3-[9-[3-[2,7-bis(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-[2-fluoro-6-(trifluoromethyl)phenyl]-2-isocyanophenyl]-7-(3-cyano-5-isocyanophenyl)carbazol-2-yl]-5-isocyanobenzonitrile

C70H29F4N11 — CID 153484744

IUPAC3-[9-[3-[2,7-bis(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-[2-fluoro-6-(trifluoromethyl)phenyl]-2-isocyanophenyl]-7-(3-cyano-5-isocyanophenyl)carbazol-2-yl]-5-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(-c2ccc3c4ccc(-c5cc(C#N)cc([N+]#[C-])c5)cc4n(-c4ccc(-c5c(F)cccc5C(F)(F)F)c(-n5c6cc(-c7cc(C#N)cc([N+]#[C-])c7)ccc6c6ccc(-c7cc(C#N)cc([N+]#[C-])c7)cc65)c4[N+]#[C-])c3c2)c1
InChIInChI=1S/C70H29F4N11/c1-79-51-23-39(35-75)19-47(27-51)43-9-13-55-56-14-10-44(48-20-40(36-76)24-52(28-48)80-2)32-64(56)84(63(55)31-43)62-18-17-59(67-60(70(72,73)74)7-6-8-61(67)71)69(68(62)83-5)85-65-33-45(49-21-41(37-77)25-53(29-49)81-3)11-15-57(65)58-16-12-46(34-66(58)85)50-22-42(38-78)26-54(30-50)82-4/h6-34H
InChIKeyRDPAXPFSNZUPLO-UHFFFAOYSA-N
MW1100.07 g/mol
LogP19.61
Rot. Bonds7

About 3-[9-[3-[2,7-bis(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-[2-fluoro-6-(trifluoromethyl)phenyl]-2-isocyanophenyl]-7-(3-cyano-5-isocyanophenyl)carbazol-2-yl]-5-isocyanobenzonitrile

3-[9-[3-[2,7-bis(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-[2-fluoro-6-(trifluoromethyl)phenyl]-2-isocyanophenyl]-7-(3-cyano-5-isocyanophenyl)carbazol-2-yl]-5-isocyanobenzonitrile (PubChem CID 153484744) has the molecular formula C70H29F4N11 and a molecular weight of 1100.07 g/mol. Its IUPAC name is 3-[9-[3-[2,7-bis(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-[2-fluoro-6-(trifluoromethyl)phenyl]-2-isocyanophenyl]-7-(3-cyano-5-isocyanophenyl)carbazol-2-yl]-5-isocyanobenzonitrile.

Molecular Properties

Compound Name3-[9-[3-[2,7-bis(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-[2-fluoro-6-(trifluoromethyl)phenyl]-2-isocyanophenyl]-7-(3-cyano-5-isocyanophenyl)carbazol-2-yl]-5-isocyanobenzonitrile
PubChem CID153484744
Molecular FormulaC70H29F4N11
Molecular Weight1100.07 g/mol
Exact Mass1099.25
IUPAC Name3-[9-[3-[2,7-bis(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-[2-fluoro-6-(trifluoromethyl)phenyl]-2-isocyanophenyl]-7-(3-cyano-5-isocyanophenyl)carbazol-2-yl]-5-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(-c2ccc3c4ccc(-c5cc(C#N)cc([N+]#[C-])c5)cc4n(-c4ccc(-c5c(F)cccc5C(F)(F)F)c(-n5c6cc(-c7cc(C#N)cc([N+]#[C-])c7)ccc6c6ccc(-c7cc(C#N)cc([N+]#[C-])c7)cc65)c4[N+]#[C-])c3c2)c1
InChIInChI=1S/C70H29F4N11/c1-79-51-23-39(35-75)19-47(27-51)43-9-13-55-56-14-10-44(48-20-40(36-76)24-52(28-48)80-2)32-64(56)84(63(55)31-43)62-18-17-59(67-60(70(72,73)74)7-6-8-61(67)71)69(68(62)83-5)85-65-33-45(49-21-41(37-77)25-53(29-49)81-3)11-15-57(65)58-16-12-46(34-66(58)85)50-22-42(38-78)26-54(30-50)82-4/h6-34H
InChIKeyRDPAXPFSNZUPLO-UHFFFAOYSA-N
XLogP19.61
TPSA126.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001100.07
LogP ≤ 519.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[9-[2-isocyano-3-[2-(4-isocyanophenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile
CID 158190682
2,6-bis[2-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile
CID 158182761
9-[3-(2,7-diisocyanocarbazol-9-yl)-2-isocyano-4-[2-isocyano-6-(trifluoromethyl)phenyl]phenyl]-7-isocyanocarbazole-2-carbonitrile;9-[3-(3,6-diisocyanocarbazol-9-yl)-2-isocyano-4-[2-isocyano-6-(trifluoromethyl)phenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile;9-[3-(2,7-diphenylcarbazol-9-yl)-2-isocyano-4-[2-isocyano-6-(trifluoromethyl)phenyl]phenyl]-2,7-diphenylcarbazole;9-[3-(3,6-diphenylcarbazol-9-yl)-2-isocyano-4-[2-isocyano-6-(trifluoromethyl)phenyl]phenyl]-3,6-diphenylcarbazole;9-[2-isocyano-3-(2-isocyanocarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]phenyl]carbazole-2-carbonitrile;3-isocyano-9-[2-isocyano-3-(3-isocyanocarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]phenyl]carbazole
CID 159313885
3-[9-[2-[2-(3,5-diisocyanophenyl)carbazol-9-yl]-4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]-5-isocyanobenzonitrile
CID 161451516
4-[9-[3-[2-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-2-isocyano-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]-3-isocyanobenzonitrile
CID 157460830
4-[3-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-3-[5-[3-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-2-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 159091556
3-[2,4-bis[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-3-isocyanophenyl]-5-methylbenzonitrile
CID 157225385
5-[9-[2-[2-[3-(3,5-diisocyanophenyl)carbazol-9-yl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-4-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 158282073
3,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-[2-fluoro-6-(trifluoromethyl)phenyl]benzonitrile
CID 168764759
2,5-bis[2-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile
CID 153302971
4-[5-[2-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-[2-(3,5-diisocyanophenyl)carbazol-9-yl]-2-isocyanophenyl]-3-(trifluoromethyl)benzonitrile
CID 153302987
3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[2-(4-cyanophenyl)carbazol-9-yl]benzonitrile
CID 146520055

