14-dibenzothiophen-2-yl-11-[4-(1-phenylbenzimidazol-2-yl)phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene

C50H29N3OS — CID 138513157

IUPAC14-dibenzothiophen-2-yl-11-[4-(1-phenylbenzimidazol-2-yl)phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
SMILESc1ccc(-n2c(-c3ccc(-c4cc5c(-c6ccc7sc8ccccc8c7c6)nc6ccccc6c5c5c4oc4ccccc45)cc3)nc3ccccc32)cc1
InChIInChI=1S/C50H29N3OS/c1-2-12-33(13-3-1)53-42-19-9-8-18-41(42)52-50(53)31-24-22-30(23-25-31)37-29-39-46(47-36-16-5-10-20-43(36)54-49(37)47)35-15-4-7-17-40(35)51-48(39)32-26-27-45-38(28-32)34-14-6-11-21-44(34)55-45/h1-29H
InChIKeyAKBXLYNQBSGHRB-UHFFFAOYSA-N
MW719.87 g/mol
LogP14.00
Rot. Bonds4

About 14-dibenzothiophen-2-yl-11-[4-(1-phenylbenzimidazol-2-yl)phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene

14-dibenzothiophen-2-yl-11-[4-(1-phenylbenzimidazol-2-yl)phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene (PubChem CID 138513157) has the molecular formula C50H29N3OS and a molecular weight of 719.87 g/mol. Its IUPAC name is 14-dibenzothiophen-2-yl-11-[4-(1-phenylbenzimidazol-2-yl)phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene.

Molecular Properties

Compound Name14-dibenzothiophen-2-yl-11-[4-(1-phenylbenzimidazol-2-yl)phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
PubChem CID138513157
Molecular FormulaC50H29N3OS
Molecular Weight719.87 g/mol
Exact Mass719.20
IUPAC Name14-dibenzothiophen-2-yl-11-[4-(1-phenylbenzimidazol-2-yl)phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
SMILESc1ccc(-n2c(-c3ccc(-c4cc5c(-c6ccc7sc8ccccc8c7c6)nc6ccccc6c5c5c4oc4ccccc45)cc3)nc3ccccc32)cc1
InChIInChI=1S/C50H29N3OS/c1-2-12-33(13-3-1)53-42-19-9-8-18-41(42)52-50(53)31-24-22-30(23-25-31)37-29-39-46(47-36-16-5-10-20-43(36)54-49(37)47)35-15-4-7-17-40(35)51-48(39)32-26-27-45-38(28-32)34-14-6-11-21-44(34)55-45/h1-29H
InChIKeyAKBXLYNQBSGHRB-UHFFFAOYSA-N
XLogP14.00
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.87
LogP ≤ 514.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 14-dibenzothiophen-2-yl-11-[4-(1-phenylbenzimidazol-2-yl)phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?
The IUPAC name of 14-dibenzothiophen-2-yl-11-[4-(1-phenylbenzimidazol-2-yl)phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene (CID 138513157) is 14-dibenzothiophen-2-yl-11-[4-(1-phenylbenzimidazol-2-yl)phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene.
What is the SMILES notation for 14-dibenzothiophen-2-yl-11-[4-(1-phenylbenzimidazol-2-yl)phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?
The canonical SMILES for 14-dibenzothiophen-2-yl-11-[4-(1-phenylbenzimidazol-2-yl)phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene is c1ccc(-n2c(-c3ccc(-c4cc5c(-c6ccc7sc8ccccc8c7c6)nc6ccccc6c5c5c4oc4ccccc45)cc3)nc3ccccc32)cc1.
What is the InChIKey of 14-dibenzothiophen-2-yl-11-[4-(1-phenylbenzimidazol-2-yl)phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?
The InChIKey is AKBXLYNQBSGHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29N3OS/c1-2-12-33(13-3-1)53-42-19-9-8-18-41(42)52-50(53)31-24-22-30(23-25-31)37-29-39-46(47-36-16-5-10-20-43(36)54-49(37)47)35-15-4-7-17-40(35)51-48(39)32-26-27-45-38(28-32)34-14-6-11-21-44(34)55-45/h1-29H.
What are the key properties of 14-dibenzothiophen-2-yl-11-[4-(1-phenylbenzimidazol-2-yl)phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?
14-dibenzothiophen-2-yl-11-[4-(1-phenylbenzimidazol-2-yl)phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene has a molecular weight of 719.87 g/mol, XLogP of 14.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-dibenzothiophen-2-yl-11-[4-(1-phenylbenzimidazol-2-yl)phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene is sourced from PubChem (CID 138513157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).