4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2-isocyano-3,6-dimethylbenzonitrile

C46H26N4S2 — CID 164819836

IUPAC4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2-isocyano-3,6-dimethylbenzonitrile
SMILES[C-]#[N+]c1c(C)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c(C)c1C#N
InChIInChI=1S/C46H26N4S2/c1-25-35(24-47)40(48-3)26(2)42(50-37-17-9-5-13-28(37)32-21-23-34-30-15-7-11-19-39(30)52-46(34)44(32)50)41(25)49-36-16-8-4-12-27(36)31-20-22-33-29-14-6-10-18-38(29)51-45(33)43(31)49/h4-23H,1-2H3
InChIKeyYJQOIVMJKQLGOW-UHFFFAOYSA-N
MW698.88 g/mol
LogP13.66
Rot. Bonds2

About 4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2-isocyano-3,6-dimethylbenzonitrile

4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2-isocyano-3,6-dimethylbenzonitrile (PubChem CID 164819836) has the molecular formula C46H26N4S2 and a molecular weight of 698.88 g/mol. Its IUPAC name is 4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2-isocyano-3,6-dimethylbenzonitrile.

Molecular Properties

Compound Name4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2-isocyano-3,6-dimethylbenzonitrile
PubChem CID164819836
Molecular FormulaC46H26N4S2
Molecular Weight698.88 g/mol
Exact Mass698.16
IUPAC Name4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2-isocyano-3,6-dimethylbenzonitrile
SMILES[C-]#[N+]c1c(C)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c(C)c1C#N
InChIInChI=1S/C46H26N4S2/c1-25-35(24-47)40(48-3)26(2)42(50-37-17-9-5-13-28(37)32-21-23-34-30-15-7-11-19-39(30)52-46(34)44(32)50)41(25)49-36-16-8-4-12-27(36)31-20-22-33-29-14-6-10-18-38(29)51-45(33)43(31)49/h4-23H,1-2H3
InChIKeyYJQOIVMJKQLGOW-UHFFFAOYSA-N
XLogP13.66
TPSA38.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.88
LogP ≤ 513.66
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

2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-isocyano-3,5-dipyridin-2-ylbenzonitrile
CID 164819630
2,7-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-10-isocyanophenanthrene-9-carbonitrile
CID 176774588
4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2-isocyano-3,6-dipyridin-3-ylbenzonitrile
CID 166057188
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(2,3-dimethyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-2-isocyano-3,6-diphenylbenzonitrile
CID 164819650
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
2-carbazol-9-yl-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-6-(2-methylphenyl)-3-phenylbenzonitrile
CID 172518766
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
2-(3-tert-butyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-3-isocyano-5-(3-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile
CID 156680434
5-(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-(4-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-4,6-diphenylbenzonitrile
CID 172519393
3-(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-2,4-diphenyl-6-(3-phenyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile
CID 172519603
2,3,6-tris([1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-4-pyridin-3-ylbenzonitrile
CID 166057136

Frequently Asked Questions

What is the IUPAC name of 4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2-isocyano-3,6-dimethylbenzonitrile?
The IUPAC name of 4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2-isocyano-3,6-dimethylbenzonitrile (CID 164819836) is 4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2-isocyano-3,6-dimethylbenzonitrile.
What is the SMILES notation for 4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2-isocyano-3,6-dimethylbenzonitrile?
The canonical SMILES for 4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2-isocyano-3,6-dimethylbenzonitrile is [C-]#[N+]c1c(C)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c(C)c1C#N.
What is the InChIKey of 4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2-isocyano-3,6-dimethylbenzonitrile?
The InChIKey is YJQOIVMJKQLGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N4S2/c1-25-35(24-47)40(48-3)26(2)42(50-37-17-9-5-13-28(37)32-21-23-34-30-15-7-11-19-39(30)52-46(34)44(32)50)41(25)49-36-16-8-4-12-27(36)31-20-22-33-29-14-6-10-18-38(29)51-45(33)43(31)49/h4-23H,1-2H3.
What are the key properties of 4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2-isocyano-3,6-dimethylbenzonitrile?
4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2-isocyano-3,6-dimethylbenzonitrile has a molecular weight of 698.88 g/mol, XLogP of 13.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2-isocyano-3,6-dimethylbenzonitrile is sourced from PubChem (CID 164819836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).