6-isocyano-9-[8-(20-oxa-9,15-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-9-yl)dibenzoselenophen-2-yl]carbazole-3-carbonitrile

C43H21N5OSe — CID 140822677

IUPAC6-isocyano-9-[8-(20-oxa-9,15-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-9-yl)dibenzoselenophen-2-yl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc2[se]c3ccc(-n4c5ccccc5c5c6oc7cccnc7c6ccc54)cc3c2c1
InChIInChI=1S/C43H21N5OSe/c1-45-25-9-14-36-31(20-25)30-19-24(23-44)8-13-35(30)47(36)26-10-16-39-32(21-26)33-22-27(11-17-40(33)50-39)48-34-6-3-2-5-28(34)41-37(48)15-12-29-42-38(49-43(29)41)7-4-18-46-42/h2-22H
InChIKeyIRFITCIECZBVDV-UHFFFAOYSA-N
MW702.64 g/mol
LogP10.96
Rot. Bonds2

About 6-isocyano-9-[8-(20-oxa-9,15-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-9-yl)dibenzoselenophen-2-yl]carbazole-3-carbonitrile

6-isocyano-9-[8-(20-oxa-9,15-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-9-yl)dibenzoselenophen-2-yl]carbazole-3-carbonitrile (PubChem CID 140822677) has the molecular formula C43H21N5OSe and a molecular weight of 702.64 g/mol. Its IUPAC name is 6-isocyano-9-[8-(20-oxa-9,15-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-9-yl)dibenzoselenophen-2-yl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name6-isocyano-9-[8-(20-oxa-9,15-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-9-yl)dibenzoselenophen-2-yl]carbazole-3-carbonitrile
PubChem CID140822677
Molecular FormulaC43H21N5OSe
Molecular Weight702.64 g/mol
Exact Mass703.09
IUPAC Name6-isocyano-9-[8-(20-oxa-9,15-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-9-yl)dibenzoselenophen-2-yl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc2[se]c3ccc(-n4c5ccccc5c5c6oc7cccnc7c6ccc54)cc3c2c1
InChIInChI=1S/C43H21N5OSe/c1-45-25-9-14-36-31(20-25)30-19-24(23-44)8-13-35(30)47(36)26-10-16-39-32(21-26)33-22-27(11-17-40(33)50-39)48-34-6-3-2-5-28(34)41-37(48)15-12-29-42-38(49-43(29)41)7-4-18-46-42/h2-22H
InChIKeyIRFITCIECZBVDV-UHFFFAOYSA-N
XLogP10.96
TPSA64.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.64
LogP ≤ 510.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-isocyano-9-[8-(20-oxa-9,15-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-9-yl)dibenzoselenophen-2-yl]carbazole-3-carbonitrile with MolForge

