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

C56H42F4N4 — CID 59357236

IUPAC9-[9,10-bis(5-tert-butyl-2-pyridinyl)-6-(3,6-difluorocarbazol-9-yl)anthracen-2-yl]-3,6-difluorocarbazole
SMILESCC(C)(C)c1ccc(-c2c3ccc(-n4c5ccc(F)cc5c5cc(F)ccc54)cc3c(-c3ccc(C(C)(C)C)cn3)c3ccc(-n4c5ccc(F)cc5c5cc(F)ccc54)cc23)nc1
InChIInChI=1S/C56H42F4N4/c1-55(2,3)31-7-17-47(61-29-31)53-39-15-13-38(64-51-21-11-35(59)25-43(51)44-26-36(60)12-22-52(44)64)28-46(39)54(48-18-8-32(30-62-48)56(4,5)6)40-16-14-37(27-45(40)53)63-49-19-9-33(57)23-41(49)42-24-34(58)10-20-50(42)63/h7-30H,1-6H3
InChIKeyWGCAPBMZSYRLET-UHFFFAOYSA-N
MW846.97 g/mol
LogP15.46
Rot. Bonds4

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

9-[9,10-bis(5-tert-butyl-2-pyridinyl)-6-(3,6-difluorocarbazol-9-yl)anthracen-2-yl]-3,6-difluorocarbazole (PubChem CID 59357236) has the molecular formula C56H42F4N4 and a molecular weight of 846.97 g/mol. Its IUPAC name is 9-[9,10-bis(5-tert-butyl-2-pyridinyl)-6-(3,6-difluorocarbazol-9-yl)anthracen-2-yl]-3,6-difluorocarbazole.

Molecular Properties

Compound Name9-[9,10-bis(5-tert-butyl-2-pyridinyl)-6-(3,6-difluorocarbazol-9-yl)anthracen-2-yl]-3,6-difluorocarbazole
PubChem CID59357236
Molecular FormulaC56H42F4N4
Molecular Weight846.97 g/mol
Exact Mass846.33
IUPAC Name9-[9,10-bis(5-tert-butyl-2-pyridinyl)-6-(3,6-difluorocarbazol-9-yl)anthracen-2-yl]-3,6-difluorocarbazole
SMILESCC(C)(C)c1ccc(-c2c3ccc(-n4c5ccc(F)cc5c5cc(F)ccc54)cc3c(-c3ccc(C(C)(C)C)cn3)c3ccc(-n4c5ccc(F)cc5c5cc(F)ccc54)cc23)nc1
InChIInChI=1S/C56H42F4N4/c1-55(2,3)31-7-17-47(61-29-31)53-39-15-13-38(64-51-21-11-35(59)25-43(51)44-26-36(60)12-22-52(44)64)28-46(39)54(48-18-8-32(30-62-48)56(4,5)6)40-16-14-37(27-45(40)53)63-49-19-9-33(57)23-41(49)42-24-34(58)10-20-50(42)63/h7-30H,1-6H3
InChIKeyWGCAPBMZSYRLET-UHFFFAOYSA-N
XLogP15.46
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.97
LogP ≤ 515.46
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-[9,10-bis(5-tert-butyl-2-pyridinyl)-6-(3,6-difluorocarbazol-9-yl)anthracen-2-yl]-3,6-difluorocarbazole?
The IUPAC name of 9-[9,10-bis(5-tert-butyl-2-pyridinyl)-6-(3,6-difluorocarbazol-9-yl)anthracen-2-yl]-3,6-difluorocarbazole (CID 59357236) is 9-[9,10-bis(5-tert-butyl-2-pyridinyl)-6-(3,6-difluorocarbazol-9-yl)anthracen-2-yl]-3,6-difluorocarbazole.
What is the SMILES notation for 9-[9,10-bis(5-tert-butyl-2-pyridinyl)-6-(3,6-difluorocarbazol-9-yl)anthracen-2-yl]-3,6-difluorocarbazole?
The canonical SMILES for 9-[9,10-bis(5-tert-butyl-2-pyridinyl)-6-(3,6-difluorocarbazol-9-yl)anthracen-2-yl]-3,6-difluorocarbazole is CC(C)(C)c1ccc(-c2c3ccc(-n4c5ccc(F)cc5c5cc(F)ccc54)cc3c(-c3ccc(C(C)(C)C)cn3)c3ccc(-n4c5ccc(F)cc5c5cc(F)ccc54)cc23)nc1.
What is the InChIKey of 9-[9,10-bis(5-tert-butyl-2-pyridinyl)-6-(3,6-difluorocarbazol-9-yl)anthracen-2-yl]-3,6-difluorocarbazole?
The InChIKey is WGCAPBMZSYRLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H42F4N4/c1-55(2,3)31-7-17-47(61-29-31)53-39-15-13-38(64-51-21-11-35(59)25-43(51)44-26-36(60)12-22-52(44)64)28-46(39)54(48-18-8-32(30-62-48)56(4,5)6)40-16-14-37(27-45(40)53)63-49-19-9-33(57)23-41(49)42-24-34(58)10-20-50(42)63/h7-30H,1-6H3.
What are the key properties of 9-[9,10-bis(5-tert-butyl-2-pyridinyl)-6-(3,6-difluorocarbazol-9-yl)anthracen-2-yl]-3,6-difluorocarbazole?
9-[9,10-bis(5-tert-butyl-2-pyridinyl)-6-(3,6-difluorocarbazol-9-yl)anthracen-2-yl]-3,6-difluorocarbazole has a molecular weight of 846.97 g/mol, XLogP of 15.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[9,10-bis(5-tert-butyl-2-pyridinyl)-6-(3,6-difluorocarbazol-9-yl)anthracen-2-yl]-3,6-difluorocarbazole is sourced from PubChem (CID 59357236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).