3-[2,4-bis([1]benzofuro[2,3-a]carbazol-12-yl)-3-isocyanophenyl]-5-methylbenzonitrile;2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;3-[2,4-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3-isocyanophenyl]-5-methylbenzonitrile;2,6-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-3-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile

C204H106F6N16O4S4 — CID 161117298

IUPAC3-[2,4-bis([1]benzofuro[2,3-a]carbazol-12-yl)-3-isocyanophenyl]-5-methylbenzonitrile;2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;3-[2,4-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3-isocyanophenyl]-5-methylbenzonitrile;2,6-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-3-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile
SMILES[C-]#[N+]c1c(-n2c3ccccc3c3ccc4c5ccccc5oc4c32)ccc(-c2cc(C)cc(C#N)c2)c1-n1c2ccccc2c2ccc3c4ccccc4oc3c21.[C-]#[N+]c1c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)ccc(-c2cc(C)cc(C#N)c2)c1-n1c2ccccc2c2ccc3c4ccccc4sc3c21.[C-]#[N+]c1cc(-c2ccc(-n3c4ccccc4c4ccc5oc6ccccc6c5c43)c(C#N)c2-n2c3ccccc3c3ccc4oc5ccccc5c4c32)cc(C(F)(F)F)c1.[C-]#[N+]c1cc(-c2ccc(-n3c4ccccc4c4ccc5sc6ccccc6c5c43)c(C#N)c2-n2c3ccccc3c3ccc4sc5ccccc5c4c32)cc(C(F)(F)F)c1
InChIInChI=1S/C51H25F3N4O2.C51H25F3N4S2.C51H28N4O2.C51H28N4S2/c2*1-56-30-25-28(24-29(26-30)51(52,53)54)31-18-21-41(57-39-14-6-2-10-32(39)34-19-22-44-46(49(34)57)36-12-4-8-16-42(36)59-44)38(27-55)48(31)58-40-15-7-3-11-33(40)35-20-23-45-47(50(35)58)37-13-5-9-17-43(37)60-45;2*1-29-25-30(28-52)27-31(26-29)32-23-24-43(54-41-15-7-3-11-33(41)37-19-21-39-35-13-5-9-17-44(35)56-50(39)48(37)54)46(53-2)47(32)55-42-16-8-4-12-34(42)38-20-22-40-36-14-6-10-18-45(36)57-51(40)49(38)55/h2*2-26H;2*3-27H,1H3
InChIKeyUKMGCYNRGJAJBV-UHFFFAOYSA-N
MW3087.46 g/mol
LogP59.60
Rot. Bonds12

About 3-[2,4-bis([1]benzofuro[2,3-a]carbazol-12-yl)-3-isocyanophenyl]-5-methylbenzonitrile;2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;3-[2,4-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3-isocyanophenyl]-5-methylbenzonitrile;2,6-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-3-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile

