5-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,15,17,19-octaen-5-yl)phenyl]-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,15,17,19-octaene

C42H28N2O4 — CID 134552122

IUPAC5-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,15,17,19-octaen-5-yl)phenyl]-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,15,17,19-octaene
SMILESC1=CC2Oc3ccccc3N3c4ccc(-c5cccc(-c6ccc7c(c6)OC6=CC=CC8Oc9ccccc9N7C68)c5)cc4OC(=C1)C23
InChIInChI=1S/C42H28N2O4/c1-3-12-33-29(10-1)43-31-20-18-27(23-39(31)47-37-16-6-14-35(45-33)41(37)43)25-8-5-9-26(22-25)28-19-21-32-40(24-28)48-38-17-7-15-36-42(38)44(32)30-11-2-4-13-34(30)46-36/h1-24,35-36,41-42H
InChIKeyJPDSZWCCKHBOTK-UHFFFAOYSA-N
MW624.70 g/mol
LogP9.25
Rot. Bonds2

About 5-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,15,17,19-octaen-5-yl)phenyl]-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,15,17,19-octaene

5-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,15,17,19-octaen-5-yl)phenyl]-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,15,17,19-octaene (PubChem CID 134552122) has the molecular formula C42H28N2O4 and a molecular weight of 624.70 g/mol. Its IUPAC name is 5-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,15,17,19-octaen-5-yl)phenyl]-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,15,17,19-octaene.

Molecular Properties

Compound Name5-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,15,17,19-octaen-5-yl)phenyl]-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,15,17,19-octaene
PubChem CID134552122
Molecular FormulaC42H28N2O4
Molecular Weight624.70 g/mol
Exact Mass624.20
IUPAC Name5-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,15,17,19-octaen-5-yl)phenyl]-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,15,17,19-octaene
SMILESC1=CC2Oc3ccccc3N3c4ccc(-c5cccc(-c6ccc7c(c6)OC6=CC=CC8Oc9ccccc9N7C68)c5)cc4OC(=C1)C23
InChIInChI=1S/C42H28N2O4/c1-3-12-33-29(10-1)43-31-20-18-27(23-39(31)47-37-16-6-14-35(45-33)41(37)43)25-8-5-9-26(22-25)28-19-21-32-40(24-28)48-38-17-7-15-36-42(38)44(32)30-11-2-4-13-34(30)46-36/h1-24,35-36,41-42H
InChIKeyJPDSZWCCKHBOTK-UHFFFAOYSA-N
XLogP9.25
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.70
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,15,17,19-octaen-5-yl)phenyl]-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,15,17,19-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,15,17,19-octaen-5-yl)phenyl]-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,15,17,19-octaene?
The IUPAC name of 5-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,15,17,19-octaen-5-yl)phenyl]-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,15,17,19-octaene (CID 134552122) is 5-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,15,17,19-octaen-5-yl)phenyl]-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,15,17,19-octaene.
What is the SMILES notation for 5-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,15,17,19-octaen-5-yl)phenyl]-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,15,17,19-octaene?
The canonical SMILES for 5-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,15,17,19-octaen-5-yl)phenyl]-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,15,17,19-octaene is C1=CC2Oc3ccccc3N3c4ccc(-c5cccc(-c6ccc7c(c6)OC6=CC=CC8Oc9ccccc9N7C68)c5)cc4OC(=C1)C23.
What is the InChIKey of 5-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,15,17,19-octaen-5-yl)phenyl]-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,15,17,19-octaene?
The InChIKey is JPDSZWCCKHBOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N2O4/c1-3-12-33-29(10-1)43-31-20-18-27(23-39(31)47-37-16-6-14-35(45-33)41(37)43)25-8-5-9-26(22-25)28-19-21-32-40(24-28)48-38-17-7-15-36-42(38)44(32)30-11-2-4-13-34(30)46-36/h1-24,35-36,41-42H.
What are the key properties of 5-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,15,17,19-octaen-5-yl)phenyl]-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,15,17,19-octaene?
5-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,15,17,19-octaen-5-yl)phenyl]-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,15,17,19-octaene has a molecular weight of 624.70 g/mol, XLogP of 9.25, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,15,17,19-octaen-5-yl)phenyl]-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,15,17,19-octaene is sourced from PubChem (CID 134552122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).