18-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-21-oxa-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene

C42H24N2OS — CID 137456646

IUPAC18-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-21-oxa-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
SMILESc1cc(-c2cccc(-c3cccc4c3sc3ccccc34)c2)cc(-c2cnc3c(n2)oc2c4ccccc4c4ccccc4c32)c1
InChIInChI=1S/C42H24N2OS/c1-3-17-33-30(14-1)31-15-2-4-18-34(31)40-38(33)39-42(45-40)44-36(24-43-39)28-13-8-11-26(23-28)25-10-7-12-27(22-25)29-19-9-20-35-32-16-5-6-21-37(32)46-41(29)35/h1-24H
InChIKeyJXCQZLJGFZFRCF-UHFFFAOYSA-N
MW604.73 g/mol
LogP12.05
Rot. Bonds3

About 18-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-21-oxa-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene

18-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-21-oxa-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene (PubChem CID 137456646) has the molecular formula C42H24N2OS and a molecular weight of 604.73 g/mol. Its IUPAC name is 18-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-21-oxa-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene.

Molecular Properties

Compound Name18-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-21-oxa-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
PubChem CID137456646
Molecular FormulaC42H24N2OS
Molecular Weight604.73 g/mol
Exact Mass604.16
IUPAC Name18-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-21-oxa-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
SMILESc1cc(-c2cccc(-c3cccc4c3sc3ccccc34)c2)cc(-c2cnc3c(n2)oc2c4ccccc4c4ccccc4c32)c1
InChIInChI=1S/C42H24N2OS/c1-3-17-33-30(14-1)31-15-2-4-18-34(31)40-38(33)39-42(45-40)44-36(24-43-39)28-13-8-11-26(23-28)25-10-7-12-27(22-25)29-19-9-20-35-32-16-5-6-21-37(32)46-41(29)35/h1-24H
InChIKeyJXCQZLJGFZFRCF-UHFFFAOYSA-N
XLogP12.05
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.73
LogP ≤ 512.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 18-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-21-oxa-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene?
The IUPAC name of 18-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-21-oxa-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene (CID 137456646) is 18-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-21-oxa-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene.
What is the SMILES notation for 18-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-21-oxa-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene?
The canonical SMILES for 18-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-21-oxa-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene is c1cc(-c2cccc(-c3cccc4c3sc3ccccc34)c2)cc(-c2cnc3c(n2)oc2c4ccccc4c4ccccc4c32)c1.
What is the InChIKey of 18-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-21-oxa-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene?
The InChIKey is JXCQZLJGFZFRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N2OS/c1-3-17-33-30(14-1)31-15-2-4-18-34(31)40-38(33)39-42(45-40)44-36(24-43-39)28-13-8-11-26(23-28)25-10-7-12-27(22-25)29-19-9-20-35-32-16-5-6-21-37(32)46-41(29)35/h1-24H.
What are the key properties of 18-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-21-oxa-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene?
18-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-21-oxa-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene has a molecular weight of 604.73 g/mol, XLogP of 12.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-21-oxa-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene is sourced from PubChem (CID 137456646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).