3-[2,4-bis([1]benzofuro[2,3-a]carbazol-12-yl)-3-isocyanophenyl]-5-methylbenzonitrile;2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;3-[2,4-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3-isocyanophenyl]-5-methylbenzonitrile;2,6-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-3-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 161117298) has the molecular formula C204H106F6N16O4S4 and a molecular weight of 3087.46 g/mol. Its IUPAC name is 3-[2,4-bis([1]benzofuro[2,3-a]carbazol-12-yl)-3-isocyanophenyl]-5-methylbenzonitrile;2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;3-[2,4-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3-isocyanophenyl]-5-methylbenzonitrile;2,6-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-3-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-[2,4-bis([1]benzofuro[2,3-a]carbazol-12-yl)-3-isocyanophenyl]-5-methylbenzonitrile;2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;3-[2,4-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3-isocyanophenyl]-5-methylbenzonitrile;2,6-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-3-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile
PubChem CID161117298
Molecular FormulaC204H106F6N16O4S4
Molecular Weight3087.46 g/mol
Exact Mass3084.74
IUPAC Name3-[2,4-bis([1]benzofuro[2,3-a]carbazol-12-yl)-3-isocyanophenyl]-5-methylbenzonitrile;2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;3-[2,4-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3-isocyanophenyl]-5-methylbenzonitrile;2,6-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-3-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile
SMILES[C-]#[N+]c1c(-n2c3ccccc3c3ccc4c5ccccc5oc4c32)ccc(-c2cc(C)cc(C#N)c2)c1-n1c2ccccc2c2ccc3c4ccccc4oc3c21.[C-]#[N+]c1c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)ccc(-c2cc(C)cc(C#N)c2)c1-n1c2ccccc2c2ccc3c4ccccc4sc3c21.[C-]#[N+]c1cc(-c2ccc(-n3c4ccccc4c4ccc5oc6ccccc6c5c43)c(C#N)c2-n2c3ccccc3c3ccc4oc5ccccc5c4c32)cc(C(F)(F)F)c1.[C-]#[N+]c1cc(-c2ccc(-n3c4ccccc4c4ccc5sc6ccccc6c5c43)c(C#N)c2-n2c3ccccc3c3ccc4sc5ccccc5c4c32)cc(C(F)(F)F)c1
InChIInChI=1S/C51H25F3N4O2.C51H25F3N4S2.C51H28N4O2.C51H28N4S2/c2*1-56-30-25-28(24-29(26-30)51(52,53)54)31-18-21-41(57-39-14-6-2-10-32(39)34-19-22-44-46(49(34)57)36-12-4-8-16-42(36)59-44)38(27-55)48(31)58-40-15-7-3-11-33(40)35-20-23-45-47(50(35)58)37-13-5-9-17-43(37)60-45;2*1-29-25-30(28-52)27-31(26-29)32-23-24-43(54-41-15-7-3-11-33(41)37-19-21-39-35-13-5-9-17-44(35)56-50(39)48(37)54)46(53-2)47(32)55-42-16-8-4-12-34(42)38-20-22-40-36-14-6-10-18-45(36)57-51(40)49(38)55/h2*2-26H;2*3-27H,1H3
InChIKeyUKMGCYNRGJAJBV-UHFFFAOYSA-N
XLogP59.60
TPSA204.60 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms234
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003087.46
LogP ≤ 559.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 3-[2,4-bis([1]benzofuro[2,3-a]carbazol-12-yl)-3-isocyanophenyl]-5-methylbenzonitrile;2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;3-[2,4-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3-isocyanophenyl]-5-methylbenzonitrile;2,6-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-3-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile with MolForge

