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

C54H32N6O — CID 154600188

IUPAC19-[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
SMILESc1cc(-c2cc3c(cn2)oc2cc4c5ccccc5c5ccccc5c4cc23)cc(-c2nc(-c3ccc(-c4ccncc4)cc3)nc(-c3ccc(-c4ccncc4)cc3)n2)c1
InChIInChI=1S/C54H32N6O/c1-3-10-43-41(8-1)42-9-2-4-11-44(42)46-31-50-47(29-45(43)46)48-30-49(57-32-51(48)61-50)39-6-5-7-40(28-39)54-59-52(37-16-12-33(13-17-37)35-20-24-55-25-21-35)58-53(60-54)38-18-14-34(15-19-38)36-22-26-56-27-23-36/h1-32H
InChIKeyVPNMOHVJFUVUPP-UHFFFAOYSA-N
MW780.89 g/mol
LogP13.42
Rot. Bonds6

About 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

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 (PubChem CID 154600188) has the molecular formula C54H32N6O and a molecular weight of 780.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name19-[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
PubChem CID154600188
Molecular FormulaC54H32N6O
Molecular Weight780.89 g/mol
Exact Mass780.26
IUPAC Name19-[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
SMILESc1cc(-c2cc3c(cn2)oc2cc4c5ccccc5c5ccccc5c4cc23)cc(-c2nc(-c3ccc(-c4ccncc4)cc3)nc(-c3ccc(-c4ccncc4)cc3)n2)c1
InChIInChI=1S/C54H32N6O/c1-3-10-43-41(8-1)42-9-2-4-11-44(42)46-31-50-47(29-45(43)46)48-30-49(57-32-51(48)61-50)39-6-5-7-40(28-39)54-59-52(37-16-12-33(13-17-37)35-20-24-55-25-21-35)58-53(60-54)38-18-14-34(15-19-38)36-22-26-56-27-23-36/h1-32H
InChIKeyVPNMOHVJFUVUPP-UHFFFAOYSA-N
XLogP13.42
TPSA90.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.89
LogP ≤ 513.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-phenyl-4-(4-phenylphenyl)-6-[7-(5-pyridin-4-yl-2-pyridinyl)triphenylen-2-yl]-1,3,5-triazine
CID 134380984
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
2,4-dipyridin-4-yl-6-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 118014097
13-[4-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-17-oxa-8,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
CID 147101009
4-[3,5-di(dibenzofuran-2-yl)phenyl]-2-phenyl-6-(3-pyridin-4-ylphenyl)pyrimidine
CID 130262793
4-[3-dibenzofuran-2-yl-5-(3-phenylphenyl)phenyl]-2-phenyl-6-(3-pyridin-4-ylphenyl)pyrimidine
CID 171582598
2-(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)-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 147699300
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-(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
2,4-diphenyl-6-[3-[4-(6-pyridin-4-yl-3-pyridinyl)phenyl]phenyl]-1,3,5-triazine
CID 134380937
2-phenyl-4-pyridin-4-yl-6-triphenylen-2-yl-1,3,5-triazine
CID 118014045
19-[4-dibenzofuran-4-yl-6-(3-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]-23-oxa-21-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(22),18,20-dodecaene
CID 154600128

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1cc(-c2cc3c(cn2)oc2cc4c5ccccc5c5ccccc5c4cc23)cc(-c2nc(-c3ccc(-c4ccncc4)cc3)nc(-c3ccc(-c4ccncc4)cc3)n2)c1.
What is the InChIKey of 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?
The InChIKey is VPNMOHVJFUVUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32N6O/c1-3-10-43-41(8-1)42-9-2-4-11-44(42)46-31-50-47(29-45(43)46)48-30-49(57-32-51(48)61-50)39-6-5-7-40(28-39)54-59-52(37-16-12-33(13-17-37)35-20-24-55-25-21-35)58-53(60-54)38-18-14-34(15-19-38)36-22-26-56-27-23-36/h1-32H.
What are the key properties of 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?
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 has a molecular weight of 780.89 g/mol, XLogP of 13.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154600188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).