1-[4-[10-dibenzofuran-4-yl-2-[10-dibenzothiophen-3-yl-9-[4-(2-ethylbenzimidazol-1-yl)phenyl]anthracen-2-yl]anthracen-9-yl]phenyl]-2-phenylbenzimidazole

C86H54N4OS — CID 139519697

IUPAC1-[4-[10-dibenzofuran-4-yl-2-[10-dibenzothiophen-3-yl-9-[4-(2-ethylbenzimidazol-1-yl)phenyl]anthracen-2-yl]anthracen-9-yl]phenyl]-2-phenylbenzimidazole
SMILESCCc1nc2ccccc2n1-c1ccc(-c2c3ccccc3c(-c3ccc4c(c3)sc3ccccc34)c3ccc(-c4ccc5c(-c6cccc7c6oc6ccccc67)c6ccccc6c(-c6ccc(-n7c(-c8ccccc8)nc8ccccc87)cc6)c5c4)cc23)cc1
InChIInChI=1S/C86H54N4OS/c1-2-80-87-73-29-12-14-31-75(73)89(80)58-42-35-52(36-43-58)81-63-23-6-7-24-64(63)83(57-41-46-62-61-22-11-17-34-78(61)92-79(62)51-57)67-47-39-55(49-71(67)81)56-40-48-68-72(50-56)82(53-37-44-59(45-38-53)90-76-32-15-13-30-74(76)88-86(90)54-19-4-3-5-20-54)65-25-8-9-26-66(65)84(68)70-28-18-27-69-60-21-10-16-33-77(60)91-85(69)70/h3-51H,2H2,1H3
InChIKeyHBZUNBHGBUUJFC-UHFFFAOYSA-N
MW1191.47 g/mol
LogP23.81
Rot. Bonds9

About 1-[4-[10-dibenzofuran-4-yl-2-[10-dibenzothiophen-3-yl-9-[4-(2-ethylbenzimidazol-1-yl)phenyl]anthracen-2-yl]anthracen-9-yl]phenyl]-2-phenylbenzimidazole

1-[4-[10-dibenzofuran-4-yl-2-[10-dibenzothiophen-3-yl-9-[4-(2-ethylbenzimidazol-1-yl)phenyl]anthracen-2-yl]anthracen-9-yl]phenyl]-2-phenylbenzimidazole (PubChem CID 139519697) has the molecular formula C86H54N4OS and a molecular weight of 1191.47 g/mol. Its IUPAC name is 1-[4-[10-dibenzofuran-4-yl-2-[10-dibenzothiophen-3-yl-9-[4-(2-ethylbenzimidazol-1-yl)phenyl]anthracen-2-yl]anthracen-9-yl]phenyl]-2-phenylbenzimidazole.

