9-[6-(3-cyano-6-isocyanocarbazol-9-yl)-9,10-bis[4-[4-(trifluoromethyl)phenyl]phenyl]anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile

C68H34F6N6 — CID 59357222

IUPAC9-[6-(3-cyano-6-isocyanocarbazol-9-yl)-9,10-bis[4-[4-(trifluoromethyl)phenyl]phenyl]anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc2c(-c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)c3cc(-n4c5ccc(C#N)cc5c5cc([N+]#[C-])ccc54)ccc3c(-c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)c2c1
InChIInChI=1S/C68H34F6N6/c1-77-49-21-29-63-57(33-49)55-31-39(37-75)3-27-61(55)79(63)51-23-25-53-59(35-51)65(45-9-5-41(6-10-45)43-13-17-47(18-14-43)67(69,70)71)54-26-24-52(80-62-28-4-40(38-76)32-56(62)58-34-50(78-2)22-30-64(58)80)36-60(54)66(53)46-11-7-42(8-12-46)44-15-19-48(20-16-44)68(72,73)74/h3-36H
InChIKeyGGTZWNWWBWHSLX-UHFFFAOYSA-N
MW1049.05 g/mol
LogP19.74
Rot. Bonds6

About 9-[6-(3-cyano-6-isocyanocarbazol-9-yl)-9,10-bis[4-[4-(trifluoromethyl)phenyl]phenyl]anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile

9-[6-(3-cyano-6-isocyanocarbazol-9-yl)-9,10-bis[4-[4-(trifluoromethyl)phenyl]phenyl]anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile (PubChem CID 59357222) has the molecular formula C68H34F6N6 and a molecular weight of 1049.05 g/mol. Its IUPAC name is 9-[6-(3-cyano-6-isocyanocarbazol-9-yl)-9,10-bis[4-[4-(trifluoromethyl)phenyl]phenyl]anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[6-(3-cyano-6-isocyanocarbazol-9-yl)-9,10-bis[4-[4-(trifluoromethyl)phenyl]phenyl]anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile
PubChem CID59357222
Molecular FormulaC68H34F6N6
Molecular Weight1049.05 g/mol
Exact Mass1048.27
IUPAC Name9-[6-(3-cyano-6-isocyanocarbazol-9-yl)-9,10-bis[4-[4-(trifluoromethyl)phenyl]phenyl]anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc2c(-c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)c3cc(-n4c5ccc(C#N)cc5c5cc([N+]#[C-])ccc54)ccc3c(-c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)c2c1
InChIInChI=1S/C68H34F6N6/c1-77-49-21-29-63-57(33-49)55-31-39(37-75)3-27-61(55)79(63)51-23-25-53-59(35-51)65(45-9-5-41(6-10-45)43-13-17-47(18-14-43)67(69,70)71)54-26-24-52(80-62-28-4-40(38-76)32-56(62)58-34-50(78-2)22-30-64(58)80)36-60(54)66(53)46-11-7-42(8-12-46)44-15-19-48(20-16-44)68(72,73)74/h3-36H
InChIKeyGGTZWNWWBWHSLX-UHFFFAOYSA-N
XLogP19.74
TPSA66.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001049.05
LogP ≤ 519.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[6-(3-cyano-6-isocyanocarbazol-9-yl)-9,10-bis[4-[4-(trifluoromethyl)phenyl]phenyl]anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile?
The IUPAC name of 9-[6-(3-cyano-6-isocyanocarbazol-9-yl)-9,10-bis[4-[4-(trifluoromethyl)phenyl]phenyl]anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile (CID 59357222) is 9-[6-(3-cyano-6-isocyanocarbazol-9-yl)-9,10-bis[4-[4-(trifluoromethyl)phenyl]phenyl]anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile.
What is the SMILES notation for 9-[6-(3-cyano-6-isocyanocarbazol-9-yl)-9,10-bis[4-[4-(trifluoromethyl)phenyl]phenyl]anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile?
The canonical SMILES for 9-[6-(3-cyano-6-isocyanocarbazol-9-yl)-9,10-bis[4-[4-(trifluoromethyl)phenyl]phenyl]anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile is [C-]#[N+]c1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc2c(-c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)c3cc(-n4c5ccc(C#N)cc5c5cc([N+]#[C-])ccc54)ccc3c(-c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)c2c1.
What is the InChIKey of 9-[6-(3-cyano-6-isocyanocarbazol-9-yl)-9,10-bis[4-[4-(trifluoromethyl)phenyl]phenyl]anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile?
The InChIKey is GGTZWNWWBWHSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H34F6N6/c1-77-49-21-29-63-57(33-49)55-31-39(37-75)3-27-61(55)79(63)51-23-25-53-59(35-51)65(45-9-5-41(6-10-45)43-13-17-47(18-14-43)67(69,70)71)54-26-24-52(80-62-28-4-40(38-76)32-56(62)58-34-50(78-2)22-30-64(58)80)36-60(54)66(53)46-11-7-42(8-12-46)44-15-19-48(20-16-44)68(72,73)74/h3-36H.
What are the key properties of 9-[6-(3-cyano-6-isocyanocarbazol-9-yl)-9,10-bis[4-[4-(trifluoromethyl)phenyl]phenyl]anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile?
9-[6-(3-cyano-6-isocyanocarbazol-9-yl)-9,10-bis[4-[4-(trifluoromethyl)phenyl]phenyl]anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile has a molecular weight of 1049.05 g/mol, XLogP of 19.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-(3-cyano-6-isocyanocarbazol-9-yl)-9,10-bis[4-[4-(trifluoromethyl)phenyl]phenyl]anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile is sourced from PubChem (CID 59357222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).