14-[4-[4-(4,6-dinaphthalen-2-ylpyrimidin-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

C55H33N3O — CID 129123419

IUPAC14-[4-[4-(4,6-dinaphthalen-2-ylpyrimidin-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
SMILESc1ccc2cc(-c3cc(-c4ccc5ccccc5c4)nc(-c4ccc(-c5ccc(-c6nc7ccccc7c7c6ccc6c8ccccc8oc67)cc5)cc4)n3)ccc2c1
InChIInChI=1S/C55H33N3O/c1-3-11-40-31-42(27-21-34(40)9-1)49-33-50(43-28-22-35-10-2-4-12-41(35)32-43)58-55(57-49)39-25-19-37(20-26-39)36-17-23-38(24-18-36)53-47-30-29-45-44-13-6-8-16-51(44)59-54(45)52(47)46-14-5-7-15-48(46)56-53/h1-33H
InChIKeyMFRMLHIHLJXKJQ-UHFFFAOYSA-N
MW751.89 g/mol
LogP14.72
Rot. Bonds5

About 14-[4-[4-(4,6-dinaphthalen-2-ylpyrimidin-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

14-[4-[4-(4,6-dinaphthalen-2-ylpyrimidin-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 (PubChem CID 129123419) has the molecular formula C55H33N3O and a molecular weight of 751.89 g/mol. Its IUPAC name is 14-[4-[4-(4,6-dinaphthalen-2-ylpyrimidin-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.

Molecular Properties

Compound Name14-[4-[4-(4,6-dinaphthalen-2-ylpyrimidin-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
PubChem CID129123419
Molecular FormulaC55H33N3O
Molecular Weight751.89 g/mol
Exact Mass751.26
IUPAC Name14-[4-[4-(4,6-dinaphthalen-2-ylpyrimidin-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
SMILESc1ccc2cc(-c3cc(-c4ccc5ccccc5c4)nc(-c4ccc(-c5ccc(-c6nc7ccccc7c7c6ccc6c8ccccc8oc67)cc5)cc4)n3)ccc2c1
InChIInChI=1S/C55H33N3O/c1-3-11-40-31-42(27-21-34(40)9-1)49-33-50(43-28-22-35-10-2-4-12-41(35)32-43)58-55(57-49)39-25-19-37(20-26-39)36-17-23-38(24-18-36)53-47-30-29-45-44-13-6-8-16-51(44)59-54(45)52(47)46-14-5-7-15-48(46)56-53/h1-33H
InChIKeyMFRMLHIHLJXKJQ-UHFFFAOYSA-N
XLogP14.72
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.89
LogP ≤ 514.72
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-(4,6-dinaphthalen-2-ylpyrimidin-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-[4-[4-(4,6-dinaphthalen-2-ylpyrimidin-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?
The IUPAC name of 14-[4-[4-(4,6-dinaphthalen-2-ylpyrimidin-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 129123419) is 14-[4-[4-(4,6-dinaphthalen-2-ylpyrimidin-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.
What is the SMILES notation for 14-[4-[4-(4,6-dinaphthalen-2-ylpyrimidin-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?
The canonical SMILES for 14-[4-[4-(4,6-dinaphthalen-2-ylpyrimidin-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 is c1ccc2cc(-c3cc(-c4ccc5ccccc5c4)nc(-c4ccc(-c5ccc(-c6nc7ccccc7c7c6ccc6c8ccccc8oc67)cc5)cc4)n3)ccc2c1.
What is the InChIKey of 14-[4-[4-(4,6-dinaphthalen-2-ylpyrimidin-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?
The InChIKey is MFRMLHIHLJXKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H33N3O/c1-3-11-40-31-42(27-21-34(40)9-1)49-33-50(43-28-22-35-10-2-4-12-41(35)32-43)58-55(57-49)39-25-19-37(20-26-39)36-17-23-38(24-18-36)53-47-30-29-45-44-13-6-8-16-51(44)59-54(45)52(47)46-14-5-7-15-48(46)56-53/h1-33H.
What are the key properties of 14-[4-[4-(4,6-dinaphthalen-2-ylpyrimidin-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?
14-[4-[4-(4,6-dinaphthalen-2-ylpyrimidin-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 has a molecular weight of 751.89 g/mol, XLogP of 14.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[4-[4-(4,6-dinaphthalen-2-ylpyrimidin-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 is sourced from PubChem (CID 129123419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).