5-[3-(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene

C42H24N2OS — CID 138612477

IUPAC5-[3-(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
SMILESc1cc(-c2ccc3c(c2)c2cccc4c2n3-c2ccccc2O4)cc(-c2ccc3c(c2)c2cccc4c2n3-c2ccccc2S4)c1
InChIInChI=1S/C42H24N2OS/c1-3-14-37-35(12-1)43-33-20-18-27(23-31(33)29-10-6-15-38(45-37)41(29)43)25-8-5-9-26(22-25)28-19-21-34-32(24-28)30-11-7-17-40-42(30)44(34)36-13-2-4-16-39(36)46-40/h1-24H
InChIKeyVVBUWZSTMXDLLM-UHFFFAOYSA-N
MW604.73 g/mol
LogP11.79
Rot. Bonds2

About 5-[3-(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene

5-[3-(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene (PubChem CID 138612477) has the molecular formula C42H24N2OS and a molecular weight of 604.73 g/mol. Its IUPAC name is 5-[3-(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene.

Molecular Properties

Compound Name5-[3-(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
PubChem CID138612477
Molecular FormulaC42H24N2OS
Molecular Weight604.73 g/mol
Exact Mass604.16
IUPAC Name5-[3-(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
SMILESc1cc(-c2ccc3c(c2)c2cccc4c2n3-c2ccccc2O4)cc(-c2ccc3c(c2)c2cccc4c2n3-c2ccccc2S4)c1
InChIInChI=1S/C42H24N2OS/c1-3-14-37-35(12-1)43-33-20-18-27(23-31(33)29-10-6-15-38(45-37)41(29)43)25-8-5-9-26(22-25)28-19-21-34-32(24-28)30-11-7-17-40-42(30)44(34)36-13-2-4-16-39(36)46-40/h1-24H
InChIKeyVVBUWZSTMXDLLM-UHFFFAOYSA-N
XLogP11.79
TPSA19.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.73
LogP ≤ 511.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-[3-(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?
The IUPAC name of 5-[3-(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene (CID 138612477) is 5-[3-(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene.
What is the SMILES notation for 5-[3-(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?
The canonical SMILES for 5-[3-(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene is c1cc(-c2ccc3c(c2)c2cccc4c2n3-c2ccccc2O4)cc(-c2ccc3c(c2)c2cccc4c2n3-c2ccccc2S4)c1.
What is the InChIKey of 5-[3-(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?
The InChIKey is VVBUWZSTMXDLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N2OS/c1-3-14-37-35(12-1)43-33-20-18-27(23-31(33)29-10-6-15-38(45-37)41(29)43)25-8-5-9-26(22-25)28-19-21-34-32(24-28)30-11-7-17-40-42(30)44(34)36-13-2-4-16-39(36)46-40/h1-24H.
What are the key properties of 5-[3-(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?
5-[3-(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene has a molecular weight of 604.73 g/mol, XLogP of 11.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene is sourced from PubChem (CID 138612477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).