Molecular Properties

Compound Name1-[4-[10-dibenzofuran-4-yl-2-[10-dibenzothiophen-3-yl-9-[4-(2-ethylbenzimidazol-1-yl)phenyl]anthracen-2-yl]anthracen-9-yl]phenyl]-2-phenylbenzimidazole
PubChem CID139519697
Molecular FormulaC86H54N4OS
Molecular Weight1191.47 g/mol
Exact Mass1190.40
IUPAC Name1-[4-[10-dibenzofuran-4-yl-2-[10-dibenzothiophen-3-yl-9-[4-(2-ethylbenzimidazol-1-yl)phenyl]anthracen-2-yl]anthracen-9-yl]phenyl]-2-phenylbenzimidazole
SMILESCCc1nc2ccccc2n1-c1ccc(-c2c3ccccc3c(-c3ccc4c(c3)sc3ccccc34)c3ccc(-c4ccc5c(-c6cccc7c6oc6ccccc67)c6ccccc6c(-c6ccc(-n7c(-c8ccccc8)nc8ccccc87)cc6)c5c4)cc23)cc1
InChIInChI=1S/C86H54N4OS/c1-2-80-87-73-29-12-14-31-75(73)89(80)58-42-35-52(36-43-58)81-63-23-6-7-24-64(63)83(57-41-46-62-61-22-11-17-34-78(61)92-79(62)51-57)67-47-39-55(49-71(67)81)56-40-48-68-72(50-56)82(53-37-44-59(45-38-53)90-76-32-15-13-30-74(76)88-86(90)54-19-4-3-5-20-54)65-25-8-9-26-66(65)84(68)70-28-18-27-69-60-21-10-16-33-77(60)91-85(69)70/h3-51H,2H2,1H3
InChIKeyHBZUNBHGBUUJFC-UHFFFAOYSA-N
XLogP23.81
TPSA48.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001191.47
LogP ≤ 523.81
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 1-[4-[10-dibenzofuran-4-yl-2-[10-dibenzothiophen-3-yl-9-[4-(2-ethylbenzimidazol-1-yl)phenyl]anthracen-2-yl]anthracen-9-yl]phenyl]-2-phenylbenzimidazole?
The IUPAC name of 1-[4-[10-dibenzofuran-4-yl-2-[10-dibenzothiophen-3-yl-9-[4-(2-ethylbenzimidazol-1-yl)phenyl]anthracen-2-yl]anthracen-9-yl]phenyl]-2-phenylbenzimidazole (CID 139519697) is 1-[4-[10-dibenzofuran-4-yl-2-[10-dibenzothiophen-3-yl-9-[4-(2-ethylbenzimidazol-1-yl)phenyl]anthracen-2-yl]anthracen-9-yl]phenyl]-2-phenylbenzimidazole.
What is the SMILES notation for 1-[4-[10-dibenzofuran-4-yl-2-[10-dibenzothiophen-3-yl-9-[4-(2-ethylbenzimidazol-1-yl)phenyl]anthracen-2-yl]anthracen-9-yl]phenyl]-2-phenylbenzimidazole?
The canonical SMILES for 1-[4-[10-dibenzofuran-4-yl-2-[10-dibenzothiophen-3-yl-9-[4-(2-ethylbenzimidazol-1-yl)phenyl]anthracen-2-yl]anthracen-9-yl]phenyl]-2-phenylbenzimidazole is CCc1nc2ccccc2n1-c1ccc(-c2c3ccccc3c(-c3ccc4c(c3)sc3ccccc34)c3ccc(-c4ccc5c(-c6cccc7c6oc6ccccc67)c6ccccc6c(-c6ccc(-n7c(-c8ccccc8)nc8ccccc87)cc6)c5c4)cc23)cc1.
What is the InChIKey of 1-[4-[10-dibenzofuran-4-yl-2-[10-dibenzothiophen-3-yl-9-[4-(2-ethylbenzimidazol-1-yl)phenyl]anthracen-2-yl]anthracen-9-yl]phenyl]-2-phenylbenzimidazole?
The InChIKey is HBZUNBHGBUUJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H54N4OS/c1-2-80-87-73-29-12-14-31-75(73)89(80)58-42-35-52(36-43-58)81-63-23-6-7-24-64(63)83(57-41-46-62-61-22-11-17-34-78(61)92-79(62)51-57)67-47-39-55(49-71(67)81)56-40-48-68-72(50-56)82(53-37-44-59(45-38-53)90-76-32-15-13-30-74(76)88-86(90)54-19-4-3-5-20-54)65-25-8-9-26-66(65)84(68)70-28-18-27-69-60-21-10-16-33-77(60)91-85(69)70/h3-51H,2H2,1H3.
What are the key properties of 1-[4-[10-dibenzofuran-4-yl-2-[10-dibenzothiophen-3-yl-9-[4-(2-ethylbenzimidazol-1-yl)phenyl]anthracen-2-yl]anthracen-9-yl]phenyl]-2-phenylbenzimidazole?
1-[4-[10-dibenzofuran-4-yl-2-[10-dibenzothiophen-3-yl-9-[4-(2-ethylbenzimidazol-1-yl)phenyl]anthracen-2-yl]anthracen-9-yl]phenyl]-2-phenylbenzimidazole has a molecular weight of 1191.47 g/mol, XLogP of 23.81, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[10-dibenzofuran-4-yl-2-[10-dibenzothiophen-3-yl-9-[4-(2-ethylbenzimidazol-1-yl)phenyl]anthracen-2-yl]anthracen-9-yl]phenyl]-2-phenylbenzimidazole is sourced from PubChem (CID 139519697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).