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

C37H21NO2 — CID 164802692

IUPAC4-(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
SMILESc1ccc(-c2cc(-c3cc4c(oc5ccc6ccccc6c54)c4oc5ccc6ccccc6c5c34)ccn2)cc1
InChIInChI=1S/C37H21NO2/c1-2-10-24(11-3-1)30-20-25(18-19-38-30)28-21-29-33-26-12-6-4-8-22(26)14-16-31(33)39-36(29)37-35(28)34-27-13-7-5-9-23(27)15-17-32(34)40-37/h1-21H
InChIKeyBEMKTJVKEKIMDC-UHFFFAOYSA-N
MW511.58 g/mol
LogP10.52
Rot. Bonds2

About 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

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 (PubChem CID 164802692) has the molecular formula C37H21NO2 and a molecular weight of 511.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID164802692
Molecular FormulaC37H21NO2
Molecular Weight511.58 g/mol
Exact Mass511.16
IUPAC Name4-(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
SMILESc1ccc(-c2cc(-c3cc4c(oc5ccc6ccccc6c54)c4oc5ccc6ccccc6c5c34)ccn2)cc1
InChIInChI=1S/C37H21NO2/c1-2-10-24(11-3-1)30-20-25(18-19-38-30)28-21-29-33-26-12-6-4-8-22(26)14-16-31(33)39-36(29)37-35(28)34-27-13-7-5-9-23(27)15-17-32(34)40-37/h1-21H
InChIKeyBEMKTJVKEKIMDC-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-(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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;iridium;5-methyl-2-phenylpyridine
CID 164802691
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
4,6-diphenyl-2-[10-(4-phenylnaphthalen-1-yl)naphtho[2,1-b][1]benzofuran-8-yl]pyrimidine
CID 167402239
4-[3,5-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]quinoline
CID 126550908
2-[4-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-4,6-diphenylpyrimidine
CID 126764196
4-[4-(3-deuterio-3-bicyclo[3.1.1]heptanyl)phenyl]-2-naphtho[2,1-b][1]benzofuran-8-ylpyridine
CID 166043947
2-phenyl-4-[12-(2-phenyl-4-pyridinyl)triphenylen-1-yl]pyridine
CID 88951343
2-[10-(3-naphthalen-1-ylphenyl)naphtho[2,1-b][1]benzofuran-8-yl]-4,6-diphenyl-1,3,5-triazine
CID 167424108
11-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-9,24-dioxahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1,3,5,7,10,12,14(23),15,17,19,21-undecaene
CID 90209334
2-[3-(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 134430112
2-(25-oxahexacyclo[12.11.0.02,11.03,8.015,24.016,21]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-13-yl)-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 166845546

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2cc(-c3cc4c(oc5ccc6ccccc6c54)c4oc5ccc6ccccc6c5c34)ccn2)cc1.
What is the InChIKey of 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?
The InChIKey is BEMKTJVKEKIMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21NO2/c1-2-10-24(11-3-1)30-20-25(18-19-38-30)28-21-29-33-26-12-6-4-8-22(26)14-16-31(33)39-36(29)37-35(28)34-27-13-7-5-9-23(27)15-17-32(34)40-37/h1-21H.
What are the key properties of 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?
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 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-(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 is sourced from PubChem (CID 164802692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).