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

Launch Full Analysis

Related Compounds

9-[5,5-dimethyl-2-(20-oxa-9,15-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-9-yl)benzo[b][1]benzosilol-8-yl]-6-isocyanocarbazole-3-carbonitrile
CID 140822786
9-[8-(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)dibenzoselenophen-2-yl]carbazole-3-carbonitrile
CID 140822892
9-[3-cyano-5-(20-oxa-9,15-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-9-yl)phenyl]carbazole-3-carbonitrile;9-[8-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)dibenzoselenophen-2-yl]carbazole-3-carbonitrile;9-[8-(20-oxa-9,15-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-9-yl)dibenzoselenophen-2-yl]carbazole-3-carbonitrile;9-[8-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)dibenzoselenophen-2-yl]carbazole-3-carbonitrile;9-[8-(20-thia-9,15-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-9-yl)dibenzoselenophen-2-yl]carbazole-3-carbonitrile
CID 161021292
9-[8-([1]benzothiolo[3,2-c]carbazol-5-yl)dibenzoselenophen-2-yl]carbazole-3-carbonitrile;9-[8-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)dibenzoselenophen-2-yl]carbazole-3-carbonitrile;5-[8-(3-isocyanocarbazol-9-yl)dibenzoselenophen-2-yl]-[1]benzofuro[3,2-c]carbazole;9-[8-(7-phenylindolo[2,3-b]carbazol-5-yl)dibenzoselenophen-2-yl]carbazole-3-carbonitrile
CID 157485397
4-([1]benzofuro[3,2-c]carbazol-5-yl)-3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyanophenyl]benzonitrile
CID 140793963
9-[8-([1]benzofuro[3,2-c]carbazol-5-yl)dibenzoselenophen-2-yl]-6-isocyanocarbazole-3-carbonitrile;9-[8-([1]benzoselenolo[3,2-c]carbazol-5-yl)dibenzofuran-2-yl]carbazole-3,6-dicarbonitrile;9-[8-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)dibenzoselenophen-2-yl]-6-isocyanocarbazole-3-carbonitrile;9-[8-(12-phenylindolo[3,2-c]carbazol-5-yl)dibenzoselenophen-2-yl]carbazole-3,6-dicarbonitrile
CID 159524852
9-[3-[2-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]phenyl]-5-isocyanophenyl]carbazole-3-carbonitrile
CID 140823056
9-[6,8-di(carbazol-9-yl)dibenzofuran-2-yl]-6-isocyanocarbazole-3-carbonitrile
CID 140850520
9-[8-(2-isocyano-[1]benzofuro[3,2-b]carbazol-11-yl)dibenzofuran-2-yl]carbazole-3-carbonitrile
CID 140822958
9-[3-[3-(20-oxa-7,9-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 139574415
7-[8-(3,6-diisocyanocarbazol-9-yl)dibenzoselenophen-2-yl]-[1]benzofuro[2,3-b]carbazole
CID 140822877
2-isocyano-5-[8-(3-isocyanocarbazol-9-yl)dibenzothiophen-2-yl]-[1]benzofuro[3,2-c]carbazole
CID 140822889

Frequently Asked Questions

What is the IUPAC name of 6-isocyano-9-[8-(20-oxa-9,15-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-9-yl)dibenzoselenophen-2-yl]carbazole-3-carbonitrile?
The IUPAC name of 6-isocyano-9-[8-(20-oxa-9,15-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-9-yl)dibenzoselenophen-2-yl]carbazole-3-carbonitrile (CID 140822677) is 6-isocyano-9-[8-(20-oxa-9,15-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-9-yl)dibenzoselenophen-2-yl]carbazole-3-carbonitrile.
What is the SMILES notation for 6-isocyano-9-[8-(20-oxa-9,15-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-9-yl)dibenzoselenophen-2-yl]carbazole-3-carbonitrile?
The canonical SMILES for 6-isocyano-9-[8-(20-oxa-9,15-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-9-yl)dibenzoselenophen-2-yl]carbazole-3-carbonitrile is [C-]#[N+]c1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc2[se]c3ccc(-n4c5ccccc5c5c6oc7cccnc7c6ccc54)cc3c2c1.
What is the InChIKey of 6-isocyano-9-[8-(20-oxa-9,15-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-9-yl)dibenzoselenophen-2-yl]carbazole-3-carbonitrile?
The InChIKey is IRFITCIECZBVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H21N5OSe/c1-45-25-9-14-36-31(20-25)30-19-24(23-44)8-13-35(30)47(36)26-10-16-39-32(21-26)33-22-27(11-17-40(33)50-39)48-34-6-3-2-5-28(34)41-37(48)15-12-29-42-38(49-43(29)41)7-4-18-46-42/h2-22H.
What are the key properties of 6-isocyano-9-[8-(20-oxa-9,15-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-9-yl)dibenzoselenophen-2-yl]carbazole-3-carbonitrile?
6-isocyano-9-[8-(20-oxa-9,15-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-9-yl)dibenzoselenophen-2-yl]carbazole-3-carbonitrile has a molecular weight of 702.64 g/mol, XLogP of 10.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isocyano-9-[8-(20-oxa-9,15-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-9-yl)dibenzoselenophen-2-yl]carbazole-3-carbonitrile is sourced from PubChem (CID 140822677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).