11-[3-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene

C59H37N3O — CID 162703565

IUPAC11-[3-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene
SMILESc1ccc(-c2ccc(-c3cc(-c4ccc(-c5cccc(-c6nc7cc8ccccc8cc7c7c6oc6ccccc67)c5)cc4)nc(-c4ccc(-c5ccccc5)cc4)n3)cc2)cc1
InChIInChI=1S/C59H37N3O/c1-3-12-38(13-4-1)40-22-28-43(29-23-40)52-37-53(62-59(61-52)45-32-26-41(27-33-45)39-14-5-2-6-15-39)44-30-24-42(25-31-44)46-18-11-19-49(34-46)57-58-56(50-20-9-10-21-55(50)63-58)51-35-47-16-7-8-17-48(47)36-54(51)60-57/h1-37H
InChIKeyBJPGINVWZWVAPQ-UHFFFAOYSA-N
MW803.97 g/mol
LogP15.75
Rot. Bonds7

About 11-[3-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene

11-[3-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene (PubChem CID 162703565) has the molecular formula C59H37N3O and a molecular weight of 803.97 g/mol. Its IUPAC name is 11-[3-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene.

Molecular Properties

Compound Name11-[3-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene
PubChem CID162703565
Molecular FormulaC59H37N3O
Molecular Weight803.97 g/mol
Exact Mass803.29
IUPAC Name11-[3-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene
SMILESc1ccc(-c2ccc(-c3cc(-c4ccc(-c5cccc(-c6nc7cc8ccccc8cc7c7c6oc6ccccc67)c5)cc4)nc(-c4ccc(-c5ccccc5)cc4)n3)cc2)cc1
InChIInChI=1S/C59H37N3O/c1-3-12-38(13-4-1)40-22-28-43(29-23-40)52-37-53(62-59(61-52)45-32-26-41(27-33-45)39-14-5-2-6-15-39)44-30-24-42(25-31-44)46-18-11-19-49(34-46)57-58-56(50-20-9-10-21-55(50)63-58)51-35-47-16-7-8-17-48(47)36-54(51)60-57/h1-37H
InChIKeyBJPGINVWZWVAPQ-UHFFFAOYSA-N
XLogP15.75
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.97
LogP ≤ 515.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 11-[3-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene with MolForge

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Related Compounds

11-[3-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene
CID 162703594
6-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-[1]benzofuro[2,3-c]quinoline
CID 129085845
6-[3-(4-dibenzofuran-2-yl-6-phenylpyrimidin-2-yl)phenyl]-3-(3-phenylphenyl)-[1]benzofuro[2,3-c]quinoline
CID 159864147
6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzofuro[2,3-c]quinoline
CID 129085978
11-[4-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 162703271
6-phenyl-2-[3-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-[1]benzofuro[2,3-c]quinoline
CID 157332504
14-[3-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129124581
4-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]-6-naphthalen-2-yl-[1]benzofuro[2,3-c]quinoline
CID 162455079
11-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 162703453
6-[3-[4-(3-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-2-phenyl-[1]benzofuro[2,3-c]quinoline
CID 146489479
6-[4-[4-(4-dibenzofuran-1-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzofuro[2,3-c]quinoline
CID 163447676
2-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-6-phenyl-[1]benzofuro[3,2-c]quinoline;6-phenyl-2-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzofuro[3,2-c]quinoline
CID 159296386

Frequently Asked Questions

What is the IUPAC name of 11-[3-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene?
The IUPAC name of 11-[3-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene (CID 162703565) is 11-[3-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene.
What is the SMILES notation for 11-[3-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene?
The canonical SMILES for 11-[3-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene is c1ccc(-c2ccc(-c3cc(-c4ccc(-c5cccc(-c6nc7cc8ccccc8cc7c7c6oc6ccccc67)c5)cc4)nc(-c4ccc(-c5ccccc5)cc4)n3)cc2)cc1.
What is the InChIKey of 11-[3-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene?
The InChIKey is BJPGINVWZWVAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H37N3O/c1-3-12-38(13-4-1)40-22-28-43(29-23-40)52-37-53(62-59(61-52)45-32-26-41(27-33-45)39-14-5-2-6-15-39)44-30-24-42(25-31-44)46-18-11-19-49(34-46)57-58-56(50-20-9-10-21-55(50)63-58)51-35-47-16-7-8-17-48(47)36-54(51)60-57/h1-37H.
What are the key properties of 11-[3-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene?
11-[3-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene has a molecular weight of 803.97 g/mol, XLogP of 15.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene is sourced from PubChem (CID 162703565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).