14-phenyl-11-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene

About 14-phenyl-11-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene

14-phenyl-11-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene (PubChem CID 138513218) has the molecular formula C47H29N3O and a molecular weight of 651.77 g/mol. Its IUPAC name is 14-phenyl-11-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene.

Molecular Properties

Compound Name	14-phenyl-11-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
PubChem CID	138513218
Molecular Formula	C47H29N3O
Molecular Weight	651.77 g/mol
Exact Mass	651.23
IUPAC Name	14-phenyl-11-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
SMILES	c1ccc(-c2ccc(-c3cc(-c4cc5c(-c6ccccc6)nc6ccccc6c5c5c4oc4ccccc45)nc(-c4ccccc4)n3)cc2)cc1
InChI	InChI=1S/C47H29N3O/c1-4-14-30(15-5-1)31-24-26-32(27-25-31)40-29-41(50-47(49-40)34-18-8-3-9-19-34)37-28-38-43(44-36-21-11-13-23-42(36)51-46(37)44)35-20-10-12-22-39(35)48-45(38)33-16-6-2-7-17-33/h1-29H
InChIKey	MBVVIJSLMRZAKD-UHFFFAOYSA-N
XLogP	12.41
TPSA	51.81 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	5
Heavy Atoms	51
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.77
LogP ≤ 5	12.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 14-phenyl-11-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?

The IUPAC name of 14-phenyl-11-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene (CID 138513218) is 14-phenyl-11-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene.

What is the SMILES notation for 14-phenyl-11-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?

The canonical SMILES for 14-phenyl-11-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene is c1ccc(-c2ccc(-c3cc(-c4cc5c(-c6ccccc6)nc6ccccc6c5c5c4oc4ccccc45)nc(-c4ccccc4)n3)cc2)cc1.

What is the InChIKey of 14-phenyl-11-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?

The InChIKey is MBVVIJSLMRZAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3O/c1-4-14-30(15-5-1)31-24-26-32(27-25-31)40-29-41(50-47(49-40)34-18-8-3-9-19-34)37-28-38-43(44-36-21-11-13-23-42(36)51-46(37)44)35-20-10-12-22-39(35)48-45(38)33-16-6-2-7-17-33/h1-29H.

What are the key properties of 14-phenyl-11-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?

14-phenyl-11-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-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-11-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene is sourced from PubChem (CID 138513218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).