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Related Compounds

4-([1]Benzofuro[3,2-c]carbazol-5-yl)-3-[2-[3-[5-[2-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-cyanophenyl]-4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[2,3-g]carbazol-3-yl]-[1]benzofuro[3,2-c]carbazol-5-yl]-5-[3,5-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 138499590
3-([1]Benzofuro[3,2-a]carbazol-12-yl)-5-[3-[12-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-2-[2,6-bis(trifluoromethyl)phenyl]-5-cyanophenyl]-[1]benzofuro[2,3-a]carbazol-2-yl]-[1]benzofuro[3,2-a]carbazol-12-yl]-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile
CID 146520021
4-([1]Benzofuro[3,2-c]carbazol-5-yl)-3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]benzonitrile;4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]benzonitrile;4-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-3-[2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]benzonitrile;9-[3-isocyano-2-[2-(3-methylcarbazol-9-yl)-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]phenyl]-3-methylcarbazole;3-[5-[3-methyl-5-(trifluoromethyl)phenyl]-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-4-(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile;3-[5-[3-methyl-5-(trifluoromethyl)phenyl]-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-4-(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile
CID 157265144
2-([1]Benzofuro[2,3-a]carbazol-12-yl)-3,5,6-tri(carbazol-9-yl)benzene-1,4-dicarbonitrile;2,3,5-tri(carbazol-9-yl)-6-(2-pyridin-2-yl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile;2,3,5-tri(carbazol-9-yl)-6-[2-(trifluoromethyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,4-dicarbonitrile
CID 157627472
12-[3-([1]Benzofuro[2,3-a]carbazol-12-yl)-2-(3,5-difluorophenyl)-5-(trifluoromethyl)phenyl]-[1]benzofuro[2,3-a]carbazole;12-[3-([1]benzofuro[3,2-a]carbazol-12-yl)-2-(3,5-difluorophenyl)-5-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-a]carbazole;12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-2-(3,5-difluorophenyl)-5-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-a]carbazole;9-[2-(2,6-difluorophenyl)-3-(2-methylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]-2-methylcarbazole;9-[2-(2,6-difluorophenyl)-3-(3-methylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]-3-methylcarbazole
CID 157918201
12-[3-([1]Benzofuro[2,3-a]carbazol-12-yl)-4-(2,6-difluorophenyl)-2-methylphenyl]-[1]benzofuro[2,3-a]carbazole;12-[3-([1]benzofuro[3,2-a]carbazol-12-yl)-4-(2,6-difluorophenyl)-2-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-a]carbazole;12-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-(2,6-difluorophenyl)-2-methylphenyl]-[1]benzothiolo[2,3-a]carbazole;12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-(2,6-difluorophenyl)-2-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 158304035
2,6-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile;2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile;2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile;4-[2-cyano-4-(trifluoromethyl)phenyl]-2,6-bis(12H-indeno[2,1-a]carbazol-11-yl)benzonitrile;4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-bis(12H-indeno[2,1-a]carbazol-11-yl)benzonitrile;4-[2-cyano-4-(trifluoromethyl)phenyl]-2,6-bis(11H-indolo[2,3-a]carbazol-12-yl)benzonitrile
CID 158465957
3-([1]Benzofuro[3,2-c]carbazol-5-yl)-4-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[3,5-bis(trifluoromethyl)phenyl]phenyl]benzonitrile;3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-[3,5-bis(trifluoromethyl)phenyl]phenyl]benzonitrile;4-[5-[3,5-bis(trifluoromethyl)phenyl]-2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]-3-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)benzonitrile;5-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[4-isocyano-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]phenyl]-7-phenylindolo[2,3-b]carbazole;4-[5-[3,5-bis(trifluoromethyl)phenyl]-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-3-(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile;4-(3-methylcarbazol-9-yl)-3-[2-(3-methylcarbazol-9-yl)-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 158511309
3-[2,6-Bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-(trifluoromethyl)phenyl]benzonitrile;3-[2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-(trifluoromethyl)phenyl]benzonitrile;3-[2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-(trifluoromethyl)phenyl]benzonitrile;3-[2,6-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-(trifluoromethyl)phenyl]benzonitrile;3-[2,6-bis(11-methylindolo[2,3-a]carbazol-12-yl)-4-(trifluoromethyl)phenyl]benzonitrile;3-[2,6-bis(5-methylindolo[3,2-c]carbazol-12-yl)-4-(trifluoromethyl)phenyl]benzonitrile;3-[2,6-bis(11-phenylindolo[2,3-a]carbazol-12-yl)-4-(trifluoromethyl)phenyl]benzonitrile;3-[2,6-bis(5-phenylindolo[3,2-c]carbazol-12-yl)-4-(trifluoromethyl)phenyl]benzonitrile
CID 158582371
12-[3-([1]Benzofuro[2,3-a]carbazol-12-yl)-5-(3,5-difluorophenyl)-2-(trifluoromethyl)phenyl]-[1]benzofuro[2,3-a]carbazole;12-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-(3,5-difluorophenyl)-2-(trifluoromethyl)phenyl]-[1]benzothiolo[2,3-a]carbazole;12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(3,5-difluorophenyl)-2-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-a]carbazole;9-[3-[3,6-bis(2-phenyl-3-pyridinyl)carbazol-9-yl]-5-(3,5-difluorophenyl)-2-(trifluoromethyl)phenyl]-3,6-bis(2-phenyl-3-pyridinyl)carbazole;12-[5-(3,5-difluorophenyl)-3-(11-phenylindolo[2,3-a]carbazol-12-yl)-2-(trifluoromethyl)phenyl]-11-phenylindolo[2,3-a]carbazole;12-[5-(3,5-difluorophenyl)-3-(5-phenylindolo[3,2-c]carbazol-12-yl)-2-(trifluoromethyl)phenyl]-5-phenylindolo[3,2-c]carbazole
CID 158679397
5-[2-[2-([1]Benzofuro[3,2-c]carbazol-5-yl)-4-isocyanophenyl]-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[3,2-c]carbazole;5-[2-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-isocyanophenyl]-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole;4-[5-[2,6-bis(trifluoromethyl)phenyl]-2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]-3-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)benzonitrile;5-[5-isocyano-2-[5-[2-methyl-6-(trifluoromethyl)phenyl]-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]phenyl]-7-phenylindolo[2,3-b]carbazole;5-[5-isocyano-2-[5-[2-methyl-6-(trifluoromethyl)phenyl]-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]phenyl]-12-phenylindolo[3,2-c]carbazole;4-(3-methylcarbazol-9-yl)-3-[2-(3-methylcarbazol-9-yl)-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 158911864
12-[4-([1]Benzofuro[2,3-a]carbazol-12-yl)-2-methyl-5-(2,3,4,5,6-pentafluorophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole;12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-(2,3,4,5,6-pentafluorophenyl)-5-(trifluoromethyl)phenyl]-[1]benzothiolo[2,3-a]carbazole;12-[4-([1]benzothiolo[3,2-a]carbazol-12-yl)-2-(2,3,4,5,6-pentafluorophenyl)-5-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-a]carbazole;12-[2-(2,3,4,5,6-pentafluorophenyl)-4-(5-phenylindolo[3,2-c]carbazol-12-yl)-5-(trifluoromethyl)phenyl]-5-phenylindolo[3,2-c]carbazole
CID 159281223

