4-tert-butyl-9,23-dipyridin-4-yl-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione

C36H23N3O2 — CID 155306352

IUPAC4-tert-butyl-9,23-dipyridin-4-yl-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione
SMILESCC(C)(C)n1c(=O)c2c3cc(-c4ccncc4)c4ccc5ccc6c(-c7ccncc7)cc(c2c1=O)c1c6c5c4c31
InChIInChI=1S/C36H23N3O2/c1-36(2,3)39-34(40)32-25-16-23(18-8-12-37-13-9-18)21-6-4-20-5-7-22-24(19-10-14-38-15-11-19)17-26(33(32)35(39)41)31-29(22)27(20)28(21)30(25)31/h4-17H,1-3H3
InChIKeyHJTRWWYHPDELAK-UHFFFAOYSA-N
MW529.60 g/mol
LogP7.76
Rot. Bonds2

About 4-tert-butyl-9,23-dipyridin-4-yl-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione

4-tert-butyl-9,23-dipyridin-4-yl-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione (PubChem CID 155306352) has the molecular formula C36H23N3O2 and a molecular weight of 529.60 g/mol. Its IUPAC name is 4-tert-butyl-9,23-dipyridin-4-yl-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione.

Molecular Properties

Compound Name4-tert-butyl-9,23-dipyridin-4-yl-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione
PubChem CID155306352
Molecular FormulaC36H23N3O2
Molecular Weight529.60 g/mol
Exact Mass529.18
IUPAC Name4-tert-butyl-9,23-dipyridin-4-yl-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione
SMILESCC(C)(C)n1c(=O)c2c3cc(-c4ccncc4)c4ccc5ccc6c(-c7ccncc7)cc(c2c1=O)c1c6c5c4c31
InChIInChI=1S/C36H23N3O2/c1-36(2,3)39-34(40)32-25-16-23(18-8-12-37-13-9-18)21-6-4-20-5-7-22-24(19-10-14-38-15-11-19)17-26(33(32)35(39)41)31-29(22)27(20)28(21)30(25)31/h4-17H,1-3H3
InChIKeyHJTRWWYHPDELAK-UHFFFAOYSA-N
XLogP7.76
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.60
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-tert-butyl-9,23-dipyridin-4-yl-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione with MolForge

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Related Compounds

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CID 166063810
2-[7-(2-hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1,3,5,7(16),8,10(15),11,13,17,19-decaenyl)naphthalen-2-yl]hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1,3,5,7(16),8,10(15),11,13,17,19-decaene
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4-[7-tert-butyl-3-(4-dibenzofuran-4-ylphenyl)pyren-1-yl]pyridine
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6,12-diphenyl-14-pyridin-4-yl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene
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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-9,23-dipyridin-4-yl-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione?
The IUPAC name of 4-tert-butyl-9,23-dipyridin-4-yl-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione (CID 155306352) is 4-tert-butyl-9,23-dipyridin-4-yl-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione.
What is the SMILES notation for 4-tert-butyl-9,23-dipyridin-4-yl-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione?
The canonical SMILES for 4-tert-butyl-9,23-dipyridin-4-yl-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione is CC(C)(C)n1c(=O)c2c3cc(-c4ccncc4)c4ccc5ccc6c(-c7ccncc7)cc(c2c1=O)c1c6c5c4c31.
What is the InChIKey of 4-tert-butyl-9,23-dipyridin-4-yl-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione?
The InChIKey is HJTRWWYHPDELAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H23N3O2/c1-36(2,3)39-34(40)32-25-16-23(18-8-12-37-13-9-18)21-6-4-20-5-7-22-24(19-10-14-38-15-11-19)17-26(33(32)35(39)41)31-29(22)27(20)28(21)30(25)31/h4-17H,1-3H3.
What are the key properties of 4-tert-butyl-9,23-dipyridin-4-yl-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione?
4-tert-butyl-9,23-dipyridin-4-yl-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione has a molecular weight of 529.60 g/mol, XLogP of 7.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-9,23-dipyridin-4-yl-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione is sourced from PubChem (CID 155306352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).