4-(13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26-tridecaen-16-yl)-2-phenylpyridine

C37H21NO2 — CID 164802921

IUPAC4-(13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26-tridecaen-16-yl)-2-phenylpyridine
SMILESc1ccc(-c2cc(-c3cc4oc5cc6ccccc6cc5c4c4oc5cc6ccccc6cc5c34)ccn2)cc1
InChIInChI=1S/C37H21NO2/c1-2-8-22(9-3-1)31-18-27(14-15-38-31)28-21-34-36(30-17-24-11-5-6-12-25(24)19-32(30)39-34)37-35(28)29-16-23-10-4-7-13-26(23)20-33(29)40-37/h1-21H
InChIKeyZPGWUXKQHVQXIA-UHFFFAOYSA-N
MW511.58 g/mol
LogP10.52
Rot. Bonds2

About 4-(13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26-tridecaen-16-yl)-2-phenylpyridine

4-(13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26-tridecaen-16-yl)-2-phenylpyridine (PubChem CID 164802921) has the molecular formula C37H21NO2 and a molecular weight of 511.58 g/mol. Its IUPAC name is 4-(13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26-tridecaen-16-yl)-2-phenylpyridine.

Molecular Properties

Compound Name4-(13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26-tridecaen-16-yl)-2-phenylpyridine
PubChem CID164802921
Molecular FormulaC37H21NO2
Molecular Weight511.58 g/mol
Exact Mass511.16
IUPAC Name4-(13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26-tridecaen-16-yl)-2-phenylpyridine
SMILESc1ccc(-c2cc(-c3cc4oc5cc6ccccc6cc5c4c4oc5cc6ccccc6cc5c34)ccn2)cc1
InChIInChI=1S/C37H21NO2/c1-2-8-22(9-3-1)31-18-27(14-15-38-31)28-21-34-36(30-17-24-11-5-6-12-25(24)19-32(30)39-34)37-35(28)29-16-23-10-4-7-13-26(23)20-33(29)40-37/h1-21H
InChIKeyZPGWUXKQHVQXIA-UHFFFAOYSA-N
XLogP10.52
TPSA39.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.58
LogP ≤ 510.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26-tridecaen-16-yl)-2-phenylpyridine with MolForge

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Related Compounds

4-(3,28-dioxaheptacyclo[15.11.0.02,14.04,13.07,12.018,27.019,24]octacosa-1,4(13),5,7,9,11,14,16,18(27),19,21,23,25-tridecaen-15-yl)-2-phenylpyridine
CID 164802692
4-(12,23-dioxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-14-yl)-2-phenylpyridine
CID 164802757
12-[4-phenyl-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene
CID 163598210
2,4-diphenyl-6-[4-(1-phenylnaphtho[2,3-b][1]benzofuran-4-yl)naphthalen-1-yl]pyrimidine
CID 166975307
2-[1-(4-naphthalen-2-ylphenyl)naphtho[2,3-b][1]benzofuran-4-yl]-4,6-diphenylpyrimidine
CID 169294610
2-naphthalen-2-yl-4-phenyl-6-[4-(1-phenylnaphtho[2,3-b][1]benzofuran-4-yl)phenyl]-1,3,5-triazine
CID 166867460
2-naphthalen-2-yl-4-phenyl-6-(1-phenylnaphtho[2,3-b][1]benzofuran-4-yl)-1,3,5-triazine
CID 174245007
2,4-dinaphthalen-2-yl-6-(4-phenylnaphtho[2,3-b][1]benzofuran-1-yl)-1,3,5-triazine
CID 165026780
2-phenyl-4-(4-phenylnaphtho[2,3-b][1]benzofuran-1-yl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 165043590
15-[2,6-bis(17-oxa-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaen-15-yl)-4-pyridinyl]-17-oxa-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene
CID 142336454
2,4-diphenyl-6-[1-(4-phenylphenyl)naphtho[2,3-b][1]benzofuran-3-yl]-1,3,5-triazine
CID 171757250
2-(3-naphthalen-1-ylphenyl)-4-phenyl-6-(1-phenylnaphtho[2,3-b][1]benzofuran-3-yl)-1,3,5-triazine
CID 171757229

Frequently Asked Questions

What is the IUPAC name of 4-(13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26-tridecaen-16-yl)-2-phenylpyridine?
The IUPAC name of 4-(13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26-tridecaen-16-yl)-2-phenylpyridine (CID 164802921) is 4-(13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26-tridecaen-16-yl)-2-phenylpyridine.
What is the SMILES notation for 4-(13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26-tridecaen-16-yl)-2-phenylpyridine?
The canonical SMILES for 4-(13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26-tridecaen-16-yl)-2-phenylpyridine is c1ccc(-c2cc(-c3cc4oc5cc6ccccc6cc5c4c4oc5cc6ccccc6cc5c34)ccn2)cc1.
What is the InChIKey of 4-(13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26-tridecaen-16-yl)-2-phenylpyridine?
The InChIKey is ZPGWUXKQHVQXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21NO2/c1-2-8-22(9-3-1)31-18-27(14-15-38-31)28-21-34-36(30-17-24-11-5-6-12-25(24)19-32(30)39-34)37-35(28)29-16-23-10-4-7-13-26(23)20-33(29)40-37/h1-21H.
What are the key properties of 4-(13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26-tridecaen-16-yl)-2-phenylpyridine?
4-(13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26-tridecaen-16-yl)-2-phenylpyridine has a molecular weight of 511.58 g/mol, XLogP of 10.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26-tridecaen-16-yl)-2-phenylpyridine is sourced from PubChem (CID 164802921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).