2,7-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-10-isocyanophenanthrene-9-carbonitrile

C52H26N4S2 — CID 176774588

IUPAC2,7-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-10-isocyanophenanthrene-9-carbonitrile
SMILES[C-]#[N+]c1c(C#N)c2cc(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)ccc2c2ccc(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)cc12
InChIInChI=1S/C52H26N4S2/c1-54-48-42-27-30(56-45-15-7-3-11-34(45)38-23-25-40-36-13-5-9-17-47(36)58-52(40)50(38)56)19-21-32(42)31-20-18-29(26-41(31)43(48)28-53)55-44-14-6-2-10-33(44)37-22-24-39-35-12-4-8-16-46(35)57-51(39)49(37)55/h2-27H
InChIKeySZZLHDMGAHKTHG-UHFFFAOYSA-N
MW770.94 g/mol
LogP15.35
Rot. Bonds2

About 2,7-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-10-isocyanophenanthrene-9-carbonitrile

2,7-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-10-isocyanophenanthrene-9-carbonitrile (PubChem CID 176774588) has the molecular formula C52H26N4S2 and a molecular weight of 770.94 g/mol. Its IUPAC name is 2,7-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-10-isocyanophenanthrene-9-carbonitrile.

Molecular Properties

Compound Name2,7-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-10-isocyanophenanthrene-9-carbonitrile
PubChem CID176774588
Molecular FormulaC52H26N4S2
Molecular Weight770.94 g/mol
Exact Mass770.16
IUPAC Name2,7-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-10-isocyanophenanthrene-9-carbonitrile
SMILES[C-]#[N+]c1c(C#N)c2cc(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)ccc2c2ccc(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)cc12
InChIInChI=1S/C52H26N4S2/c1-54-48-42-27-30(56-45-15-7-3-11-34(45)38-23-25-40-36-13-5-9-17-47(36)58-52(40)50(38)56)19-21-32(42)31-20-18-29(26-41(31)43(48)28-53)55-44-14-6-2-10-33(44)37-22-24-39-35-12-4-8-16-46(35)57-51(39)49(37)55/h2-27H
InChIKeySZZLHDMGAHKTHG-UHFFFAOYSA-N
XLogP15.35
TPSA38.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.94
LogP ≤ 515.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2-isocyano-3,6-dimethylbenzonitrile
CID 164819836
4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-cyanophenyl]benzonitrile
CID 169287426
2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-isocyanobenzonitrile
CID 153462196
2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-isocyano-3,5-dipyridin-2-ylbenzonitrile
CID 164819630
2-(12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-3-isocyano-4,6-diphenyl-5-(9-phenyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile
CID 172519058
12-(6-carbazol-9-ylnaphthalen-2-yl)-[1]benzothiolo[2,3-a]carbazole
CID 167193290
12-(3-carbazol-9-ylphenyl)-[1]benzothiolo[2,3-a]carbazole
CID 118503017
2,4,6-tri(carbazol-9-yl)-3-isocyano-5-(2-phenanthren-9-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile
CID 166567193
4-(12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-5-isocyano-2-(3-methylcarbazol-9-yl)-3,6-diphenylbenzonitrile
CID 172519211
4-(12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-3-isocyano-2,5-diphenyl-6-[2-(2-phenylphenyl)carbazol-9-yl]benzonitrile
CID 172519005
2,4-di(carbazol-9-yl)-3-(2,3-dimethyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-6-(3-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile
CID 156680260
4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2-isocyano-3,6-dipyridin-3-ylbenzonitrile
CID 166057188

Frequently Asked Questions

What is the IUPAC name of 2,7-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-10-isocyanophenanthrene-9-carbonitrile?
The IUPAC name of 2,7-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-10-isocyanophenanthrene-9-carbonitrile (CID 176774588) is 2,7-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-10-isocyanophenanthrene-9-carbonitrile.
What is the SMILES notation for 2,7-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-10-isocyanophenanthrene-9-carbonitrile?
The canonical SMILES for 2,7-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-10-isocyanophenanthrene-9-carbonitrile is [C-]#[N+]c1c(C#N)c2cc(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)ccc2c2ccc(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)cc12.
What is the InChIKey of 2,7-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-10-isocyanophenanthrene-9-carbonitrile?
The InChIKey is SZZLHDMGAHKTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H26N4S2/c1-54-48-42-27-30(56-45-15-7-3-11-34(45)38-23-25-40-36-13-5-9-17-47(36)58-52(40)50(38)56)19-21-32(42)31-20-18-29(26-41(31)43(48)28-53)55-44-14-6-2-10-33(44)37-22-24-39-35-12-4-8-16-46(35)57-51(39)49(37)55/h2-27H.
What are the key properties of 2,7-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-10-isocyanophenanthrene-9-carbonitrile?
2,7-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-10-isocyanophenanthrene-9-carbonitrile has a molecular weight of 770.94 g/mol, XLogP of 15.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-10-isocyanophenanthrene-9-carbonitrile is sourced from PubChem (CID 176774588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).