9-[8-([1]benzofuro[3,2-c]carbazol-5-yl)dibenzothiophen-2-yl]-6-isocyanocarbazole-3-carbonitrile;9-[8-([1]benzothiolo[3,2-c]carbazol-5-yl)dibenzothiophen-2-yl]carbazole-3,6-dicarbonitrile;9-[8-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)dibenzofuran-2-yl]carbazole-3,6-dicarbonitrile;9-[8-(7-phenylindolo[2,3-b]carbazol-5-yl)dibenzofuran-2-yl]carbazole-3,6-dicarbonitrile

C185H99N17O3S3 — CID 158260118

IUPAC9-[8-([1]benzofuro[3,2-c]carbazol-5-yl)dibenzothiophen-2-yl]-6-isocyanocarbazole-3-carbonitrile;9-[8-([1]benzothiolo[3,2-c]carbazol-5-yl)dibenzothiophen-2-yl]carbazole-3,6-dicarbonitrile;9-[8-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)dibenzofuran-2-yl]carbazole-3,6-dicarbonitrile;9-[8-(7-phenylindolo[2,3-b]carbazol-5-yl)dibenzofuran-2-yl]carbazole-3,6-dicarbonitrile
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4ccc5oc6ccc(-n7c8ccc(C#N)cc8c8cc(C#N)ccc87)cc6c5c4)c3cc21.N#Cc1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc2oc3ccc(-n4c5ccccc5c5cc6c7ccccc7n(-c7ccccc7)c6cc54)cc3c2c1.N#Cc1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc2sc3ccc(-n4c5ccccc5c5c6sc7ccccc7c6ccc54)cc3c2c1.[C-]#[N+]c1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc2sc3ccc(-n4c5ccccc5c5c6oc7ccccc7c6ccc54)cc3c2c1
InChIInChI=1S/C50H27N5O.C47H28N4O.C44H22N4OS.C44H22N4S2/c51-28-30-14-18-45-37(22-30)38-23-31(29-52)15-19-46(38)54(45)33-16-20-49-41(24-33)42-25-34(17-21-50(42)56-49)55-44-13-7-5-11-36(44)40-26-39-35-10-4-6-12-43(35)53(47(39)27-48(40)55)32-8-2-1-3-9-32;1-47(2)39-9-5-3-7-31(39)33-23-36-32-8-4-6-10-41(32)51(44(36)24-40(33)47)30-14-18-46-38(22-30)37-21-29(13-17-45(37)52-46)50-42-15-11-27(25-48)19-34(42)35-20-28(26-49)12-16-43(35)50;1-46-26-11-16-38-33(21-26)32-20-25(24-45)10-15-37(32)47(38)27-12-18-41-34(22-27)35-23-28(13-19-42(35)50-41)48-36-8-4-2-7-31(36)43-39(48)17-14-30-29-6-3-5-9-40(29)49-44(30)43;45-23-25-9-14-37-32(19-25)33-20-26(24-46)10-15-38(33)47(37)27-11-17-41-34(21-27)35-22-28(12-18-42(35)49-41)48-36-7-3-1-6-31(36)43-39(48)16-13-30-29-5-2-4-8-40(29)50-44(30)43/h1-27H;3-24H,1-2H3;2-23H;1-22H
InChIKeyGHTVJBVLBSITPR-UHFFFAOYSA-N
MW2704.14 g/mol
LogP49.38
Rot. Bonds9

About 9-[8-([1]benzofuro[3,2-c]carbazol-5-yl)dibenzothiophen-2-yl]-6-isocyanocarbazole-3-carbonitrile;9-[8-([1]benzothiolo[3,2-c]carbazol-5-yl)dibenzothiophen-2-yl]carbazole-3,6-dicarbonitrile;9-[8-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)dibenzofuran-2-yl]carbazole-3,6-dicarbonitrile;9-[8-(7-phenylindolo[2,3-b]carbazol-5-yl)dibenzofuran-2-yl]carbazole-3,6-dicarbonitrile

9-[8-([1]benzofuro[3,2-c]carbazol-5-yl)dibenzothiophen-2-yl]-6-isocyanocarbazole-3-carbonitrile;9-[8-([1]benzothiolo[3,2-c]carbazol-5-yl)dibenzothiophen-2-yl]carbazole-3,6-dicarbonitrile;9-[8-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)dibenzofuran-2-yl]carbazole-3,6-dicarbonitrile;9-[8-(7-phenylindolo[2,3-b]carbazol-5-yl)dibenzofuran-2-yl]carbazole-3,6-dicarbonitrile (PubChem CID 158260118) has the molecular formula C185H99N17O3S3 and a molecular weight of 2704.14 g/mol. Its IUPAC name is 9-[8-([1]benzofuro[3,2-c]carbazol-5-yl)dibenzothiophen-2-yl]-6-isocyanocarbazole-3-carbonitrile;9-[8-([1]benzothiolo[3,2-c]carbazol-5-yl)dibenzothiophen-2-yl]carbazole-3,6-dicarbonitrile;9-[8-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)dibenzofuran-2-yl]carbazole-3,6-dicarbonitrile;9-[8-(7-phenylindolo[2,3-b]carbazol-5-yl)dibenzofuran-2-yl]carbazole-3,6-dicarbonitrile.

