2-ethyl-1-[4-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]-4,5-dihydrobenzimidazole

C45H32N2O — CID 163531879

IUPAC2-ethyl-1-[4-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]-4,5-dihydrobenzimidazole
SMILESCCc1nc2c(n1-c1ccc(-c3c4ccccc4c(-c4ccc5oc6cc7ccccc7cc6c5c4)c4ccccc34)cc1)C=CCC2
InChIInChI=1S/C45H32N2O/c1-2-43-46-39-17-9-10-18-40(39)47(43)32-22-19-28(20-23-32)44-33-13-5-7-15-35(33)45(36-16-8-6-14-34(36)44)31-21-24-41-37(26-31)38-25-29-11-3-4-12-30(29)27-42(38)48-41/h3-8,10-16,18-27H,2,9,17H2,1H3
InChIKeyDTRHPSDEZPMOKI-UHFFFAOYSA-N
MW616.76 g/mol
LogP12.09
Rot. Bonds4

About 2-ethyl-1-[4-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]-4,5-dihydrobenzimidazole

2-ethyl-1-[4-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]-4,5-dihydrobenzimidazole (PubChem CID 163531879) has the molecular formula C45H32N2O and a molecular weight of 616.76 g/mol. Its IUPAC name is 2-ethyl-1-[4-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]-4,5-dihydrobenzimidazole.

Molecular Properties

Compound Name2-ethyl-1-[4-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]-4,5-dihydrobenzimidazole
PubChem CID163531879
Molecular FormulaC45H32N2O
Molecular Weight616.76 g/mol
Exact Mass616.25
IUPAC Name2-ethyl-1-[4-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]-4,5-dihydrobenzimidazole
SMILESCCc1nc2c(n1-c1ccc(-c3c4ccccc4c(-c4ccc5oc6cc7ccccc7cc6c5c4)c4ccccc34)cc1)C=CCC2
InChIInChI=1S/C45H32N2O/c1-2-43-46-39-17-9-10-18-40(39)47(43)32-22-19-28(20-23-32)44-33-13-5-7-15-35(33)45(36-16-8-6-14-34(36)44)31-21-24-41-37(26-31)38-25-29-11-3-4-12-30(29)27-42(38)48-41/h3-8,10-16,18-27H,2,9,17H2,1H3
InChIKeyDTRHPSDEZPMOKI-UHFFFAOYSA-N
XLogP12.09
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.76
LogP ≤ 512.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-1-[4-[10-[(4-phenylphenyl)methyl]anthracen-9-yl]phenyl]-4,5-dihydrobenzimidazole
CID 155420229
2-methyl-1-[4-(10-naphtho[2,3-b][1]benzofuran-3-ylanthracen-9-yl)phenyl]benzimidazole
CID 134487962
CID 165025337
CID 165025337
1-[3-(3,5-diphenylphenyl)phenyl]-2-ethyl-4,5-dihydrobenzimidazole
CID 170020491
2-[4-[10-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]anthracen-9-yl]phenyl]-1-ethyl-4,5-dihydrobenzimidazole
CID 145383090
7-[4-(10-dibenzofuran-2-ylanthracen-9-yl)phenyl]-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 130188835
2-[4-(10-phenylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzofuran
CID 90433351
2-(3,10-diphenylanthracen-9-yl)naphtho[2,3-b][1]benzofuran
CID 118402744
7-(10-dibenzofuran-2-ylanthracen-9-yl)-3,24-dioxahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14,16,18,20,22-undecaene
CID 130190316
2-[10-(4-phenylnaphthalen-1-yl)-1,2-dihydroanthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 174167803
2-[4-[9,10-bis(naphtho[2,3-b][1]benzofuran-2-yl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole
CID 118503477
6-(10-phenyl-2,3-dihydroanthracen-9-yl)-10,22-dioxahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4(9),5,7,11,13,15(23),16,18,20-undecaene
CID 130212306

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[4-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]-4,5-dihydrobenzimidazole?
The IUPAC name of 2-ethyl-1-[4-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]-4,5-dihydrobenzimidazole (CID 163531879) is 2-ethyl-1-[4-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]-4,5-dihydrobenzimidazole.
What is the SMILES notation for 2-ethyl-1-[4-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]-4,5-dihydrobenzimidazole?
The canonical SMILES for 2-ethyl-1-[4-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]-4,5-dihydrobenzimidazole is CCc1nc2c(n1-c1ccc(-c3c4ccccc4c(-c4ccc5oc6cc7ccccc7cc6c5c4)c4ccccc34)cc1)C=CCC2.
What is the InChIKey of 2-ethyl-1-[4-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]-4,5-dihydrobenzimidazole?
The InChIKey is DTRHPSDEZPMOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32N2O/c1-2-43-46-39-17-9-10-18-40(39)47(43)32-22-19-28(20-23-32)44-33-13-5-7-15-35(33)45(36-16-8-6-14-34(36)44)31-21-24-41-37(26-31)38-25-29-11-3-4-12-30(29)27-42(38)48-41/h3-8,10-16,18-27H,2,9,17H2,1H3.
What are the key properties of 2-ethyl-1-[4-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]-4,5-dihydrobenzimidazole?
2-ethyl-1-[4-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]-4,5-dihydrobenzimidazole has a molecular weight of 616.76 g/mol, XLogP of 12.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[4-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]-4,5-dihydrobenzimidazole is sourced from PubChem (CID 163531879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).