14-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene

C47H29N3O — CID 129122272

IUPAC14-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
SMILESc1ccc(-c2cc(-c3ccc(-c4ccc(-c5nc6ccccc6c6c5ccc5oc7ccccc7c56)cc4)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C47H29N3O/c1-3-11-32(12-4-1)40-29-41(50-47(49-40)35-13-5-2-6-14-35)33-23-19-30(20-24-33)31-21-25-34(26-22-31)46-38-27-28-43-45(37-16-8-10-18-42(37)51-43)44(38)36-15-7-9-17-39(36)48-46/h1-29H
InChIKeyCNHINJSMBFHKHD-UHFFFAOYSA-N
MW651.77 g/mol
LogP12.41
Rot. Bonds5

About 14-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene

14-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene (PubChem CID 129122272) has the molecular formula C47H29N3O and a molecular weight of 651.77 g/mol. Its IUPAC name is 14-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene.

Molecular Properties

Compound Name14-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
PubChem CID129122272
Molecular FormulaC47H29N3O
Molecular Weight651.77 g/mol
Exact Mass651.23
IUPAC Name14-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
SMILESc1ccc(-c2cc(-c3ccc(-c4ccc(-c5nc6ccccc6c6c5ccc5oc7ccccc7c56)cc4)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C47H29N3O/c1-3-11-32(12-4-1)40-29-41(50-47(49-40)35-13-5-2-6-14-35)33-23-19-30(20-24-33)31-21-25-34(26-22-31)46-38-27-28-43-45(37-16-8-10-18-42(37)51-43)44(38)36-15-7-9-17-39(36)48-46/h1-29H
InChIKeyCNHINJSMBFHKHD-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-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?
The IUPAC name of 14-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9-oxa-15-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 129122272) is 14-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene.
What is the SMILES notation for 14-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?
The canonical SMILES for 14-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene is c1ccc(-c2cc(-c3ccc(-c4ccc(-c5nc6ccccc6c6c5ccc5oc7ccccc7c56)cc4)cc3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 14-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?
The InChIKey is CNHINJSMBFHKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3O/c1-3-11-32(12-4-1)40-29-41(50-47(49-40)35-13-5-2-6-14-35)33-23-19-30(20-24-33)31-21-25-34(26-22-31)46-38-27-28-43-45(37-16-8-10-18-42(37)51-43)44(38)36-15-7-9-17-39(36)48-46/h1-29H.
What are the key properties of 14-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?
14-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-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-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene is sourced from PubChem (CID 129122272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).