Molecular Properties

Compound Name9-[8-([1]benzofuro[3,2-c]carbazol-5-yl)dibenzothiophen-2-yl]-6-isocyanocarbazole-3-carbonitrile;9-[8-([1]benzothiolo[3,2-c]carbazol-5-yl)dibenzothiophen-2-yl]carbazole-3,6-dicarbonitrile;9-[8-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)dibenzofuran-2-yl]carbazole-3,6-dicarbonitrile;9-[8-(7-phenylindolo[2,3-b]carbazol-5-yl)dibenzofuran-2-yl]carbazole-3,6-dicarbonitrile
PubChem CID158260118
Molecular FormulaC185H99N17O3S3
Molecular Weight2704.14 g/mol
Exact Mass2701.73
IUPAC Name9-[8-([1]benzofuro[3,2-c]carbazol-5-yl)dibenzothiophen-2-yl]-6-isocyanocarbazole-3-carbonitrile;9-[8-([1]benzothiolo[3,2-c]carbazol-5-yl)dibenzothiophen-2-yl]carbazole-3,6-dicarbonitrile;9-[8-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)dibenzofuran-2-yl]carbazole-3,6-dicarbonitrile;9-[8-(7-phenylindolo[2,3-b]carbazol-5-yl)dibenzofuran-2-yl]carbazole-3,6-dicarbonitrile
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4ccc5oc6ccc(-n7c8ccc(C#N)cc8c8cc(C#N)ccc87)cc6c5c4)c3cc21.N#Cc1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc2oc3ccc(-n4c5ccccc5c5cc6c7ccccc7n(-c7ccccc7)c6cc54)cc3c2c1.N#Cc1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc2sc3ccc(-n4c5ccccc5c5c6sc7ccccc7c6ccc54)cc3c2c1.[C-]#[N+]c1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc2sc3ccc(-n4c5ccccc5c5c6oc7ccccc7c6ccc54)cc3c2c1
InChIInChI=1S/C50H27N5O.C47H28N4O.C44H22N4OS.C44H22N4S2/c51-28-30-14-18-45-37(22-30)38-23-31(29-52)15-19-46(38)54(45)33-16-20-49-41(24-33)42-25-34(17-21-50(42)56-49)55-44-13-7-5-11-36(44)40-26-39-35-10-4-6-12-43(35)53(47(39)27-48(40)55)32-8-2-1-3-9-32;1-47(2)39-9-5-3-7-31(39)33-23-36-32-8-4-6-10-41(32)51(44(36)24-40(33)47)30-14-18-46-38(22-30)37-21-29(13-17-45(37)52-46)50-42-15-11-27(25-48)19-34(42)35-20-28(26-49)12-16-43(35)50;1-46-26-11-16-38-33(21-26)32-20-25(24-45)10-15-37(32)47(38)27-12-18-41-34(22-27)35-23-28(13-19-42(35)50-41)48-36-8-4-2-7-31(36)43-39(48)17-14-30-29-6-3-5-9-40(29)49-44(30)43;45-23-25-9-14-37-32(19-25)33-20-26(24-46)10-15-38(33)47(37)27-11-17-41-34(21-27)35-22-28(12-18-42(35)49-41)48-36-7-3-1-6-31(36)43-39(48)16-13-30-29-5-2-4-8-40(29)50-44(30)43/h1-27H;3-24H,1-2H3;2-23H;1-22H
InChIKeyGHTVJBVLBSITPR-UHFFFAOYSA-N
XLogP49.38
TPSA254.68 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds9
Heavy Atoms208
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002704.14
