7,16,25-tripyridin-2-ylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene-9,18,27-trione

C42H21N3O3 — CID 20603469

IUPAC7,16,25-tripyridin-2-ylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene-9,18,27-trione
SMILESO=c1c2c(-c3ccccn3)cccc2c2c1c1c3cccc(-c4ccccn4)c3c(=O)c1c1c3cccc(-c4ccccn4)c3c(=O)c21
InChIInChI=1S/C42H21N3O3/c46-40-31-22(28-16-1-4-19-43-28)10-7-13-25(31)34-37(40)35-26-14-8-11-23(29-17-2-5-20-44-29)32(26)42(48)39(35)36-27-15-9-12-24(30-18-3-6-21-45-30)33(27)41(47)38(34)36/h1-21H
InChIKeyXOLIRVJEYBIAMO-UHFFFAOYSA-N
MW615.65 g/mol
LogP8.19
Rot. Bonds3

About 7,16,25-tripyridin-2-ylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene-9,18,27-trione

7,16,25-tripyridin-2-ylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene-9,18,27-trione (PubChem CID 20603469) has the molecular formula C42H21N3O3 and a molecular weight of 615.65 g/mol. Its IUPAC name is 7,16,25-tripyridin-2-ylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene-9,18,27-trione.

Molecular Properties

Compound Name7,16,25-tripyridin-2-ylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene-9,18,27-trione
PubChem CID20603469
Molecular FormulaC42H21N3O3
Molecular Weight615.65 g/mol
Exact Mass615.16
IUPAC Name7,16,25-tripyridin-2-ylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene-9,18,27-trione
SMILESO=c1c2c(-c3ccccn3)cccc2c2c1c1c3cccc(-c4ccccn4)c3c(=O)c1c1c3cccc(-c4ccccn4)c3c(=O)c21
InChIInChI=1S/C42H21N3O3/c46-40-31-22(28-16-1-4-19-43-28)10-7-13-25(31)34-37(40)35-26-14-8-11-23(29-17-2-5-20-44-29)32(26)42(48)39(35)36-27-15-9-12-24(30-18-3-6-21-45-30)33(27)41(47)38(34)36/h1-21H
InChIKeyXOLIRVJEYBIAMO-UHFFFAOYSA-N
XLogP8.19
TPSA89.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.65
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7,16,25-tripyridin-2-ylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene-9,18,27-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,16,25-tripyridin-2-ylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene-9,18,27-trione?
The IUPAC name of 7,16,25-tripyridin-2-ylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene-9,18,27-trione (CID 20603469) is 7,16,25-tripyridin-2-ylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene-9,18,27-trione.
What is the SMILES notation for 7,16,25-tripyridin-2-ylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene-9,18,27-trione?
The canonical SMILES for 7,16,25-tripyridin-2-ylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene-9,18,27-trione is O=c1c2c(-c3ccccn3)cccc2c2c1c1c3cccc(-c4ccccn4)c3c(=O)c1c1c3cccc(-c4ccccn4)c3c(=O)c21.
What is the InChIKey of 7,16,25-tripyridin-2-ylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene-9,18,27-trione?
The InChIKey is XOLIRVJEYBIAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H21N3O3/c46-40-31-22(28-16-1-4-19-43-28)10-7-13-25(31)34-37(40)35-26-14-8-11-23(29-17-2-5-20-44-29)32(26)42(48)39(35)36-27-15-9-12-24(30-18-3-6-21-45-30)33(27)41(47)38(34)36/h1-21H.
What are the key properties of 7,16,25-tripyridin-2-ylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene-9,18,27-trione?
7,16,25-tripyridin-2-ylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene-9,18,27-trione has a molecular weight of 615.65 g/mol, XLogP of 8.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,16,25-tripyridin-2-ylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene-9,18,27-trione is sourced from PubChem (CID 20603469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).