2-yl]benzonitrile
CID 122552677
9-[2-(4-dibenzofuran-2-ylphenyl)-6-isocyanophenyl]carbazole
CID 169076323
2-[3-[9-(2-cyano-6-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]-3-isocyanobenzonitrile
CID 140720967

Frequently Asked Questions

What is the IUPAC name of 2-carbazol-9-yl-3-(18-isocyano-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-6-yl)benzonitrile?
The IUPAC name of 2-carbazol-9-yl-3-(18-isocyano-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-6-yl)benzonitrile (CID 153462784) is 2-carbazol-9-yl-3-(18-isocyano-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-6-yl)benzonitrile.
What is the SMILES notation for 2-carbazol-9-yl-3-(18-isocyano-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-6-yl)benzonitrile?
The canonical SMILES for 2-carbazol-9-yl-3-(18-isocyano-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-6-yl)benzonitrile is [C-]#[N+]c1ccc2oc3cc4oc5ccc(-c6cccc(C#N)c6-n6c7ccccc7c7ccccc76)cc5c4cc3c2c1.
What is the InChIKey of 2-carbazol-9-yl-3-(18-isocyano-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-6-yl)benzonitrile?
The InChIKey is JHSYYUPBCSGDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H19N3O2/c1-40-24-14-16-35-29(18-24)31-19-30-28-17-22(13-15-34(28)42-36(30)20-37(31)43-35)25-10-6-7-23(21-39)38(25)41-32-11-4-2-8-26(32)27-9-3-5-12-33(27)41/h2-20H.
What are the key properties of 2-carbazol-9-yl-3-(18-isocyano-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-6-yl)benzonitrile?
2-carbazol-9-yl-3-(18-isocyano-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-6-yl)benzonitrile has a molecular weight of 549.59 g/mol, XLogP of 10.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbazol-9-yl-3-(18-isocyano-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-6-yl)benzonitrile is sourced from PubChem (CID 153462784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).