LogP ≤ 549.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 9-[8-([1]benzofuro[3,2-c]carbazol-5-yl)dibenzothiophen-2-yl]-6-isocyanocarbazole-3-carbonitrile;9-[8-([1]benzothiolo[3,2-c]carbazol-5-yl)dibenzothiophen-2-yl]carbazole-3,6-dicarbonitrile;9-[8-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)dibenzofuran-2-yl]carbazole-3,6-dicarbonitrile;9-[8-(7-phenylindolo[2,3-b]carbazol-5-yl)dibenzofuran-2-yl]carbazole-3,6-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[8-([1]benzofuro[3,2-c]carbazol-5-yl)dibenzothiophen-2-yl]-6-isocyanocarbazole-3-carbonitrile;9-[8-([1]benzothiolo[3,2-c]carbazol-5-yl)dibenzothiophen-2-yl]carbazole-3,6-dicarbonitrile;9-[8-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)dibenzofuran-2-yl]carbazole-3,6-dicarbonitrile;9-[8-(7-phenylindolo[2,3-b]carbazol-5-yl)dibenzofuran-2-yl]carbazole-3,6-dicarbonitrile?
The IUPAC name of 9-[8-([1]benzofuro[3,2-c]carbazol-5-yl)dibenzothiophen-2-yl]-6-isocyanocarbazole-3-carbonitrile;9-[8-([1]benzothiolo[3,2-c]carbazol-5-yl)dibenzothiophen-2-yl]carbazole-3,6-dicarbonitrile;9-[8-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)dibenzofuran-2-yl]carbazole-3,6-dicarbonitrile;9-[8-(7-phenylindolo[2,3-b]carbazol-5-yl)dibenzofuran-2-yl]carbazole-3,6-dicarbonitrile (CID 158260118) is 9-[8-([1]benzofuro[3,2-c]carbazol-5-yl)dibenzothiophen-2-yl]-6-isocyanocarbazole-3-carbonitrile;9-[8-([1]benzothiolo[3,2-c]carbazol-5-yl)dibenzothiophen-2-yl]carbazole-3,6-dicarbonitrile;9-[8-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)dibenzofuran-2-yl]carbazole-3,6-dicarbonitrile;9-[8-(7-phenylindolo[2,3-b]carbazol-5-yl)dibenzofuran-2-yl]carbazole-3,6-dicarbonitrile.
What is the SMILES notation for 9-[8-([1]benzofuro[3,2-c]carbazol-5-yl)dibenzothiophen-2-yl]-6-isocyanocarbazole-3-carbonitrile;9-[8-([1]benzothiolo[3,2-c]carbazol-5-yl)dibenzothiophen-2-yl]carbazole-3,6-dicarbonitrile;9-[8-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)dibenzofuran-2-yl]carbazole-3,6-dicarbonitrile;9-[8-(7-phenylindolo[2,3-b]carbazol-5-yl)dibenzofuran-2-yl]carbazole-3,6-dicarbonitrile?
The canonical SMILES for 9-[8-([1]benzofuro[3,2-c]carbazol-5-yl)dibenzothiophen-2-yl]-6-isocyanocarbazole-3-carbonitrile;9-[8-([1]benzothiolo[3,2-c]carbazol-5-yl)dibenzothiophen-2-yl]carbazole-3,6-dicarbonitrile;9-[8-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)dibenzofuran-2-yl]carbazole-3,6-dicarbonitrile;9-[8-(7-phenylindolo[2,3-b]carbazol-5-yl)dibenzofuran-2-yl]carbazole-3,6-dicarbonitrile is CC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4ccc5oc6ccc(-n7c8ccc(C#N)cc8c8cc(C#N)ccc87)cc6c5c4)c3cc21.N#Cc1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc2oc3ccc(-n4c5ccccc5c5cc6c7ccccc7n(-c7ccccc7)c6cc54)cc3c2c1.N#Cc1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc2sc3ccc(-n4c5ccccc5c5c6sc7ccccc7c6ccc54)cc3c2c1.[C-]#[N+]c1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc2sc3ccc(-n4c5ccccc5c5c6oc7ccccc7c6ccc54)cc3c2c1.
