6-dibenzothiophen-2-yl-2-isocyano-9-methylcarbazole;6-dibenzothiophen-4-yl-2-isocyano-9-methylcarbazole;3-(9,9-dimethylfluoren-2-yl)-6-isocyano-9-methylcarbazole

C81H54N6S2 — CID 158348500

IUPAC6-dibenzothiophen-2-yl-2-isocyano-9-methylcarbazole;6-dibenzothiophen-4-yl-2-isocyano-9-methylcarbazole;3-(9,9-dimethylfluoren-2-yl)-6-isocyano-9-methylcarbazole
SMILES[C-]#[N+]c1ccc2c(c1)c1cc(-c3ccc4c(c3)C(C)(C)c3ccccc3-4)ccc1n2C.[C-]#[N+]c1ccc2c3cc(-c4ccc5sc6ccccc6c5c4)ccc3n(C)c2c1.[C-]#[N+]c1ccc2c3cc(-c4cccc5c4sc4ccccc45)ccc3n(C)c2c1
InChIInChI=1S/C29H22N2.2C26H16N2S/c1-29(2)25-8-6-5-7-21(25)22-12-9-19(16-26(22)29)18-10-13-27-23(15-18)24-17-20(30-3)11-14-28(24)31(27)4;1-27-17-11-12-19-22-14-16(10-13-23(22)28(2)24(19)15-17)18-7-5-8-21-20-6-3-4-9-25(20)29-26(18)21;1-27-18-9-10-19-21-13-16(7-11-23(21)28(2)24(19)15-18)17-8-12-26-22(14-17)20-5-3-4-6-25(20)29-26/h5-17H,1-2,4H3;2*3-15H,2H3
InChIKeyGSAIWKOBVKYNRO-UHFFFAOYSA-N
MW1175.50 g/mol
LogP23.69
Rot. Bonds3

About 6-dibenzothiophen-2-yl-2-isocyano-9-methylcarbazole;6-dibenzothiophen-4-yl-2-isocyano-9-methylcarbazole;3-(9,9-dimethylfluoren-2-yl)-6-isocyano-9-methylcarbazole

6-dibenzothiophen-2-yl-2-isocyano-9-methylcarbazole;6-dibenzothiophen-4-yl-2-isocyano-9-methylcarbazole;3-(9,9-dimethylfluoren-2-yl)-6-isocyano-9-methylcarbazole (PubChem CID 158348500) has the molecular formula C81H54N6S2 and a molecular weight of 1175.50 g/mol. Its IUPAC name is 6-dibenzothiophen-2-yl-2-isocyano-9-methylcarbazole;6-dibenzothiophen-4-yl-2-isocyano-9-methylcarbazole;3-(9,9-dimethylfluoren-2-yl)-6-isocyano-9-methylcarbazole.

Molecular Properties

Compound Name6-dibenzothiophen-2-yl-2-isocyano-9-methylcarbazole;6-dibenzothiophen-4-yl-2-isocyano-9-methylcarbazole;3-(9,9-dimethylfluoren-2-yl)-6-isocyano-9-methylcarbazole
PubChem CID158348500
Molecular FormulaC81H54N6S2
Molecular Weight1175.50 g/mol
Exact Mass1174.39
IUPAC Name6-dibenzothiophen-2-yl-2-isocyano-9-methylcarbazole;6-dibenzothiophen-4-yl-2-isocyano-9-methylcarbazole;3-(9,9-dimethylfluoren-2-yl)-6-isocyano-9-methylcarbazole
SMILES[C-]#[N+]c1ccc2c(c1)c1cc(-c3ccc4c(c3)C(C)(C)c3ccccc3-4)ccc1n2C.[C-]#[N+]c1ccc2c3cc(-c4ccc5sc6ccccc6c5c4)ccc3n(C)c2c1.[C-]#[N+]c1ccc2c3cc(-c4cccc5c4sc4ccccc45)ccc3n(C)c2c1
InChIInChI=1S/C29H22N2.2C26H16N2S/c1-29(2)25-8-6-5-7-21(25)22-12-9-19(16-26(22)29)18-10-13-27-23(15-18)24-17-20(30-3)11-14-28(24)31(27)4;1-27-17-11-12-19-22-14-16(10-13-23(22)28(2)24(19)15-17)18-7-5-8-21-20-6-3-4-9-25(20)29-26(18)21;1-27-18-9-10-19-21-13-16(7-11-23(21)28(2)24(19)15-18)17-8-12-26-22(14-17)20-5-3-4-6-25(20)29-26/h5-17H,1-2,4H3;2*3-15H,2H3
InChIKeyGSAIWKOBVKYNRO-UHFFFAOYSA-N
XLogP23.69
TPSA27.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001175.50
LogP ≤ 523.69
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

