9-[6-(3,6-difluorocarbazol-9-yl)-9,10-bis(3,5-dipyridin-2-ylphenyl)anthracen-2-yl]-3,6-difluorocarbazole

C70H40F4N6 — CID 59357213

IUPAC9-[6-(3,6-difluorocarbazol-9-yl)-9,10-bis(3,5-dipyridin-2-ylphenyl)anthracen-2-yl]-3,6-difluorocarbazole
SMILESFc1ccc2c(c1)c1cc(F)ccc1n2-c1ccc2c(-c3cc(-c4ccccn4)cc(-c4ccccn4)c3)c3cc(-n4c5ccc(F)cc5c5cc(F)ccc54)ccc3c(-c3cc(-c4ccccn4)cc(-c4ccccn4)c3)c2c1
InChIInChI=1S/C70H40F4N6/c71-47-13-21-65-55(35-47)56-36-48(72)14-22-66(56)79(65)51-18-20-54-59(39-51)69(45-31-41(61-9-1-5-25-75-61)29-42(32-45)62-10-2-6-26-76-62)53-19-17-52(80-67-23-15-49(73)37-57(67)58-38-50(74)16-24-68(58)80)40-60(53)70(54)46-33-43(63-11-3-7-27-77-63)30-44(34-46)64-12-4-8-28-78-64/h1-40H
InChIKeyFWCFUWYRCNHVOK-UHFFFAOYSA-N
MW1041.12 g/mol
LogP18.33
Rot. Bonds8

About 9-[6-(3,6-difluorocarbazol-9-yl)-9,10-bis(3,5-dipyridin-2-ylphenyl)anthracen-2-yl]-3,6-difluorocarbazole

9-[6-(3,6-difluorocarbazol-9-yl)-9,10-bis(3,5-dipyridin-2-ylphenyl)anthracen-2-yl]-3,6-difluorocarbazole (PubChem CID 59357213) has the molecular formula C70H40F4N6 and a molecular weight of 1041.12 g/mol. Its IUPAC name is 9-[6-(3,6-difluorocarbazol-9-yl)-9,10-bis(3,5-dipyridin-2-ylphenyl)anthracen-2-yl]-3,6-difluorocarbazole.

Molecular Properties

Compound Name9-[6-(3,6-difluorocarbazol-9-yl)-9,10-bis(3,5-dipyridin-2-ylphenyl)anthracen-2-yl]-3,6-difluorocarbazole
PubChem CID59357213
Molecular FormulaC70H40F4N6
Molecular Weight1041.12 g/mol
Exact Mass1040.33
IUPAC Name9-[6-(3,6-difluorocarbazol-9-yl)-9,10-bis(3,5-dipyridin-2-ylphenyl)anthracen-2-yl]-3,6-difluorocarbazole
SMILESFc1ccc2c(c1)c1cc(F)ccc1n2-c1ccc2c(-c3cc(-c4ccccn4)cc(-c4ccccn4)c3)c3cc(-n4c5ccc(F)cc5c5cc(F)ccc54)ccc3c(-c3cc(-c4ccccn4)cc(-c4ccccn4)c3)c2c1
InChIInChI=1S/C70H40F4N6/c71-47-13-21-65-55(35-47)56-36-48(72)14-22-66(56)79(65)51-18-20-54-59(39-51)69(45-31-41(61-9-1-5-25-75-61)29-42(32-45)62-10-2-6-26-76-62)53-19-17-52(80-67-23-15-49(73)37-57(67)58-38-50(74)16-24-68(58)80)40-60(53)70(54)46-33-43(63-11-3-7-27-77-63)30-44(34-46)64-12-4-8-28-78-64/h1-40H
InChIKeyFWCFUWYRCNHVOK-UHFFFAOYSA-N
XLogP18.33
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001041.12
LogP ≤ 518.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-bis(3,5-dipyridin-2-ylphenyl)anthracen-2-yl]-3,6-difluorocarbazole?
The IUPAC name of 9-[6-(3,6-difluorocarbazol-9-yl)-9,10-bis(3,5-dipyridin-2-ylphenyl)anthracen-2-yl]-3,6-difluorocarbazole (CID 59357213) is 9-[6-(3,6-difluorocarbazol-9-yl)-9,10-bis(3,5-dipyridin-2-ylphenyl)anthracen-2-yl]-3,6-difluorocarbazole.
What is the SMILES notation for 9-[6-(3,6-difluorocarbazol-9-yl)-9,10-bis(3,5-dipyridin-2-ylphenyl)anthracen-2-yl]-3,6-difluorocarbazole?
The canonical SMILES for 9-[6-(3,6-difluorocarbazol-9-yl)-9,10-bis(3,5-dipyridin-2-ylphenyl)anthracen-2-yl]-3,6-difluorocarbazole is Fc1ccc2c(c1)c1cc(F)ccc1n2-c1ccc2c(-c3cc(-c4ccccn4)cc(-c4ccccn4)c3)c3cc(-n4c5ccc(F)cc5c5cc(F)ccc54)ccc3c(-c3cc(-c4ccccn4)cc(-c4ccccn4)c3)c2c1.
What is the InChIKey of 9-[6-(3,6-difluorocarbazol-9-yl)-9,10-bis(3,5-dipyridin-2-ylphenyl)anthracen-2-yl]-3,6-difluorocarbazole?
The InChIKey is FWCFUWYRCNHVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H40F4N6/c71-47-13-21-65-55(35-47)56-36-48(72)14-22-66(56)79(65)51-18-20-54-59(39-51)69(45-31-41(61-9-1-5-25-75-61)29-42(32-45)62-10-2-6-26-76-62)53-19-17-52(80-67-23-15-49(73)37-57(67)58-38-50(74)16-24-68(58)80)40-60(53)70(54)46-33-43(63-11-3-7-27-77-63)30-44(34-46)64-12-4-8-28-78-64/h1-40H.
What are the key properties of 9-[6-(3,6-difluorocarbazol-9-yl)-9,10-bis(3,5-dipyridin-2-ylphenyl)anthracen-2-yl]-3,6-difluorocarbazole?
9-[6-(3,6-difluorocarbazol-9-yl)-9,10-bis(3,5-dipyridin-2-ylphenyl)anthracen-2-yl]-3,6-difluorocarbazole has a molecular weight of 1041.12 g/mol, XLogP of 18.33, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-(3,6-difluorocarbazol-9-yl)-9,10-bis(3,5-dipyridin-2-ylphenyl)anthracen-2-yl]-3,6-difluorocarbazole is sourced from PubChem (CID 59357213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).