2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-4-phenyl-6-pyridin-4-ylpyrimidine

C39H23N3O — CID 154599981

IUPAC2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-4-phenyl-6-pyridin-4-ylpyrimidine
SMILESc1ccc(-c2cc(-c3ccncc3)nc(-c3ccc4oc5cc6c7ccccc7c7ccccc7c6cc5c4c3)n2)cc1
InChIInChI=1S/C39H23N3O/c1-2-8-24(9-3-1)35-23-36(25-16-18-40-19-17-25)42-39(41-35)26-14-15-37-33(20-26)34-21-31-29-12-6-4-10-27(29)28-11-5-7-13-30(28)32(31)22-38(34)43-37/h1-23H
InChIKeyTUULGOVDMUNAAP-UHFFFAOYSA-N
MW549.63 g/mol
LogP10.23
Rot. Bonds3

About 2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-4-phenyl-6-pyridin-4-ylpyrimidine

2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-4-phenyl-6-pyridin-4-ylpyrimidine (PubChem CID 154599981) has the molecular formula C39H23N3O and a molecular weight of 549.63 g/mol. Its IUPAC name is 2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-4-phenyl-6-pyridin-4-ylpyrimidine.

Molecular Properties

Compound Name2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-4-phenyl-6-pyridin-4-ylpyrimidine
PubChem CID154599981
Molecular FormulaC39H23N3O
Molecular Weight549.63 g/mol
Exact Mass549.18
IUPAC Name2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-4-phenyl-6-pyridin-4-ylpyrimidine
SMILESc1ccc(-c2cc(-c3ccncc3)nc(-c3ccc4oc5cc6c7ccccc7c7ccccc7c6cc5c4c3)n2)cc1
InChIInChI=1S/C39H23N3O/c1-2-8-24(9-3-1)35-23-36(25-16-18-40-19-17-25)42-39(41-35)26-14-15-37-33(20-26)34-21-31-29-12-6-4-10-27(29)28-11-5-7-13-30(28)32(31)22-38(34)43-37/h1-23H
InChIKeyTUULGOVDMUNAAP-UHFFFAOYSA-N
XLogP10.23
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.63
LogP ≤ 510.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-4-phenyl-6-pyridin-4-ylpyrimidine with MolForge

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Related Compounds

4-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-2,6-diphenylpyrimidine
CID 154600192
4-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)-2,6-diphenylpyrimidine
CID 153121371
2-[3-[16-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]phenyl]-4,6-diphenylpyrimidine
CID 67952807
4-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)-6-phenyl-2-(3-phenylphenyl)pyrimidine
CID 167567887
4-(4-hexacyclo[24.4.0.02,7.08,13.014,19.020,25]triaconta-1(30),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28-pentadecaenyl)-2-phenyl-6-pyridin-4-ylpyrimidine
CID 130267857
4-dibenzofuran-2-yl-6-(3-dibenzofuran-2-yl-5-pyridin-4-ylphenyl)-2-phenylpyrimidine
CID 154949936
4-[3-dibenzofuran-2-yl-5-(3-phenylphenyl)phenyl]-2-phenyl-6-(3-pyridin-4-ylphenyl)pyrimidine
CID 171582598
4-[3,5-di(dibenzofuran-2-yl)phenyl]-2-phenyl-6-(3-pyridin-4-ylphenyl)pyrimidine
CID 130262793
4-(1-dibenzofuran-2-yldibenzofuran-4-yl)-2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine
CID 155078324
2-phenyl-4-pyridin-4-yl-6-triphenylen-2-yl-1,3,5-triazine
CID 118014045
2-dibenzofuran-2-yl-4,6-bis(3,5-diphenylphenyl)pyrimidine
CID 153316090
19-[3-[4,6-bis(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-23-oxa-20-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene
CID 154600188

Frequently Asked Questions

What is the IUPAC name of 2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-4-phenyl-6-pyridin-4-ylpyrimidine?
The IUPAC name of 2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-4-phenyl-6-pyridin-4-ylpyrimidine (CID 154599981) is 2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-4-phenyl-6-pyridin-4-ylpyrimidine.
What is the SMILES notation for 2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-4-phenyl-6-pyridin-4-ylpyrimidine?
The canonical SMILES for 2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-4-phenyl-6-pyridin-4-ylpyrimidine is c1ccc(-c2cc(-c3ccncc3)nc(-c3ccc4oc5cc6c7ccccc7c7ccccc7c6cc5c4c3)n2)cc1.
What is the InChIKey of 2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-4-phenyl-6-pyridin-4-ylpyrimidine?
The InChIKey is TUULGOVDMUNAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23N3O/c1-2-8-24(9-3-1)35-23-36(25-16-18-40-19-17-25)42-39(41-35)26-14-15-37-33(20-26)34-21-31-29-12-6-4-10-27(29)28-11-5-7-13-30(28)32(31)22-38(34)43-37/h1-23H.
What are the key properties of 2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-4-phenyl-6-pyridin-4-ylpyrimidine?
2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-4-phenyl-6-pyridin-4-ylpyrimidine has a molecular weight of 549.63 g/mol, XLogP of 10.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-4-phenyl-6-pyridin-4-ylpyrimidine is sourced from PubChem (CID 154599981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).