2-[2,7-ditert-butyl-9-(6-oxo-5-phenylbenzo[h][1,5]naphthyridin-2-yl)xanthen-9-yl]-5-phenylbenzo[c][1,5]naphthyridin-6-one

C57H46N4O3 — CID 140824291

IUPAC2-[2,7-ditert-butyl-9-(6-oxo-5-phenylbenzo[h][1,5]naphthyridin-2-yl)xanthen-9-yl]-5-phenylbenzo[c][1,5]naphthyridin-6-one
SMILESCC(C)(C)c1ccc2c(c1)C(c1ccc3c(n1)c1ccccc1c(=O)n3-c1ccccc1)(c1ccc3c(n1)c1ccccc1c(=O)n3-c1ccccc1)c1cc(C(C)(C)C)ccc1O2
InChIInChI=1S/C57H46N4O3/c1-55(2,3)35-25-29-47-43(33-35)57(44-34-36(56(4,5)6)26-30-48(44)64-47,49-31-27-45-51(58-49)39-21-13-15-23-41(39)53(62)60(45)37-17-9-7-10-18-37)50-32-28-46-52(59-50)40-22-14-16-24-42(40)54(63)61(46)38-19-11-8-12-20-38/h7-34H,1-6H3
InChIKeyCXKSKXNBUVSZJS-UHFFFAOYSA-N
MW835.02 g/mol
LogP12.47
Rot. Bonds4

About 2-[2,7-ditert-butyl-9-(6-oxo-5-phenylbenzo[h][1,5]naphthyridin-2-yl)xanthen-9-yl]-5-phenylbenzo[c][1,5]naphthyridin-6-one

2-[2,7-ditert-butyl-9-(6-oxo-5-phenylbenzo[h][1,5]naphthyridin-2-yl)xanthen-9-yl]-5-phenylbenzo[c][1,5]naphthyridin-6-one (PubChem CID 140824291) has the molecular formula C57H46N4O3 and a molecular weight of 835.02 g/mol. Its IUPAC name is 2-[2,7-ditert-butyl-9-(6-oxo-5-phenylbenzo[h][1,5]naphthyridin-2-yl)xanthen-9-yl]-5-phenylbenzo[c][1,5]naphthyridin-6-one.

Molecular Properties

Compound Name2-[2,7-ditert-butyl-9-(6-oxo-5-phenylbenzo[h][1,5]naphthyridin-2-yl)xanthen-9-yl]-5-phenylbenzo[c][1,5]naphthyridin-6-one
PubChem CID140824291
Molecular FormulaC57H46N4O3
Molecular Weight835.02 g/mol
Exact Mass834.36
IUPAC Name2-[2,7-ditert-butyl-9-(6-oxo-5-phenylbenzo[h][1,5]naphthyridin-2-yl)xanthen-9-yl]-5-phenylbenzo[c][1,5]naphthyridin-6-one
SMILESCC(C)(C)c1ccc2c(c1)C(c1ccc3c(n1)c1ccccc1c(=O)n3-c1ccccc1)(c1ccc3c(n1)c1ccccc1c(=O)n3-c1ccccc1)c1cc(C(C)(C)C)ccc1O2
InChIInChI=1S/C57H46N4O3/c1-55(2,3)35-25-29-47-43(33-35)57(44-34-36(56(4,5)6)26-30-48(44)64-47,49-31-27-45-51(58-49)39-21-13-15-23-41(39)53(62)60(45)37-17-9-7-10-18-37)50-32-28-46-52(59-50)40-22-14-16-24-42(40)54(63)61(46)38-19-11-8-12-20-38/h7-34H,1-6H3
InChIKeyCXKSKXNBUVSZJS-UHFFFAOYSA-N
XLogP12.47
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.02
LogP ≤ 512.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2-[2,7-ditert-butyl-9-(6-oxo-5-phenylbenzo[h][1,5]naphthyridin-2-yl)xanthen-9-yl]-5-phenylbenzo[c][1,5]naphthyridin-6-one?
The IUPAC name of 2-[2,7-ditert-butyl-9-(6-oxo-5-phenylbenzo[h][1,5]naphthyridin-2-yl)xanthen-9-yl]-5-phenylbenzo[c][1,5]naphthyridin-6-one (CID 140824291) is 2-[2,7-ditert-butyl-9-(6-oxo-5-phenylbenzo[h][1,5]naphthyridin-2-yl)xanthen-9-yl]-5-phenylbenzo[c][1,5]naphthyridin-6-one.
What is the SMILES notation for 2-[2,7-ditert-butyl-9-(6-oxo-5-phenylbenzo[h][1,5]naphthyridin-2-yl)xanthen-9-yl]-5-phenylbenzo[c][1,5]naphthyridin-6-one?
The canonical SMILES for 2-[2,7-ditert-butyl-9-(6-oxo-5-phenylbenzo[h][1,5]naphthyridin-2-yl)xanthen-9-yl]-5-phenylbenzo[c][1,5]naphthyridin-6-one is CC(C)(C)c1ccc2c(c1)C(c1ccc3c(n1)c1ccccc1c(=O)n3-c1ccccc1)(c1ccc3c(n1)c1ccccc1c(=O)n3-c1ccccc1)c1cc(C(C)(C)C)ccc1O2.
What is the InChIKey of 2-[2,7-ditert-butyl-9-(6-oxo-5-phenylbenzo[h][1,5]naphthyridin-2-yl)xanthen-9-yl]-5-phenylbenzo[c][1,5]naphthyridin-6-one?
The InChIKey is CXKSKXNBUVSZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H46N4O3/c1-55(2,3)35-25-29-47-43(33-35)57(44-34-36(56(4,5)6)26-30-48(44)64-47,49-31-27-45-51(58-49)39-21-13-15-23-41(39)53(62)60(45)37-17-9-7-10-18-37)50-32-28-46-52(59-50)40-22-14-16-24-42(40)54(63)61(46)38-19-11-8-12-20-38/h7-34H,1-6H3.
What are the key properties of 2-[2,7-ditert-butyl-9-(6-oxo-5-phenylbenzo[h][1,5]naphthyridin-2-yl)xanthen-9-yl]-5-phenylbenzo[c][1,5]naphthyridin-6-one?
2-[2,7-ditert-butyl-9-(6-oxo-5-phenylbenzo[h][1,5]naphthyridin-2-yl)xanthen-9-yl]-5-phenylbenzo[c][1,5]naphthyridin-6-one has a molecular weight of 835.02 g/mol, XLogP of 12.47, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,7-ditert-butyl-9-(6-oxo-5-phenylbenzo[h][1,5]naphthyridin-2-yl)xanthen-9-yl]-5-phenylbenzo[c][1,5]naphthyridin-6-one is sourced from PubChem (CID 140824291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).