9-[4-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-3,6-di(pyrimidin-2-yl)carbazole

C54H30F3N11 — CID 155646719

IUPAC9-[4-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-3,6-di(pyrimidin-2-yl)carbazole
SMILES[C-]#[N+]c1cccc(-c2cc(-n3c4ccc(-c5ncccn5)cc4c4cc(-c5ncccn5)ccc43)c(C(F)(F)F)cc2-n2c3ccc(-c4ncccn4)cc3c3cc(-c4ncccn4)ccc32)c1
InChIInChI=1S/C54H30F3N11/c1-58-37-8-2-7-32(25-37)38-30-49(68-46-15-11-35(52-63-21-5-22-64-52)28-41(46)42-29-36(12-16-47(42)68)53-65-23-6-24-66-53)43(54(55,56)57)31-48(38)67-44-13-9-33(50-59-17-3-18-60-50)26-39(44)40-27-34(10-14-45(40)67)51-61-19-4-20-62-51/h2-31H
InChIKeyRKNGKUQFZPMCQZ-UHFFFAOYSA-N
MW889.91 g/mol
LogP12.95
Rot. Bonds7

About 9-[4-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-3,6-di(pyrimidin-2-yl)carbazole

9-[4-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-3,6-di(pyrimidin-2-yl)carbazole (PubChem CID 155646719) has the molecular formula C54H30F3N11 and a molecular weight of 889.91 g/mol. Its IUPAC name is 9-[4-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-3,6-di(pyrimidin-2-yl)carbazole.

Molecular Properties

Compound Name9-[4-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-3,6-di(pyrimidin-2-yl)carbazole
PubChem CID155646719
Molecular FormulaC54H30F3N11
Molecular Weight889.91 g/mol
Exact Mass889.26
IUPAC Name9-[4-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-3,6-di(pyrimidin-2-yl)carbazole
SMILES[C-]#[N+]c1cccc(-c2cc(-n3c4ccc(-c5ncccn5)cc4c4cc(-c5ncccn5)ccc43)c(C(F)(F)F)cc2-n2c3ccc(-c4ncccn4)cc3c3cc(-c4ncccn4)ccc32)c1
InChIInChI=1S/C54H30F3N11/c1-58-37-8-2-7-32(25-37)38-30-49(68-46-15-11-35(52-63-21-5-22-64-52)28-41(46)42-29-36(12-16-47(42)68)53-65-23-6-24-66-53)43(54(55,56)57)31-48(38)67-44-13-9-33(50-59-17-3-18-60-50)26-39(44)40-27-34(10-14-45(40)67)51-61-19-4-20-62-51/h2-31H
InChIKeyRKNGKUQFZPMCQZ-UHFFFAOYSA-N
XLogP12.95
TPSA117.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.91
LogP ≤ 512.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[4-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-3,6-di(pyrimidin-2-yl)carbazole?
The IUPAC name of 9-[4-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-3,6-di(pyrimidin-2-yl)carbazole (CID 155646719) is 9-[4-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-3,6-di(pyrimidin-2-yl)carbazole.
What is the SMILES notation for 9-[4-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-3,6-di(pyrimidin-2-yl)carbazole?
The canonical SMILES for 9-[4-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-3,6-di(pyrimidin-2-yl)carbazole is [C-]#[N+]c1cccc(-c2cc(-n3c4ccc(-c5ncccn5)cc4c4cc(-c5ncccn5)ccc43)c(C(F)(F)F)cc2-n2c3ccc(-c4ncccn4)cc3c3cc(-c4ncccn4)ccc32)c1.
What is the InChIKey of 9-[4-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-3,6-di(pyrimidin-2-yl)carbazole?
The InChIKey is RKNGKUQFZPMCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H30F3N11/c1-58-37-8-2-7-32(25-37)38-30-49(68-46-15-11-35(52-63-21-5-22-64-52)28-41(46)42-29-36(12-16-47(42)68)53-65-23-6-24-66-53)43(54(55,56)57)31-48(38)67-44-13-9-33(50-59-17-3-18-60-50)26-39(44)40-27-34(10-14-45(40)67)51-61-19-4-20-62-51/h2-31H.
What are the key properties of 9-[4-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-3,6-di(pyrimidin-2-yl)carbazole?
9-[4-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-3,6-di(pyrimidin-2-yl)carbazole has a molecular weight of 889.91 g/mol, XLogP of 12.95, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-3,6-di(pyrimidin-2-yl)carbazole is sourced from PubChem (CID 155646719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).