7-isocyano-9-[8-[8-(2-isocyano-7-methylcarbazol-9-yl)dibenzothiophen-2-yl]dibenzothiophen-2-yl]carbazole-2-carbonitrile

C52H27N5S2 — CID 158431195

IUPAC7-isocyano-9-[8-[8-(2-isocyano-7-methylcarbazol-9-yl)dibenzothiophen-2-yl]dibenzothiophen-2-yl]carbazole-2-carbonitrile
SMILES[C-]#[N+]c1ccc2c3ccc(C)cc3n(-c3ccc4sc5ccc(-c6ccc7sc8ccc(-n9c%10cc(C#N)ccc%10c%10ccc([N+]#[C-])cc%109)cc8c7c6)cc5c4c3)c2c1
InChIInChI=1S/C52H27N5S2/c1-29-4-12-37-39-14-8-33(54-2)24-47(39)56(45(37)20-29)35-10-18-51-43(26-35)41-22-31(6-16-49(41)58-51)32-7-17-50-42(23-32)44-27-36(11-19-52(44)59-50)57-46-21-30(28-53)5-13-38(46)40-15-9-34(55-3)25-48(40)57/h4-27H,1H3
InChIKeyJJEUFFMQKSBRLE-UHFFFAOYSA-N
MW785.96 g/mol
LogP15.57
Rot. Bonds3

About 7-isocyano-9-[8-[8-(2-isocyano-7-methylcarbazol-9-yl)dibenzothiophen-2-yl]dibenzothiophen-2-yl]carbazole-2-carbonitrile

7-isocyano-9-[8-[8-(2-isocyano-7-methylcarbazol-9-yl)dibenzothiophen-2-yl]dibenzothiophen-2-yl]carbazole-2-carbonitrile (PubChem CID 158431195) has the molecular formula C52H27N5S2 and a molecular weight of 785.96 g/mol. Its IUPAC name is 7-isocyano-9-[8-[8-(2-isocyano-7-methylcarbazol-9-yl)dibenzothiophen-2-yl]dibenzothiophen-2-yl]carbazole-2-carbonitrile.

Molecular Properties

Compound Name7-isocyano-9-[8-[8-(2-isocyano-7-methylcarbazol-9-yl)dibenzothiophen-2-yl]dibenzothiophen-2-yl]carbazole-2-carbonitrile
PubChem CID158431195
Molecular FormulaC52H27N5S2
Molecular Weight785.96 g/mol
Exact Mass785.17
IUPAC Name7-isocyano-9-[8-[8-(2-isocyano-7-methylcarbazol-9-yl)dibenzothiophen-2-yl]dibenzothiophen-2-yl]carbazole-2-carbonitrile
SMILES[C-]#[N+]c1ccc2c3ccc(C)cc3n(-c3ccc4sc5ccc(-c6ccc7sc8ccc(-n9c%10cc(C#N)ccc%10c%10ccc([N+]#[C-])cc%109)cc8c7c6)cc5c4c3)c2c1
InChIInChI=1S/C52H27N5S2/c1-29-4-12-37-39-14-8-33(54-2)24-47(39)56(45(37)20-29)35-10-18-51-43(26-35)41-22-31(6-16-49(41)58-51)32-7-17-50-42(23-32)44-27-36(11-19-52(44)59-50)57-46-21-30(28-53)5-13-38(46)40-15-9-34(55-3)25-48(40)57/h4-27H,1H3
InChIKeyJJEUFFMQKSBRLE-UHFFFAOYSA-N
XLogP15.57
TPSA42.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.96
LogP ≤ 515.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-[8-[8-(3-methylcarbazol-9-yl)dibenzothiophen-2-yl]dibenzothiophen-2-yl]carbazole-3-carbonitrile
CID 118396704
4-[8-(3-carbazol-9-ylcarbazol-9-yl)dibenzothiophen-2-yl]benzonitrile
CID 122576052
4-[3-(8-carbazol-9-yldibenzothiophen-2-yl)carbazol-9-yl]benzonitrile
CID 122576030
9-[2-(3-isocyanocarbazol-9-yl)-8-methyldibenzothiophen-4-yl]carbazole-3-carbonitrile
CID 158890351
8-(3-isocyanocarbazol-9-yl)-4-(3-methylcarbazol-9-yl)dibenzothiophene-2-carbonitrile
CID 159477530
3-[8-(3-carbazol-9-ylcarbazol-9-yl)dibenzothiophen-2-yl]benzonitrile
CID 122576049
2-carbazol-9-yl-6-isocyano-9-triphenylen-2-ylcarbazole;3-carbazol-9-yl-6-isocyano-9-triphenylen-2-ylcarbazole;6-(9-phenylcarbazol-3-yl)-9-triphenylen-2-ylcarbazole-3-carbonitrile;7-(9-phenylcarbazol-3-yl)-9-triphenylen-2-ylcarbazole-3-carbonitrile
CID 162155580
9-[8-(2-methylcarbazol-9-yl)dibenzothiophen-4-yl]carbazole-3-carbonitrile
CID 126754484
9-[9,10-bis(4-tert-butylphenyl)-6-(3-cyano-6-isocyanocarbazol-9-yl)anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile;9-[6-(3-cyano-6-isocyanocarbazol-9-yl)-9,10-bis(4-methylphenyl)anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile
CID 158059116
9-[6-(3-isocyanocarbazol-9-yl)dibenzothiophen-2-yl]carbazole-3-carbonitrile
CID 161466628
9-[8-(3-cyano-6-isocyanocarbazol-9-yl)dibenzofuran-2-yl]-6-methylcarbazole-3-carbonitrile
CID 162022797
9-[3-[3-(9-isocyano-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140822804

