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

C61H38N4 — CID 129122250

IUPAC14-[4-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
SMILESc1ccc(-n2c3ccccc3c3c4c(ccc32)c(-c2ccc(-c3ccc(-c5cc(-c6cccc7ccccc67)nc(-c6cccc7ccccc67)n5)cc3)cc2)nc2ccccc24)cc1
InChIInChI=1S/C61H38N4/c1-2-18-45(19-3-1)65-56-27-11-9-23-51(56)59-57(65)37-36-52-58(59)50-22-8-10-26-53(50)62-60(52)44-34-30-40(31-35-44)39-28-32-43(33-29-39)54-38-55(48-24-12-16-41-14-4-6-20-46(41)48)64-61(63-54)49-25-13-17-42-15-5-7-21-47(42)49/h1-38H
InChIKeyYOQSDQYKLJOKKY-UHFFFAOYSA-N
MW827.00 g/mol
LogP15.92
Rot. Bonds6

About 14-[4-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]phenyl]-9-phenyl-9,15-diazapentacyclo[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-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]phenyl]-9-phenyl-9,15-diazapentacyclo[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 129122250) has the molecular formula C61H38N4 and a molecular weight of 827.00 g/mol. Its IUPAC name is 14-[4-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]phenyl]-9-phenyl-9,15-diazapentacyclo[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-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
PubChem CID129122250
Molecular FormulaC61H38N4
Molecular Weight827.00 g/mol
Exact Mass826.31
IUPAC Name14-[4-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
SMILESc1ccc(-n2c3ccccc3c3c4c(ccc32)c(-c2ccc(-c3ccc(-c5cc(-c6cccc7ccccc67)nc(-c6cccc7ccccc67)n5)cc3)cc2)nc2ccccc24)cc1
InChIInChI=1S/C61H38N4/c1-2-18-45(19-3-1)65-56-27-11-9-23-51(56)59-57(65)37-36-52-58(59)50-22-8-10-26-53(50)62-60(52)44-34-30-40(31-35-44)39-28-32-43(33-29-39)54-38-55(48-24-12-16-41-14-4-6-20-46(41)48)64-61(63-54)49-25-13-17-42-15-5-7-21-47(42)49/h1-38H
InChIKeyYOQSDQYKLJOKKY-UHFFFAOYSA-N
XLogP15.92
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.00
LogP ≤ 515.92
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-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]phenyl]-9-phenyl-9,15-diazapentacyclo[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-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]phenyl]-9-phenyl-9,15-diazapentacyclo[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-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene (CID 129122250) is 14-[4-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]phenyl]-9-phenyl-9,15-diazapentacyclo[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-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]phenyl]-9-phenyl-9,15-diazapentacyclo[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-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]phenyl]-9-phenyl-9,15-diazapentacyclo[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(-n2c3ccccc3c3c4c(ccc32)c(-c2ccc(-c3ccc(-c5cc(-c6cccc7ccccc67)nc(-c6cccc7ccccc67)n5)cc3)cc2)nc2ccccc24)cc1.
What is the InChIKey of 14-[4-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]phenyl]-9-phenyl-9,15-diazapentacyclo[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 YOQSDQYKLJOKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H38N4/c1-2-18-45(19-3-1)65-56-27-11-9-23-51(56)59-57(65)37-36-52-58(59)50-22-8-10-26-53(50)62-60(52)44-34-30-40(31-35-44)39-28-32-43(33-29-39)54-38-55(48-24-12-16-41-14-4-6-20-46(41)48)64-61(63-54)49-25-13-17-42-15-5-7-21-47(42)49/h1-38H.
What are the key properties of 14-[4-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]phenyl]-9-phenyl-9,15-diazapentacyclo[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-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]phenyl]-9-phenyl-9,15-diazapentacyclo[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 827.00 g/mol, XLogP of 15.92, 6 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-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]phenyl]-9-phenyl-9,15-diazapentacyclo[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 129122250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).