14-dibenzofuran-2-yl-11-(1,10-phenanthrolin-2-yl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene

C43H23N3OS — CID 138513558

IUPAC14-dibenzofuran-2-yl-11-(1,10-phenanthrolin-2-yl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
SMILESc1cnc2c(c1)ccc1ccc(-c3cc4c(-c5ccc6oc7ccccc7c6c5)nc5ccccc5c4c4c3sc3ccccc34)nc12
InChIInChI=1S/C43H23N3OS/c1-4-12-33-28(10-1)38-32(40(45-33)26-18-20-36-30(22-26)27-9-2-5-13-35(27)47-36)23-31(43-39(38)29-11-3-6-14-37(29)48-43)34-19-17-25-16-15-24-8-7-21-44-41(24)42(25)46-34/h1-23H
InChIKeyHMGVSQUYXGBVRC-UHFFFAOYSA-N
MW629.74 g/mol
LogP12.09
Rot. Bonds2

About 14-dibenzofuran-2-yl-11-(1,10-phenanthrolin-2-yl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene

14-dibenzofuran-2-yl-11-(1,10-phenanthrolin-2-yl)-9-thia-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 138513558) has the molecular formula C43H23N3OS and a molecular weight of 629.74 g/mol. Its IUPAC name is 14-dibenzofuran-2-yl-11-(1,10-phenanthrolin-2-yl)-9-thia-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-dibenzofuran-2-yl-11-(1,10-phenanthrolin-2-yl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
PubChem CID138513558
Molecular FormulaC43H23N3OS
Molecular Weight629.74 g/mol
Exact Mass629.16
IUPAC Name14-dibenzofuran-2-yl-11-(1,10-phenanthrolin-2-yl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
SMILESc1cnc2c(c1)ccc1ccc(-c3cc4c(-c5ccc6oc7ccccc7c6c5)nc5ccccc5c4c4c3sc3ccccc34)nc12
InChIInChI=1S/C43H23N3OS/c1-4-12-33-28(10-1)38-32(40(45-33)26-18-20-36-30(22-26)27-9-2-5-13-35(27)47-36)23-31(43-39(38)29-11-3-6-14-37(29)48-43)34-19-17-25-16-15-24-8-7-21-44-41(24)42(25)46-34/h1-23H
InChIKeyHMGVSQUYXGBVRC-UHFFFAOYSA-N
XLogP12.09
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.74
LogP ≤ 512.09
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-dibenzofuran-2-yl-11-(1,10-phenanthrolin-2-yl)-9-thia-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-dibenzofuran-2-yl-11-(1,10-phenanthrolin-2-yl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene (CID 138513558) is 14-dibenzofuran-2-yl-11-(1,10-phenanthrolin-2-yl)-9-thia-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-dibenzofuran-2-yl-11-(1,10-phenanthrolin-2-yl)-9-thia-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-dibenzofuran-2-yl-11-(1,10-phenanthrolin-2-yl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene is c1cnc2c(c1)ccc1ccc(-c3cc4c(-c5ccc6oc7ccccc7c6c5)nc5ccccc5c4c4c3sc3ccccc34)nc12.
What is the InChIKey of 14-dibenzofuran-2-yl-11-(1,10-phenanthrolin-2-yl)-9-thia-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 HMGVSQUYXGBVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H23N3OS/c1-4-12-33-28(10-1)38-32(40(45-33)26-18-20-36-30(22-26)27-9-2-5-13-35(27)47-36)23-31(43-39(38)29-11-3-6-14-37(29)48-43)34-19-17-25-16-15-24-8-7-21-44-41(24)42(25)46-34/h1-23H.
What are the key properties of 14-dibenzofuran-2-yl-11-(1,10-phenanthrolin-2-yl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?
14-dibenzofuran-2-yl-11-(1,10-phenanthrolin-2-yl)-9-thia-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 629.74 g/mol, XLogP of 12.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-dibenzofuran-2-yl-11-(1,10-phenanthrolin-2-yl)-9-thia-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 138513558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).