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

C47H29N3O — CID 166009938

IUPAC14-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
SMILESc1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4cccc5c4oc4c5ccc5c(-c6ccccc6)nc6ccccc6c54)n3)cc2)cc1
InChIInChI=1S/C47H29N3O/c1-4-13-30(14-5-1)31-23-25-33(26-24-31)42-29-41(32-15-6-2-7-16-32)49-47(50-42)39-21-12-20-35-36-27-28-38-43(46(36)51-45(35)39)37-19-10-11-22-40(37)48-44(38)34-17-8-3-9-18-34/h1-29H
InChIKeyPWEFJFNWBHVYOP-UHFFFAOYSA-N
MW651.77 g/mol
LogP12.41
Rot. Bonds5

About 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

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 (PubChem CID 166009938) has the molecular formula C47H29N3O and a molecular weight of 651.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name14-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
PubChem CID166009938
Molecular FormulaC47H29N3O
Molecular Weight651.77 g/mol
Exact Mass651.23
IUPAC Name14-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
SMILESc1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4cccc5c4oc4c5ccc5c(-c6ccccc6)nc6ccccc6c54)n3)cc2)cc1
InChIInChI=1S/C47H29N3O/c1-4-13-30(14-5-1)31-23-25-33(26-24-31)42-29-41(32-15-6-2-7-16-32)49-47(50-42)39-21-12-20-35-36-27-28-38-43(46(36)51-45(35)39)37-19-10-11-22-40(37)48-44(38)34-17-8-3-9-18-34/h1-29H
InChIKeyPWEFJFNWBHVYOP-UHFFFAOYSA-N
XLogP12.41
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.77
LogP ≤ 512.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4cccc5c4oc4c5ccc5c(-c6ccccc6)nc6ccccc6c54)n3)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is PWEFJFNWBHVYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3O/c1-4-13-30(14-5-1)31-23-25-33(26-24-31)42-29-41(32-15-6-2-7-16-32)49-47(50-42)39-21-12-20-35-36-27-28-38-43(46(36)51-45(35)39)37-19-10-11-22-40(37)48-44(38)34-17-8-3-9-18-34/h1-29H.
What are the key properties of 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?
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 has a molecular weight of 651.77 g/mol, XLogP of 12.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166009938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).