5-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene

C53H33N3O — CID 166009954

IUPAC5-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
SMILESc1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccccc5)cc4)nc(-c4cccc5c4oc4c5ccc5c(-c6ccccc6)nc6ccccc6c54)n3)cc2)cc1
InChIInChI=1S/C53H33N3O/c1-4-13-34(14-5-1)36-23-27-38(28-24-36)47-33-48(39-29-25-37(26-30-39)35-15-6-2-7-16-35)56-53(55-47)45-21-12-20-41-42-31-32-44-49(52(42)57-51(41)45)43-19-10-11-22-46(43)54-50(44)40-17-8-3-9-18-40/h1-33H
InChIKeyALGIMELTZBGNJG-UHFFFAOYSA-N
MW727.87 g/mol
LogP14.08
Rot. Bonds6

About 5-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene

5-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene (PubChem CID 166009954) has the molecular formula C53H33N3O and a molecular weight of 727.87 g/mol. Its IUPAC name is 5-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene.

Molecular Properties

Compound Name5-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
PubChem CID166009954
Molecular FormulaC53H33N3O
Molecular Weight727.87 g/mol
Exact Mass727.26
IUPAC Name5-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
SMILESc1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccccc5)cc4)nc(-c4cccc5c4oc4c5ccc5c(-c6ccccc6)nc6ccccc6c54)n3)cc2)cc1
InChIInChI=1S/C53H33N3O/c1-4-13-34(14-5-1)36-23-27-38(28-24-36)47-33-48(39-29-25-37(26-30-39)35-15-6-2-7-16-35)56-53(55-47)45-21-12-20-41-42-31-32-44-49(52(42)57-51(41)45)43-19-10-11-22-46(43)54-50(44)40-17-8-3-9-18-40/h1-33H
InChIKeyALGIMELTZBGNJG-UHFFFAOYSA-N
XLogP14.08
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.87
LogP ≤ 514.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene with MolForge

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Related Compounds

14-phenyl-5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
CID 166009938
5-[4-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]-14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
CID 166009962
14-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-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 129123553
10-phenyl-6-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenanthridine
CID 146548512
14-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]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 129123550
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
10-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3,6-diphenylphenanthridine
CID 146548788
2,6-diphenyl-4-[4-(6-phenyldibenzofuran-4-yl)phenyl]pyridine
CID 171761157
10-phenyl-6-[4-[6-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-2-yl]phenyl]phenanthridine
CID 146548513
4-[9-(4,6-diphenylpyrimidin-2-yl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline
CID 171055149
3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenyl-10-(3-phenylphenyl)phenanthridine
CID 146548907
6-[4-[4-(4-dibenzofuran-1-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzofuro[2,3-c]quinoline
CID 163447676

Frequently Asked Questions

What is the IUPAC name of 5-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene?
The IUPAC name of 5-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene (CID 166009954) is 5-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene.
What is the SMILES notation for 5-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene?
The canonical SMILES for 5-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene is c1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccccc5)cc4)nc(-c4cccc5c4oc4c5ccc5c(-c6ccccc6)nc6ccccc6c54)n3)cc2)cc1.
What is the InChIKey of 5-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene?
The InChIKey is ALGIMELTZBGNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N3O/c1-4-13-34(14-5-1)36-23-27-38(28-24-36)47-33-48(39-29-25-37(26-30-39)35-15-6-2-7-16-35)56-53(55-47)45-21-12-20-41-42-31-32-44-49(52(42)57-51(41)45)43-19-10-11-22-46(43)54-50(44)40-17-8-3-9-18-40/h1-33H.
What are the key properties of 5-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene?
5-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene has a molecular weight of 727.87 g/mol, XLogP of 14.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene is sourced from PubChem (CID 166009954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).