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

C86H54N4OS — CID 139519818

IUPAC1-[4-[10-dibenzofuran-3-yl-2-[10-dibenzothiophen-2-yl-9-[4-(2-phenylbenzimidazol-1-yl)phenyl]anthracen-2-yl]anthracen-9-yl]phenyl]-2-ethylbenzimidazole
SMILESCCc1nc2ccccc2n1-c1ccc(-c2c3ccccc3c(-c3ccc4c(c3)oc3ccccc34)c3ccc(-c4ccc5c(-c6ccc7sc8ccccc8c7c6)c6ccccc6c(-c6ccc(-n7c(-c8ccccc8)nc8ccccc87)cc6)c5c4)cc23)cc1
InChIInChI=1S/C86H54N4OS/c1-2-81-87-73-26-12-14-28-75(73)89(81)59-40-32-52(33-41-59)82-65-23-7-9-25-67(65)85(58-38-44-62-61-20-10-16-30-77(61)91-78(62)51-58)69-46-37-56(49-72(69)82)55-36-45-68-71(48-55)83(53-34-42-60(43-35-53)90-76-29-15-13-27-74(76)88-86(90)54-18-4-3-5-19-54)64-22-6-8-24-66(64)84(68)57-39-47-80-70(50-57)63-21-11-17-31-79(63)92-80/h3-51H,2H2,1H3
InChIKeyUQHPHQRNZGLIST-UHFFFAOYSA-N
MW1191.47 g/mol
LogP23.81
Rot. Bonds9

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

1-[4-[10-dibenzofuran-3-yl-2-[10-dibenzothiophen-2-yl-9-[4-(2-phenylbenzimidazol-1-yl)phenyl]anthracen-2-yl]anthracen-9-yl]phenyl]-2-ethylbenzimidazole (PubChem CID 139519818) has the molecular formula C86H54N4OS and a molecular weight of 1191.47 g/mol. Its IUPAC name is 1-[4-[10-dibenzofuran-3-yl-2-[10-dibenzothiophen-2-yl-9-[4-(2-phenylbenzimidazol-1-yl)phenyl]anthracen-2-yl]anthracen-9-yl]phenyl]-2-ethylbenzimidazole.

Molecular Properties

Compound Name1-[4-[10-dibenzofuran-3-yl-2-[10-dibenzothiophen-2-yl-9-[4-(2-phenylbenzimidazol-1-yl)phenyl]anthracen-2-yl]anthracen-9-yl]phenyl]-2-ethylbenzimidazole
PubChem CID139519818
Molecular FormulaC86H54N4OS
Molecular Weight1191.47 g/mol
Exact Mass1190.40
IUPAC Name1-[4-[10-dibenzofuran-3-yl-2-[10-dibenzothiophen-2-yl-9-[4-(2-phenylbenzimidazol-1-yl)phenyl]anthracen-2-yl]anthracen-9-yl]phenyl]-2-ethylbenzimidazole
SMILESCCc1nc2ccccc2n1-c1ccc(-c2c3ccccc3c(-c3ccc4c(c3)oc3ccccc34)c3ccc(-c4ccc5c(-c6ccc7sc8ccccc8c7c6)c6ccccc6c(-c6ccc(-n7c(-c8ccccc8)nc8ccccc87)cc6)c5c4)cc23)cc1
InChIInChI=1S/C86H54N4OS/c1-2-81-87-73-26-12-14-28-75(73)89(81)59-40-32-52(33-41-59)82-65-23-7-9-25-67(65)85(58-38-44-62-61-20-10-16-30-77(61)91-78(62)51-58)69-46-37-56(49-72(69)82)55-36-45-68-71(48-55)83(53-34-42-60(43-35-53)90-76-29-15-13-27-74(76)88-86(90)54-18-4-3-5-19-54)64-22-6-8-24-66(64)84(68)57-39-47-80-70(50-57)63-21-11-17-31-79(63)92-80/h3-51H,2H2,1H3
InChIKeyUQHPHQRNZGLIST-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-3-yl-2-[10-dibenzothiophen-2-yl-9-[4-(2-phenylbenzimidazol-1-yl)phenyl]anthracen-2-yl]anthracen-9-yl]phenyl]-2-ethylbenzimidazole?
The IUPAC name of 1-[4-[10-dibenzofuran-3-yl-2-[10-dibenzothiophen-2-yl-9-[4-(2-phenylbenzimidazol-1-yl)phenyl]anthracen-2-yl]anthracen-9-yl]phenyl]-2-ethylbenzimidazole (CID 139519818) is 1-[4-[10-dibenzofuran-3-yl-2-[10-dibenzothiophen-2-yl-9-[4-(2-phenylbenzimidazol-1-yl)phenyl]anthracen-2-yl]anthracen-9-yl]phenyl]-2-ethylbenzimidazole.
What is the SMILES notation for 1-[4-[10-dibenzofuran-3-yl-2-[10-dibenzothiophen-2-yl-9-[4-(2-phenylbenzimidazol-1-yl)phenyl]anthracen-2-yl]anthracen-9-yl]phenyl]-2-ethylbenzimidazole?
The canonical SMILES for 1-[4-[10-dibenzofuran-3-yl-2-[10-dibenzothiophen-2-yl-9-[4-(2-phenylbenzimidazol-1-yl)phenyl]anthracen-2-yl]anthracen-9-yl]phenyl]-2-ethylbenzimidazole is CCc1nc2ccccc2n1-c1ccc(-c2c3ccccc3c(-c3ccc4c(c3)oc3ccccc34)c3ccc(-c4ccc5c(-c6ccc7sc8ccccc8c7c6)c6ccccc6c(-c6ccc(-n7c(-c8ccccc8)nc8ccccc87)cc6)c5c4)cc23)cc1.
What is the InChIKey of 1-[4-[10-dibenzofuran-3-yl-2-[10-dibenzothiophen-2-yl-9-[4-(2-phenylbenzimidazol-1-yl)phenyl]anthracen-2-yl]anthracen-9-yl]phenyl]-2-ethylbenzimidazole?
The InChIKey is UQHPHQRNZGLIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H54N4OS/c1-2-81-87-73-26-12-14-28-75(73)89(81)59-40-32-52(33-41-59)82-65-23-7-9-25-67(65)85(58-38-44-62-61-20-10-16-30-77(61)91-78(62)51-58)69-46-37-56(49-72(69)82)55-36-45-68-71(48-55)83(53-34-42-60(43-35-53)90-76-29-15-13-27-74(76)88-86(90)54-18-4-3-5-19-54)64-22-6-8-24-66(64)84(68)57-39-47-80-70(50-57)63-21-11-17-31-79(63)92-80/h3-51H,2H2,1H3.
What are the key properties of 1-[4-[10-dibenzofuran-3-yl-2-[10-dibenzothiophen-2-yl-9-[4-(2-phenylbenzimidazol-1-yl)phenyl]anthracen-2-yl]anthracen-9-yl]phenyl]-2-ethylbenzimidazole?
1-[4-[10-dibenzofuran-3-yl-2-[10-dibenzothiophen-2-yl-9-[4-(2-phenylbenzimidazol-1-yl)phenyl]anthracen-2-yl]anthracen-9-yl]phenyl]-2-ethylbenzimidazole 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-3-yl-2-[10-dibenzothiophen-2-yl-9-[4-(2-phenylbenzimidazol-1-yl)phenyl]anthracen-2-yl]anthracen-9-yl]phenyl]-2-ethylbenzimidazole is sourced from PubChem (CID 139519818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).