9-[6-(3,6-difluorocarbazol-9-yl)-9,10-bis(4-pyridin-2-ylphenyl)anthracen-2-yl]-3,6-difluorocarbazole

C60H34F4N4 — CID 59357159

IUPAC9-[6-(3,6-difluorocarbazol-9-yl)-9,10-bis(4-pyridin-2-ylphenyl)anthracen-2-yl]-3,6-difluorocarbazole
SMILESFc1ccc2c(c1)c1cc(F)ccc1n2-c1ccc2c(-c3ccc(-c4ccccn4)cc3)c3cc(-n4c5ccc(F)cc5c5cc(F)ccc54)ccc3c(-c3ccc(-c4ccccn4)cc3)c2c1
InChIInChI=1S/C60H34F4N4/c61-39-15-23-55-47(29-39)48-30-40(62)16-24-56(48)67(55)43-20-22-46-51(33-43)59(37-11-7-35(8-12-37)53-5-1-3-27-65-53)45-21-19-44(68-57-25-17-41(63)31-49(57)50-32-42(64)18-26-58(50)68)34-52(45)60(46)38-13-9-36(10-14-38)54-6-2-4-28-66-54/h1-34H
InChIKeyDXAAQRBNWAIWRP-UHFFFAOYSA-N
MW886.95 g/mol
LogP16.20
Rot. Bonds6

About 9-[6-(3,6-difluorocarbazol-9-yl)-9,10-bis(4-pyridin-2-ylphenyl)anthracen-2-yl]-3,6-difluorocarbazole

9-[6-(3,6-difluorocarbazol-9-yl)-9,10-bis(4-pyridin-2-ylphenyl)anthracen-2-yl]-3,6-difluorocarbazole (PubChem CID 59357159) has the molecular formula C60H34F4N4 and a molecular weight of 886.95 g/mol. Its IUPAC name is 9-[6-(3,6-difluorocarbazol-9-yl)-9,10-bis(4-pyridin-2-ylphenyl)anthracen-2-yl]-3,6-difluorocarbazole.

Molecular Properties

Compound Name9-[6-(3,6-difluorocarbazol-9-yl)-9,10-bis(4-pyridin-2-ylphenyl)anthracen-2-yl]-3,6-difluorocarbazole
PubChem CID59357159
Molecular FormulaC60H34F4N4
Molecular Weight886.95 g/mol
Exact Mass886.27
IUPAC Name9-[6-(3,6-difluorocarbazol-9-yl)-9,10-bis(4-pyridin-2-ylphenyl)anthracen-2-yl]-3,6-difluorocarbazole
SMILESFc1ccc2c(c1)c1cc(F)ccc1n2-c1ccc2c(-c3ccc(-c4ccccn4)cc3)c3cc(-n4c5ccc(F)cc5c5cc(F)ccc54)ccc3c(-c3ccc(-c4ccccn4)cc3)c2c1
InChIInChI=1S/C60H34F4N4/c61-39-15-23-55-47(29-39)48-30-40(62)16-24-56(48)67(55)43-20-22-46-51(33-43)59(37-11-7-35(8-12-37)53-5-1-3-27-65-53)45-21-19-44(68-57-25-17-41(63)31-49(57)50-32-42(64)18-26-58(50)68)34-52(45)60(46)38-13-9-36(10-14-38)54-6-2-4-28-66-54/h1-34H
InChIKeyDXAAQRBNWAIWRP-UHFFFAOYSA-N
XLogP16.20
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.95
LogP ≤ 516.20
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(4-pyridin-2-ylphenyl)anthracen-2-yl]-3,6-difluorocarbazole?
The IUPAC name of 9-[6-(3,6-difluorocarbazol-9-yl)-9,10-bis(4-pyridin-2-ylphenyl)anthracen-2-yl]-3,6-difluorocarbazole (CID 59357159) is 9-[6-(3,6-difluorocarbazol-9-yl)-9,10-bis(4-pyridin-2-ylphenyl)anthracen-2-yl]-3,6-difluorocarbazole.
What is the SMILES notation for 9-[6-(3,6-difluorocarbazol-9-yl)-9,10-bis(4-pyridin-2-ylphenyl)anthracen-2-yl]-3,6-difluorocarbazole?
The canonical SMILES for 9-[6-(3,6-difluorocarbazol-9-yl)-9,10-bis(4-pyridin-2-ylphenyl)anthracen-2-yl]-3,6-difluorocarbazole is Fc1ccc2c(c1)c1cc(F)ccc1n2-c1ccc2c(-c3ccc(-c4ccccn4)cc3)c3cc(-n4c5ccc(F)cc5c5cc(F)ccc54)ccc3c(-c3ccc(-c4ccccn4)cc3)c2c1.
What is the InChIKey of 9-[6-(3,6-difluorocarbazol-9-yl)-9,10-bis(4-pyridin-2-ylphenyl)anthracen-2-yl]-3,6-difluorocarbazole?
The InChIKey is DXAAQRBNWAIWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H34F4N4/c61-39-15-23-55-47(29-39)48-30-40(62)16-24-56(48)67(55)43-20-22-46-51(33-43)59(37-11-7-35(8-12-37)53-5-1-3-27-65-53)45-21-19-44(68-57-25-17-41(63)31-49(57)50-32-42(64)18-26-58(50)68)34-52(45)60(46)38-13-9-36(10-14-38)54-6-2-4-28-66-54/h1-34H.
What are the key properties of 9-[6-(3,6-difluorocarbazol-9-yl)-9,10-bis(4-pyridin-2-ylphenyl)anthracen-2-yl]-3,6-difluorocarbazole?
9-[6-(3,6-difluorocarbazol-9-yl)-9,10-bis(4-pyridin-2-ylphenyl)anthracen-2-yl]-3,6-difluorocarbazole has a molecular weight of 886.95 g/mol, XLogP of 16.20, 6 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(4-pyridin-2-ylphenyl)anthracen-2-yl]-3,6-difluorocarbazole is sourced from PubChem (CID 59357159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).