14-[4-(1-ethylbenzimidazol-2-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene

C34H23N3O — CID 129123636

IUPAC14-[4-(1-ethylbenzimidazol-2-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
SMILESCCn1c(-c2ccc(-c3nc4ccccc4c4c3ccc3c5ccccc5oc34)cc2)nc2ccccc21
InChIInChI=1S/C34H23N3O/c1-2-37-29-13-7-6-12-28(29)36-34(37)22-17-15-21(16-18-22)32-26-20-19-24-23-9-4-8-14-30(23)38-33(24)31(26)25-10-3-5-11-27(25)35-32/h3-20H,2H2,1H3
InChIKeyHKOCCGPXGSQBMX-UHFFFAOYSA-N
MW489.58 g/mol
LogP8.99
Rot. Bonds3

About 14-[4-(1-ethylbenzimidazol-2-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene

14-[4-(1-ethylbenzimidazol-2-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene (PubChem CID 129123636) has the molecular formula C34H23N3O and a molecular weight of 489.58 g/mol. Its IUPAC name is 14-[4-(1-ethylbenzimidazol-2-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene.

Molecular Properties

Compound Name14-[4-(1-ethylbenzimidazol-2-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
PubChem CID129123636
Molecular FormulaC34H23N3O
Molecular Weight489.58 g/mol
Exact Mass489.18
IUPAC Name14-[4-(1-ethylbenzimidazol-2-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
SMILESCCn1c(-c2ccc(-c3nc4ccccc4c4c3ccc3c5ccccc5oc34)cc2)nc2ccccc21
InChIInChI=1S/C34H23N3O/c1-2-37-29-13-7-6-12-28(29)36-34(37)22-17-15-21(16-18-22)32-26-20-19-24-23-9-4-8-14-30(23)38-33(24)31(26)25-10-3-5-11-27(25)35-32/h3-20H,2H2,1H3
InChIKeyHKOCCGPXGSQBMX-UHFFFAOYSA-N
XLogP8.99
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 14-[4-(1-ethylbenzimidazol-2-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene with MolForge

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Related Compounds

14-[4-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123139
14-[4-[3-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123411
14-[3-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123629
1-ethyl-2-(4-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-4-ylphenyl)benzimidazole
CID 122627125
2-(4-dibenzofuran-4-ylphenyl)-1-propylbenzimidazole
CID 58309516
14-(3-methylphenyl)-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 146231120
12-[4-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-[1]benzofuro[2,3-i]phenanthridine
CID 129122960
N-[4-(3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]-N-phenyldibenzofuran-3-amine
CID 129123934
6-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-[1]benzofuro[2,3-c]quinoline
CID 129085901
14-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123553
14-[4-[4-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129124541
1-ethyl-2-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 171405751

Frequently Asked Questions

What is the IUPAC name of 14-[4-(1-ethylbenzimidazol-2-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?
The IUPAC name of 14-[4-(1-ethylbenzimidazol-2-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene (CID 129123636) is 14-[4-(1-ethylbenzimidazol-2-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene.
What is the SMILES notation for 14-[4-(1-ethylbenzimidazol-2-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?
The canonical SMILES for 14-[4-(1-ethylbenzimidazol-2-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene is CCn1c(-c2ccc(-c3nc4ccccc4c4c3ccc3c5ccccc5oc34)cc2)nc2ccccc21.
What is the InChIKey of 14-[4-(1-ethylbenzimidazol-2-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?
The InChIKey is HKOCCGPXGSQBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23N3O/c1-2-37-29-13-7-6-12-28(29)36-34(37)22-17-15-21(16-18-22)32-26-20-19-24-23-9-4-8-14-30(23)38-33(24)31(26)25-10-3-5-11-27(25)35-32/h3-20H,2H2,1H3.
What are the key properties of 14-[4-(1-ethylbenzimidazol-2-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?
14-[4-(1-ethylbenzimidazol-2-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene has a molecular weight of 489.58 g/mol, XLogP of 8.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[4-(1-ethylbenzimidazol-2-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene is sourced from PubChem (CID 129123636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).