Frequently Asked Questions

What is the IUPAC name of 3-[2,4-bis([1]benzofuro[2,3-a]carbazol-12-yl)-3-isocyanophenyl]-5-methylbenzonitrile;2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;3-[2,4-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3-isocyanophenyl]-5-methylbenzonitrile;2,6-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-3-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 3-[2,4-bis([1]benzofuro[2,3-a]carbazol-12-yl)-3-isocyanophenyl]-5-methylbenzonitrile;2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;3-[2,4-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3-isocyanophenyl]-5-methylbenzonitrile;2,6-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-3-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile (CID 161117298) is 3-[2,4-bis([1]benzofuro[2,3-a]carbazol-12-yl)-3-isocyanophenyl]-5-methylbenzonitrile;2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;3-[2,4-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3-isocyanophenyl]-5-methylbenzonitrile;2,6-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-3-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 3-[2,4-bis([1]benzofuro[2,3-a]carbazol-12-yl)-3-isocyanophenyl]-5-methylbenzonitrile;2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;3-[2,4-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3-isocyanophenyl]-5-methylbenzonitrile;2,6-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-3-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 3-[2,4-bis([1]benzofuro[2,3-a]carbazol-12-yl)-3-isocyanophenyl]-5-methylbenzonitrile;2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;3-[2,4-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3-isocyanophenyl]-5-methylbenzonitrile;2,6-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-3-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile is [C-]#[N+]c1c(-n2c3ccccc3c3ccc4c5ccccc5oc4c32)ccc(-c2cc(C)cc(C#N)c2)c1-n1c2ccccc2c2ccc3c4ccccc4oc3c21.[C-]#[N+]c1c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)ccc(-c2cc(C)cc(C#N)c2)c1-n1c2ccccc2c2ccc3c4ccccc4sc3c21.[C-]#[N+]c1cc(-c2ccc(-n3c4ccccc4c4ccc5oc6ccccc6c5c43)c(C#N)c2-n2c3ccccc3c3ccc4oc5ccccc5c4c32)cc(C(F)(F)F)c1.[C-]#[N+]c1cc(-c2ccc(-n3c4ccccc4c4ccc5sc6ccccc6c5c43)c(C#N)c2-n2c3ccccc3c3ccc4sc5ccccc5c4c32)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[2,4-bis([1]benzofuro[2,3-a]carbazol-12-yl)-3-isocyanophenyl]-5-methylbenzonitrile;2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;3-[2,4-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3-isocyanophenyl]-5-methylbenzonitrile;2,6-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-3-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is UKMGCYNRGJAJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H25F3N4O2.C51H25F3N4S2.C51H28N4O2.C51H28N4S2/c2*1-56-30-25-28(24-29(26-30)51(52,53)54)31-18-21-41(57-39-14-6-2-10-32(39)34-19-22-44-46(49(34)57)36-12-4-8-16-42(36)59-44)38(27-55)48(31)58-40-15-7-3-11-33(40)35-20-23-45-47(50(35)58)37-13-5-9-17-43(37)60-45;2*1-29-25-30(28-52)27-31(26-29)32-23-24-43(54-41-15-7-3-11-33(41)37-19-21-39-35-13-5-9-17-44(35)56-50(39)48(37)54)46(53-2)47(32)55-42-16-8-4-12-34(42)38-20-22-40-36-14-6-10-18-45(36)57-51(40)49(38)55/h2*2-26H;2*3-27H,1H3.
What are the key properties of 3-[2,4-bis([1]benzofuro[2,3-a]carbazol-12-yl)-3-isocyanophenyl]-5-methylbenzonitrile;2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;3-[2,4-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3-isocyanophenyl]-5-methylbenzonitrile;2,6-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-3-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile?
3-[2,4-bis([1]benzofuro[2,3-a]carbazol-12-yl)-3-isocyanophenyl]-5-methylbenzonitrile;2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;3-[2,4-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3-isocyanophenyl]-5-methylbenzonitrile;2,6-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-3-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 3087.46 g/mol, XLogP of 59.60, 12 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-bis([1]benzofuro[2,3-a]carbazol-12-yl)-3-isocyanophenyl]-5-methylbenzonitrile;2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;3-[2,4-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3-isocyanophenyl]-5-methylbenzonitrile;2,6-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-3-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 161117298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).