Frequently Asked Questions

What is the IUPAC name of 7-isocyano-9-[8-[8-(2-isocyano-7-methylcarbazol-9-yl)dibenzothiophen-2-yl]dibenzothiophen-2-yl]carbazole-2-carbonitrile?
The IUPAC name of 7-isocyano-9-[8-[8-(2-isocyano-7-methylcarbazol-9-yl)dibenzothiophen-2-yl]dibenzothiophen-2-yl]carbazole-2-carbonitrile (CID 158431195) is 7-isocyano-9-[8-[8-(2-isocyano-7-methylcarbazol-9-yl)dibenzothiophen-2-yl]dibenzothiophen-2-yl]carbazole-2-carbonitrile.
What is the SMILES notation for 7-isocyano-9-[8-[8-(2-isocyano-7-methylcarbazol-9-yl)dibenzothiophen-2-yl]dibenzothiophen-2-yl]carbazole-2-carbonitrile?
The canonical SMILES for 7-isocyano-9-[8-[8-(2-isocyano-7-methylcarbazol-9-yl)dibenzothiophen-2-yl]dibenzothiophen-2-yl]carbazole-2-carbonitrile is [C-]#[N+]c1ccc2c3ccc(C)cc3n(-c3ccc4sc5ccc(-c6ccc7sc8ccc(-n9c%10cc(C#N)ccc%10c%10ccc([N+]#[C-])cc%109)cc8c7c6)cc5c4c3)c2c1.
What is the InChIKey of 7-isocyano-9-[8-[8-(2-isocyano-7-methylcarbazol-9-yl)dibenzothiophen-2-yl]dibenzothiophen-2-yl]carbazole-2-carbonitrile?
The InChIKey is JJEUFFMQKSBRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H27N5S2/c1-29-4-12-37-39-14-8-33(54-2)24-47(39)56(45(37)20-29)35-10-18-51-43(26-35)41-22-31(6-16-49(41)58-51)32-7-17-50-42(23-32)44-27-36(11-19-52(44)59-50)57-46-21-30(28-53)5-13-38(46)40-15-9-34(55-3)25-48(40)57/h4-27H,1H3.
What are the key properties of 7-isocyano-9-[8-[8-(2-isocyano-7-methylcarbazol-9-yl)dibenzothiophen-2-yl]dibenzothiophen-2-yl]carbazole-2-carbonitrile?
7-isocyano-9-[8-[8-(2-isocyano-7-methylcarbazol-9-yl)dibenzothiophen-2-yl]dibenzothiophen-2-yl]carbazole-2-carbonitrile has a molecular weight of 785.96 g/mol, XLogP of 15.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-isocyano-9-[8-[8-(2-isocyano-7-methylcarbazol-9-yl)dibenzothiophen-2-yl]dibenzothiophen-2-yl]carbazole-2-carbonitrile is sourced from PubChem (CID 158431195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).