10-tert-butyl-5-[2-(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-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

C46H32N2O2 — CID 67967993

IUPAC10-tert-butyl-5-[2-(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-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
SMILESCC(C)(C)c1cc2c3c(c1)c1cc(-c4ccccc4-c4ccc5c(c4)c4cccc6c4n5-c4ccccc4O6)ccc1n3-c1ccccc1O2
InChIInChI=1S/C46H32N2O2/c1-46(2,3)29-25-35-34-24-28(20-22-37(34)48-39-15-7-9-17-41(39)50-43(26-29)45(35)48)31-12-5-4-11-30(31)27-19-21-36-33(23-27)32-13-10-18-42-44(32)47(36)38-14-6-8-16-40(38)49-42/h4-26H,1-3H3
InChIKeyMVUHHYWDWNZZEB-UHFFFAOYSA-N
MW644.77 g/mol
LogP12.72
Rot. Bonds2

About 10-tert-butyl-5-[2-(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-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

10-tert-butyl-5-[2-(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-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 67967993) has the molecular formula C46H32N2O2 and a molecular weight of 644.77 g/mol. Its IUPAC name is 10-tert-butyl-5-[2-(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-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 Name10-tert-butyl-5-[2-(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-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 CID67967993
Molecular FormulaC46H32N2O2
Molecular Weight644.77 g/mol
Exact Mass644.25
IUPAC Name10-tert-butyl-5-[2-(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-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
SMILESCC(C)(C)c1cc2c3c(c1)c1cc(-c4ccccc4-c4ccc5c(c4)c4cccc6c4n5-c4ccccc4O6)ccc1n3-c1ccccc1O2
InChIInChI=1S/C46H32N2O2/c1-46(2,3)29-25-35-34-24-28(20-22-37(34)48-39-15-7-9-17-41(39)50-43(26-29)45(35)48)31-12-5-4-11-30(31)27-19-21-36-33(23-27)32-13-10-18-42-44(32)47(36)38-14-6-8-16-40(38)49-42/h4-26H,1-3H3
InChIKeyMVUHHYWDWNZZEB-UHFFFAOYSA-N
XLogP12.72
TPSA28.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.77
LogP ≤ 512.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 10-tert-butyl-5-[2-(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-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 10-tert-butyl-5-[2-(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-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 10-tert-butyl-5-[2-(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-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 67967993) is 10-tert-butyl-5-[2-(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-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 10-tert-butyl-5-[2-(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-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 10-tert-butyl-5-[2-(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-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 CC(C)(C)c1cc2c3c(c1)c1cc(-c4ccccc4-c4ccc5c(c4)c4cccc6c4n5-c4ccccc4O6)ccc1n3-c1ccccc1O2.
What is the InChIKey of 10-tert-butyl-5-[2-(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-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 MVUHHYWDWNZZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32N2O2/c1-46(2,3)29-25-35-34-24-28(20-22-37(34)48-39-15-7-9-17-41(39)50-43(26-29)45(35)48)31-12-5-4-11-30(31)27-19-21-36-33(23-27)32-13-10-18-42-44(32)47(36)38-14-6-8-16-40(38)49-42/h4-26H,1-3H3.
What are the key properties of 10-tert-butyl-5-[2-(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-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?
10-tert-butyl-5-[2-(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-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 644.77 g/mol, XLogP of 12.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-tert-butyl-5-[2-(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-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 67967993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).