3-dibenzothiophen-4-yl-6-isocyano-9-methylcarbazole
CID 123287178
4-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 59758491
2-dibenzofuran-3-yl-9-methylcarbazole;3-dibenzofuran-2-yl-9-methylcarbazole;2-dibenzothiophen-3-yl-9-methylcarbazole;3-dibenzothiophen-2-yl-9-methylcarbazole;2-(9,9-dimethylfluoren-2-yl)-9-methylcarbazole;3-(9,9-dimethylfluoren-3-yl)-9-methylcarbazole
CID 157082395
3-(9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 134387503
4-(3-dibenzothiophen-2-ylphenyl)-6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylpyrimidine;4-(3-dibenzothiophen-4-ylphenyl)-6-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 157448144
3-[3,10-bis(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-9-methylcarbazole
CID 59195703
4-[10-(9,9-dimethylfluoren-2-yl)-3-naphthalen-1-ylanthracen-9-yl]dibenzothiophene
CID 59196128
2-(3-dibenzothiophen-4-ylphenyl)-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole
CID 118013996
2-[9-[4-(9,9-dimethylfluoren-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-9-phenylcarbazole
CID 130264768
2-(9,9-dimethylfluoren-2-yl)triphenylene;2-[3-(3,5-diphenylphenyl)phenyl]triphenylene;2-(3,5-diphenylphenyl)triphenylene;2-[3-(3-phenylphenyl)phenyl]triphenylene;2-(3-phenylphenyl)triphenylene;9-triphenylen-2-ylcarbazole;2-triphenylen-2-yldibenzofuran;4-triphenylen-2-yldibenzofuran;2-triphenylen-2-yldibenzothiophene;4-triphenylen-2-yldibenzothiophene
CID 158307851
10-dibenzofuran-2-yl-7,7-dimethylfluoreno[4,3-b][1]benzofuran;10-dibenzothiophen-2-yl-7,7-dimethylfluoreno[4,3-b][1]benzofuran;10-dibenzothiophen-4-yl-7,7-dimethylfluoreno[4,3-b][1]benzothiole;4-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-10-yl)dibenzofuran;10-(9,9-dimethylfluoren-2-yl)-7,7-dimethylfluoreno[4,3-b][1]benzothiole
CID 159241680
2-(7-dibenzothiophen-4-yltriphenylen-2-yl)dibenzothiophene
CID 155401257

Frequently Asked Questions

What is the IUPAC name of 6-dibenzothiophen-2-yl-2-isocyano-9-methylcarbazole;6-dibenzothiophen-4-yl-2-isocyano-9-methylcarbazole;3-(9,9-dimethylfluoren-2-yl)-6-isocyano-9-methylcarbazole?
The IUPAC name of 6-dibenzothiophen-2-yl-2-isocyano-9-methylcarbazole;6-dibenzothiophen-4-yl-2-isocyano-9-methylcarbazole;3-(9,9-dimethylfluoren-2-yl)-6-isocyano-9-methylcarbazole (CID 158348500) is 6-dibenzothiophen-2-yl-2-isocyano-9-methylcarbazole;6-dibenzothiophen-4-yl-2-isocyano-9-methylcarbazole;3-(9,9-dimethylfluoren-2-yl)-6-isocyano-9-methylcarbazole.
What is the SMILES notation for 6-dibenzothiophen-2-yl-2-isocyano-9-methylcarbazole;6-dibenzothiophen-4-yl-2-isocyano-9-methylcarbazole;3-(9,9-dimethylfluoren-2-yl)-6-isocyano-9-methylcarbazole?
The canonical SMILES for 6-dibenzothiophen-2-yl-2-isocyano-9-methylcarbazole;6-dibenzothiophen-4-yl-2-isocyano-9-methylcarbazole;3-(9,9-dimethylfluoren-2-yl)-6-isocyano-9-methylcarbazole is [C-]#[N+]c1ccc2c(c1)c1cc(-c3ccc4c(c3)C(C)(C)c3ccccc3-4)ccc1n2C.[C-]#[N+]c1ccc2c3cc(-c4ccc5sc6ccccc6c5c4)ccc3n(C)c2c1.[C-]#[N+]c1ccc2c3cc(-c4cccc5c4sc4ccccc45)ccc3n(C)c2c1.
What is the InChIKey of 6-dibenzothiophen-2-yl-2-isocyano-9-methylcarbazole;6-dibenzothiophen-4-yl-2-isocyano-9-methylcarbazole;3-(9,9-dimethylfluoren-2-yl)-6-isocyano-9-methylcarbazole?
The InChIKey is GSAIWKOBVKYNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N2.2C26H16N2S/c1-29(2)25-8-6-5-7-21(25)22-12-9-19(16-26(22)29)18-10-13-27-23(15-18)24-17-20(30-3)11-14-28(24)31(27)4;1-27-17-11-12-19-22-14-16(10-13-23(22)28(2)24(19)15-17)18-7-5-8-21-20-6-3-4-9-25(20)29-26(18)21;1-27-18-9-10-19-21-13-16(7-11-23(21)28(2)24(19)15-18)17-8-12-26-22(14-17)20-5-3-4-6-25(20)29-26/h5-17H,1-2,4H3;2*3-15H,2H3.
What are the key properties of 6-dibenzothiophen-2-yl-2-isocyano-9-methylcarbazole;6-dibenzothiophen-4-yl-2-isocyano-9-methylcarbazole;3-(9,9-dimethylfluoren-2-yl)-6-isocyano-9-methylcarbazole?
6-dibenzothiophen-2-yl-2-isocyano-9-methylcarbazole;6-dibenzothiophen-4-yl-2-isocyano-9-methylcarbazole;3-(9,9-dimethylfluoren-2-yl)-6-isocyano-9-methylcarbazole has a molecular weight of 1175.50 g/mol, XLogP of 23.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-dibenzothiophen-2-yl-2-isocyano-9-methylcarbazole;6-dibenzothiophen-4-yl-2-isocyano-9-methylcarbazole;3-(9,9-dimethylfluoren-2-yl)-6-isocyano-9-methylcarbazole is sourced from PubChem (CID 158348500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).