What is the InChIKey of 9-[8-([1]benzofuro[3,2-c]carbazol-5-yl)dibenzothiophen-2-yl]-6-isocyanocarbazole-3-carbonitrile;9-[8-([1]benzothiolo[3,2-c]carbazol-5-yl)dibenzothiophen-2-yl]carbazole-3,6-dicarbonitrile;9-[8-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)dibenzofuran-2-yl]carbazole-3,6-dicarbonitrile;9-[8-(7-phenylindolo[2,3-b]carbazol-5-yl)dibenzofuran-2-yl]carbazole-3,6-dicarbonitrile?
The InChIKey is GHTVJBVLBSITPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H27N5O.C47H28N4O.C44H22N4OS.C44H22N4S2/c51-28-30-14-18-45-37(22-30)38-23-31(29-52)15-19-46(38)54(45)33-16-20-49-41(24-33)42-25-34(17-21-50(42)56-49)55-44-13-7-5-11-36(44)40-26-39-35-10-4-6-12-43(35)53(47(39)27-48(40)55)32-8-2-1-3-9-32;1-47(2)39-9-5-3-7-31(39)33-23-36-32-8-4-6-10-41(32)51(44(36)24-40(33)47)30-14-18-46-38(22-30)37-21-29(13-17-45(37)52-46)50-42-15-11-27(25-48)19-34(42)35-20-28(26-49)12-16-43(35)50;1-46-26-11-16-38-33(21-26)32-20-25(24-45)10-15-37(32)47(38)27-12-18-41-34(22-27)35-23-28(13-19-42(35)50-41)48-36-8-4-2-7-31(36)43-39(48)17-14-30-29-6-3-5-9-40(29)49-44(30)43;45-23-25-9-14-37-32(19-25)33-20-26(24-46)10-15-38(33)47(37)27-11-17-41-34(21-27)35-22-28(12-18-42(35)49-41)48-36-7-3-1-6-31(36)43-39(48)16-13-30-29-5-2-4-8-40(29)50-44(30)43/h1-27H;3-24H,1-2H3;2-23H;1-22H.
What are the key properties of 9-[8-([1]benzofuro[3,2-c]carbazol-5-yl)dibenzothiophen-2-yl]-6-isocyanocarbazole-3-carbonitrile;9-[8-([1]benzothiolo[3,2-c]carbazol-5-yl)dibenzothiophen-2-yl]carbazole-3,6-dicarbonitrile;9-[8-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)dibenzofuran-2-yl]carbazole-3,6-dicarbonitrile;9-[8-(7-phenylindolo[2,3-b]carbazol-5-yl)dibenzofuran-2-yl]carbazole-3,6-dicarbonitrile?
9-[8-([1]benzofuro[3,2-c]carbazol-5-yl)dibenzothiophen-2-yl]-6-isocyanocarbazole-3-carbonitrile;9-[8-([1]benzothiolo[3,2-c]carbazol-5-yl)dibenzothiophen-2-yl]carbazole-3,6-dicarbonitrile;9-[8-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)dibenzofuran-2-yl]carbazole-3,6-dicarbonitrile;9-[8-(7-phenylindolo[2,3-b]carbazol-5-yl)dibenzofuran-2-yl]carbazole-3,6-dicarbonitrile has a molecular weight of 2704.14 g/mol, XLogP of 49.38, 9 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[8-([1]benzofuro[3,2-c]carbazol-5-yl)dibenzothiophen-2-yl]-6-isocyanocarbazole-3-carbonitrile;9-[8-([1]benzothiolo[3,2-c]carbazol-5-yl)dibenzothiophen-2-yl]carbazole-3,6-dicarbonitrile;9-[8-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)dibenzofuran-2-yl]carbazole-3,6-dicarbonitrile;9-[8-(7-phenylindolo[2,3-b]carbazol-5-yl)dibenzofuran-2-yl]carbazole-3,6-dicarbonitrile is sourced from PubChem (CID 158260118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).