9-[6-(3,6-difluorocarbazol-9-yl)-9,10-di(isoquinolin-1-yl)anthracen-2-yl]-3,6-difluorocarbazole

C56H30F4N4 — CID 59357109

IUPAC9-[6-(3,6-difluorocarbazol-9-yl)-9,10-di(isoquinolin-1-yl)anthracen-2-yl]-3,6-difluorocarbazole
SMILESFc1ccc2c(c1)c1cc(F)ccc1n2-c1ccc2c(-c3nccc4ccccc34)c3cc(-n4c5ccc(F)cc5c5cc(F)ccc54)ccc3c(-c3nccc4ccccc34)c2c1
InChIInChI=1S/C56H30F4N4/c57-33-9-17-49-43(25-33)44-26-34(58)10-18-50(44)63(49)37-14-16-42-47(29-37)53(55-39-7-3-1-5-31(39)21-23-61-55)41-15-13-38(30-48(41)54(42)56-40-8-4-2-6-32(40)22-24-62-56)64-51-19-11-35(59)27-45(51)46-28-36(60)12-20-52(46)64/h1-30H
InChIKeyYSQPQJQGLDVCFI-UHFFFAOYSA-N
MW834.88 g/mol
LogP15.17
Rot. Bonds4

About 9-[6-(3,6-difluorocarbazol-9-yl)-9,10-di(isoquinolin-1-yl)anthracen-2-yl]-3,6-difluorocarbazole

9-[6-(3,6-difluorocarbazol-9-yl)-9,10-di(isoquinolin-1-yl)anthracen-2-yl]-3,6-difluorocarbazole (PubChem CID 59357109) has the molecular formula C56H30F4N4 and a molecular weight of 834.88 g/mol. Its IUPAC name is 9-[6-(3,6-difluorocarbazol-9-yl)-9,10-di(isoquinolin-1-yl)anthracen-2-yl]-3,6-difluorocarbazole.

Molecular Properties

Compound Name9-[6-(3,6-difluorocarbazol-9-yl)-9,10-di(isoquinolin-1-yl)anthracen-2-yl]-3,6-difluorocarbazole
PubChem CID59357109
Molecular FormulaC56H30F4N4
Molecular Weight834.88 g/mol
Exact Mass834.24
IUPAC Name9-[6-(3,6-difluorocarbazol-9-yl)-9,10-di(isoquinolin-1-yl)anthracen-2-yl]-3,6-difluorocarbazole
SMILESFc1ccc2c(c1)c1cc(F)ccc1n2-c1ccc2c(-c3nccc4ccccc34)c3cc(-n4c5ccc(F)cc5c5cc(F)ccc54)ccc3c(-c3nccc4ccccc34)c2c1
InChIInChI=1S/C56H30F4N4/c57-33-9-17-49-43(25-33)44-26-34(58)10-18-50(44)63(49)37-14-16-42-47(29-37)53(55-39-7-3-1-5-31(39)21-23-61-55)41-15-13-38(30-48(41)54(42)56-40-8-4-2-6-32(40)22-24-62-56)64-51-19-11-35(59)27-45(51)46-28-36(60)12-20-52(46)64/h1-30H
InChIKeyYSQPQJQGLDVCFI-UHFFFAOYSA-N
XLogP15.17
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.88
LogP ≤ 515.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[6-(3,6-difluorocarbazol-9-yl)-9,10-di(isoquinolin-1-yl)anthracen-2-yl]-3,6-difluorocarbazole?
The IUPAC name of 9-[6-(3,6-difluorocarbazol-9-yl)-9,10-di(isoquinolin-1-yl)anthracen-2-yl]-3,6-difluorocarbazole (CID 59357109) is 9-[6-(3,6-difluorocarbazol-9-yl)-9,10-di(isoquinolin-1-yl)anthracen-2-yl]-3,6-difluorocarbazole.
What is the SMILES notation for 9-[6-(3,6-difluorocarbazol-9-yl)-9,10-di(isoquinolin-1-yl)anthracen-2-yl]-3,6-difluorocarbazole?
The canonical SMILES for 9-[6-(3,6-difluorocarbazol-9-yl)-9,10-di(isoquinolin-1-yl)anthracen-2-yl]-3,6-difluorocarbazole is Fc1ccc2c(c1)c1cc(F)ccc1n2-c1ccc2c(-c3nccc4ccccc34)c3cc(-n4c5ccc(F)cc5c5cc(F)ccc54)ccc3c(-c3nccc4ccccc34)c2c1.
What is the InChIKey of 9-[6-(3,6-difluorocarbazol-9-yl)-9,10-di(isoquinolin-1-yl)anthracen-2-yl]-3,6-difluorocarbazole?
The InChIKey is YSQPQJQGLDVCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H30F4N4/c57-33-9-17-49-43(25-33)44-26-34(58)10-18-50(44)63(49)37-14-16-42-47(29-37)53(55-39-7-3-1-5-31(39)21-23-61-55)41-15-13-38(30-48(41)54(42)56-40-8-4-2-6-32(40)22-24-62-56)64-51-19-11-35(59)27-45(51)46-28-36(60)12-20-52(46)64/h1-30H.
What are the key properties of 9-[6-(3,6-difluorocarbazol-9-yl)-9,10-di(isoquinolin-1-yl)anthracen-2-yl]-3,6-difluorocarbazole?
9-[6-(3,6-difluorocarbazol-9-yl)-9,10-di(isoquinolin-1-yl)anthracen-2-yl]-3,6-difluorocarbazole has a molecular weight of 834.88 g/mol, XLogP of 15.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-(3,6-difluorocarbazol-9-yl)-9,10-di(isoquinolin-1-yl)anthracen-2-yl]-3,6-difluorocarbazole is sourced from PubChem (CID 59357109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).