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

C50H30F4N4 — CID 59357219

IUPAC9-[6-(3,6-difluorocarbazol-9-yl)-9,10-bis(5-methyl-2-pyridinyl)anthracen-2-yl]-3,6-difluorocarbazole
SMILESCc1ccc(-c2c3ccc(-n4c5ccc(F)cc5c5cc(F)ccc54)cc3c(-c3ccc(C)cn3)c3ccc(-n4c5ccc(F)cc5c5cc(F)ccc54)cc23)nc1
InChIInChI=1S/C50H30F4N4/c1-27-3-13-43(55-25-27)49-35-11-9-34(58-47-17-7-31(53)21-39(47)40-22-32(54)8-18-48(40)58)24-42(35)50(44-14-4-28(2)26-56-44)36-12-10-33(23-41(36)49)57-45-15-5-29(51)19-37(45)38-20-30(52)6-16-46(38)57/h3-26H,1-2H3
InChIKeyMZEFZMXKUHXDTB-UHFFFAOYSA-N
MW762.81 g/mol
LogP13.48
Rot. Bonds4

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

9-[6-(3,6-difluorocarbazol-9-yl)-9,10-bis(5-methyl-2-pyridinyl)anthracen-2-yl]-3,6-difluorocarbazole (PubChem CID 59357219) has the molecular formula C50H30F4N4 and a molecular weight of 762.81 g/mol. Its IUPAC name is 9-[6-(3,6-difluorocarbazol-9-yl)-9,10-bis(5-methyl-2-pyridinyl)anthracen-2-yl]-3,6-difluorocarbazole.

Molecular Properties

Compound Name9-[6-(3,6-difluorocarbazol-9-yl)-9,10-bis(5-methyl-2-pyridinyl)anthracen-2-yl]-3,6-difluorocarbazole
PubChem CID59357219
Molecular FormulaC50H30F4N4
Molecular Weight762.81 g/mol
Exact Mass762.24
IUPAC Name9-[6-(3,6-difluorocarbazol-9-yl)-9,10-bis(5-methyl-2-pyridinyl)anthracen-2-yl]-3,6-difluorocarbazole
SMILESCc1ccc(-c2c3ccc(-n4c5ccc(F)cc5c5cc(F)ccc54)cc3c(-c3ccc(C)cn3)c3ccc(-n4c5ccc(F)cc5c5cc(F)ccc54)cc23)nc1
InChIInChI=1S/C50H30F4N4/c1-27-3-13-43(55-25-27)49-35-11-9-34(58-47-17-7-31(53)21-39(47)40-22-32(54)8-18-48(40)58)24-42(35)50(44-14-4-28(2)26-56-44)36-12-10-33(23-41(36)49)57-45-15-5-29(51)19-37(45)38-20-30(52)6-16-46(38)57/h3-26H,1-2H3
InChIKeyMZEFZMXKUHXDTB-UHFFFAOYSA-N
XLogP13.48
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.81
LogP ≤ 513.48
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-bis(5-methyl-2-pyridinyl)anthracen-2-yl]-3,6-difluorocarbazole?
The IUPAC name of 9-[6-(3,6-difluorocarbazol-9-yl)-9,10-bis(5-methyl-2-pyridinyl)anthracen-2-yl]-3,6-difluorocarbazole (CID 59357219) is 9-[6-(3,6-difluorocarbazol-9-yl)-9,10-bis(5-methyl-2-pyridinyl)anthracen-2-yl]-3,6-difluorocarbazole.
What is the SMILES notation for 9-[6-(3,6-difluorocarbazol-9-yl)-9,10-bis(5-methyl-2-pyridinyl)anthracen-2-yl]-3,6-difluorocarbazole?
The canonical SMILES for 9-[6-(3,6-difluorocarbazol-9-yl)-9,10-bis(5-methyl-2-pyridinyl)anthracen-2-yl]-3,6-difluorocarbazole is Cc1ccc(-c2c3ccc(-n4c5ccc(F)cc5c5cc(F)ccc54)cc3c(-c3ccc(C)cn3)c3ccc(-n4c5ccc(F)cc5c5cc(F)ccc54)cc23)nc1.
What is the InChIKey of 9-[6-(3,6-difluorocarbazol-9-yl)-9,10-bis(5-methyl-2-pyridinyl)anthracen-2-yl]-3,6-difluorocarbazole?
The InChIKey is MZEFZMXKUHXDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30F4N4/c1-27-3-13-43(55-25-27)49-35-11-9-34(58-47-17-7-31(53)21-39(47)40-22-32(54)8-18-48(40)58)24-42(35)50(44-14-4-28(2)26-56-44)36-12-10-33(23-41(36)49)57-45-15-5-29(51)19-37(45)38-20-30(52)6-16-46(38)57/h3-26H,1-2H3.
What are the key properties of 9-[6-(3,6-difluorocarbazol-9-yl)-9,10-bis(5-methyl-2-pyridinyl)anthracen-2-yl]-3,6-difluorocarbazole?
9-[6-(3,6-difluorocarbazol-9-yl)-9,10-bis(5-methyl-2-pyridinyl)anthracen-2-yl]-3,6-difluorocarbazole has a molecular weight of 762.81 g/mol, XLogP of 13.48, 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-bis(5-methyl-2-pyridinyl)anthracen-2-yl]-3,6-difluorocarbazole is sourced from PubChem (CID 59357219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).