Frequently Asked Questions

What is the IUPAC name of 3-[9-[3-[2,7-bis(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-[2-fluoro-6-(trifluoromethyl)phenyl]-2-isocyanophenyl]-7-(3-cyano-5-isocyanophenyl)carbazol-2-yl]-5-isocyanobenzonitrile?
The IUPAC name of 3-[9-[3-[2,7-bis(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-[2-fluoro-6-(trifluoromethyl)phenyl]-2-isocyanophenyl]-7-(3-cyano-5-isocyanophenyl)carbazol-2-yl]-5-isocyanobenzonitrile (CID 153484744) is 3-[9-[3-[2,7-bis(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-[2-fluoro-6-(trifluoromethyl)phenyl]-2-isocyanophenyl]-7-(3-cyano-5-isocyanophenyl)carbazol-2-yl]-5-isocyanobenzonitrile.
What is the SMILES notation for 3-[9-[3-[2,7-bis(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-[2-fluoro-6-(trifluoromethyl)phenyl]-2-isocyanophenyl]-7-(3-cyano-5-isocyanophenyl)carbazol-2-yl]-5-isocyanobenzonitrile?
The canonical SMILES for 3-[9-[3-[2,7-bis(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-[2-fluoro-6-(trifluoromethyl)phenyl]-2-isocyanophenyl]-7-(3-cyano-5-isocyanophenyl)carbazol-2-yl]-5-isocyanobenzonitrile is [C-]#[N+]c1cc(C#N)cc(-c2ccc3c4ccc(-c5cc(C#N)cc([N+]#[C-])c5)cc4n(-c4ccc(-c5c(F)cccc5C(F)(F)F)c(-n5c6cc(-c7cc(C#N)cc([N+]#[C-])c7)ccc6c6ccc(-c7cc(C#N)cc([N+]#[C-])c7)cc65)c4[N+]#[C-])c3c2)c1.
What is the InChIKey of 3-[9-[3-[2,7-bis(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-[2-fluoro-6-(trifluoromethyl)phenyl]-2-isocyanophenyl]-7-(3-cyano-5-isocyanophenyl)carbazol-2-yl]-5-isocyanobenzonitrile?
The InChIKey is RDPAXPFSNZUPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H29F4N11/c1-79-51-23-39(35-75)19-47(27-51)43-9-13-55-56-14-10-44(48-20-40(36-76)24-52(28-48)80-2)32-64(56)84(63(55)31-43)62-18-17-59(67-60(70(72,73)74)7-6-8-61(67)71)69(68(62)83-5)85-65-33-45(49-21-41(37-77)25-53(29-49)81-3)11-15-57(65)58-16-12-46(34-66(58)85)50-22-42(38-78)26-54(30-50)82-4/h6-34H.
What are the key properties of 3-[9-[3-[2,7-bis(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-[2-fluoro-6-(trifluoromethyl)phenyl]-2-isocyanophenyl]-7-(3-cyano-5-isocyanophenyl)carbazol-2-yl]-5-isocyanobenzonitrile?
3-[9-[3-[2,7-bis(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-[2-fluoro-6-(trifluoromethyl)phenyl]-2-isocyanophenyl]-7-(3-cyano-5-isocyanophenyl)carbazol-2-yl]-5-isocyanobenzonitrile has a molecular weight of 1100.07 g/mol, XLogP of 19.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[3-[2,7-bis(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-[2-fluoro-6-(trifluoromethyl)phenyl]-2-isocyanophenyl]-7-(3-cyano-5-isocyanophenyl)carbazol-2-yl]-5-isocyanobenzonitrile is sourced from PubChem (CID 153484744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).