14-[3-[6-phenyl-2-(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

C47H29N3O — CID 129123704

IUPAC14-[3-[6-phenyl-2-(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
SMILESc1ccc(-c2cccc(-c3nc(-c4ccccc4)cc(-c4cccc(-c5nc6ccccc6c6c5ccc5c7ccccc7oc56)c4)n3)c2)cc1
InChIInChI=1S/C47H29N3O/c1-3-13-30(14-4-1)32-17-11-20-35(27-32)47-49-41(31-15-5-2-6-16-31)29-42(50-47)33-18-12-19-34(28-33)45-39-26-25-37-36-21-8-10-24-43(36)51-46(37)44(39)38-22-7-9-23-40(38)48-45/h1-29H
InChIKeyYENLIHDQSUOCRA-UHFFFAOYSA-N
MW651.77 g/mol
LogP12.41
Rot. Bonds5

About 14-[3-[6-phenyl-2-(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

14-[3-[6-phenyl-2-(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 (PubChem CID 129123704) has the molecular formula C47H29N3O and a molecular weight of 651.77 g/mol. Its IUPAC name is 14-[3-[6-phenyl-2-(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.

Molecular Properties

Compound Name14-[3-[6-phenyl-2-(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
PubChem CID129123704
Molecular FormulaC47H29N3O
Molecular Weight651.77 g/mol
Exact Mass651.23
IUPAC Name14-[3-[6-phenyl-2-(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
SMILESc1ccc(-c2cccc(-c3nc(-c4ccccc4)cc(-c4cccc(-c5nc6ccccc6c6c5ccc5c7ccccc7oc56)c4)n3)c2)cc1
InChIInChI=1S/C47H29N3O/c1-3-13-30(14-4-1)32-17-11-20-35(27-32)47-49-41(31-15-5-2-6-16-31)29-42(50-47)33-18-12-19-34(28-33)45-39-26-25-37-36-21-8-10-24-43(36)51-46(37)44(39)38-22-7-9-23-40(38)48-45/h1-29H
InChIKeyYENLIHDQSUOCRA-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'}

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Frequently Asked Questions

What is the IUPAC name of 14-[3-[6-phenyl-2-(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?
The IUPAC name of 14-[3-[6-phenyl-2-(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 129123704) is 14-[3-[6-phenyl-2-(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.
What is the SMILES notation for 14-[3-[6-phenyl-2-(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?
The canonical SMILES for 14-[3-[6-phenyl-2-(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 is c1ccc(-c2cccc(-c3nc(-c4ccccc4)cc(-c4cccc(-c5nc6ccccc6c6c5ccc5c7ccccc7oc56)c4)n3)c2)cc1.
What is the InChIKey of 14-[3-[6-phenyl-2-(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?
The InChIKey is YENLIHDQSUOCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3O/c1-3-13-30(14-4-1)32-17-11-20-35(27-32)47-49-41(31-15-5-2-6-16-31)29-42(50-47)33-18-12-19-34(28-33)45-39-26-25-37-36-21-8-10-24-43(36)51-46(37)44(39)38-22-7-9-23-40(38)48-45/h1-29H.
What are the key properties of 14-[3-[6-phenyl-2-(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?
14-[3-[6-phenyl-2-(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 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-[3-[6-phenyl-2-(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 is sourced from PubChem (CID 129123704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).