10-[2,7-ditert-butyl-9-(14-oxo-9-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl)xanthen-9-yl]-9-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-14-one

C57H44N2O3 — CID 140824273

IUPAC10-[2,7-ditert-butyl-9-(14-oxo-9-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl)xanthen-9-yl]-9-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-14-one
SMILESCC(C)(C)c1ccc2c(c1)C(c1ccc3c(=O)c4ccccc4c4ccccc4c3n1)(c1ccc3c(=O)c4ccccc4c4ccccc4c3n1)c1cc(C(C)(C)C)ccc1O2
InChIInChI=1S/C57H44N2O3/c1-55(2,3)33-23-27-47-45(31-33)57(46-32-34(56(4,5)6)24-28-48(46)62-47,49-29-25-43-51(58-49)39-19-11-7-15-35(39)37-17-9-13-21-41(37)53(43)60)50-30-26-44-52(59-50)40-20-12-8-16-36(40)38-18-10-14-22-42(38)54(44)61/h7-32H,1-6H3
InChIKeyOYBZOAJNQVNUDQ-UHFFFAOYSA-N
MW804.99 g/mol
LogP13.20
Rot. Bonds2

About 10-[2,7-ditert-butyl-9-(14-oxo-9-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl)xanthen-9-yl]-9-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-14-one

10-[2,7-ditert-butyl-9-(14-oxo-9-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl)xanthen-9-yl]-9-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-14-one (PubChem CID 140824273) has the molecular formula C57H44N2O3 and a molecular weight of 804.99 g/mol. Its IUPAC name is 10-[2,7-ditert-butyl-9-(14-oxo-9-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl)xanthen-9-yl]-9-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-14-one.

Molecular Properties

Compound Name10-[2,7-ditert-butyl-9-(14-oxo-9-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl)xanthen-9-yl]-9-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-14-one
PubChem CID140824273
Molecular FormulaC57H44N2O3
Molecular Weight804.99 g/mol
Exact Mass804.34
IUPAC Name10-[2,7-ditert-butyl-9-(14-oxo-9-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl)xanthen-9-yl]-9-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-14-one
SMILESCC(C)(C)c1ccc2c(c1)C(c1ccc3c(=O)c4ccccc4c4ccccc4c3n1)(c1ccc3c(=O)c4ccccc4c4ccccc4c3n1)c1cc(C(C)(C)C)ccc1O2
InChIInChI=1S/C57H44N2O3/c1-55(2,3)33-23-27-47-45(31-33)57(46-32-34(56(4,5)6)24-28-48(46)62-47,49-29-25-43-51(58-49)39-19-11-7-15-35(39)37-17-9-13-21-41(37)53(43)60)50-30-26-44-52(59-50)40-20-12-8-16-36(40)38-18-10-14-22-42(38)54(44)61/h7-32H,1-6H3
InChIKeyOYBZOAJNQVNUDQ-UHFFFAOYSA-N
XLogP13.20
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.99
LogP ≤ 513.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 10-[2,7-ditert-butyl-9-(14-oxo-9-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl)xanthen-9-yl]-9-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[2,7-ditert-butyl-9-(14-oxo-9-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl)xanthen-9-yl]-9-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-14-one?
The IUPAC name of 10-[2,7-ditert-butyl-9-(14-oxo-9-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl)xanthen-9-yl]-9-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-14-one (CID 140824273) is 10-[2,7-ditert-butyl-9-(14-oxo-9-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl)xanthen-9-yl]-9-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-14-one.
What is the SMILES notation for 10-[2,7-ditert-butyl-9-(14-oxo-9-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl)xanthen-9-yl]-9-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-14-one?
The canonical SMILES for 10-[2,7-ditert-butyl-9-(14-oxo-9-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl)xanthen-9-yl]-9-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-14-one is CC(C)(C)c1ccc2c(c1)C(c1ccc3c(=O)c4ccccc4c4ccccc4c3n1)(c1ccc3c(=O)c4ccccc4c4ccccc4c3n1)c1cc(C(C)(C)C)ccc1O2.
What is the InChIKey of 10-[2,7-ditert-butyl-9-(14-oxo-9-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl)xanthen-9-yl]-9-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-14-one?
The InChIKey is OYBZOAJNQVNUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H44N2O3/c1-55(2,3)33-23-27-47-45(31-33)57(46-32-34(56(4,5)6)24-28-48(46)62-47,49-29-25-43-51(58-49)39-19-11-7-15-35(39)37-17-9-13-21-41(37)53(43)60)50-30-26-44-52(59-50)40-20-12-8-16-36(40)38-18-10-14-22-42(38)54(44)61/h7-32H,1-6H3.
What are the key properties of 10-[2,7-ditert-butyl-9-(14-oxo-9-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl)xanthen-9-yl]-9-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-14-one?
10-[2,7-ditert-butyl-9-(14-oxo-9-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl)xanthen-9-yl]-9-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-14-one has a molecular weight of 804.99 g/mol, XLogP of 13.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2,7-ditert-butyl-9-(14-oxo-9-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl)xanthen-9-yl]-9-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-14-one is sourced from PubChem (CID 140824273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).