11-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene

C40H25N5 — CID 70807742

IUPAC11-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4nc5cc6ccccc6cc5c5nc6ccccc6n45)cc3)n2)cc1
InChIInChI=1S/C40H25N5/c1-3-11-26(12-4-1)34-25-35(27-13-5-2-6-14-27)42-38(41-34)28-19-21-29(22-20-28)39-44-36-24-31-16-8-7-15-30(31)23-32(36)40-43-33-17-9-10-18-37(33)45(39)40/h1-25H
InChIKeyZNBRXFVNBUFGSH-UHFFFAOYSA-N
MW575.68 g/mol
LogP9.65
Rot. Bonds4

About 11-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene

11-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene (PubChem CID 70807742) has the molecular formula C40H25N5 and a molecular weight of 575.68 g/mol. Its IUPAC name is 11-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene.

Molecular Properties

Compound Name11-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene
PubChem CID70807742
Molecular FormulaC40H25N5
Molecular Weight575.68 g/mol
Exact Mass575.21
IUPAC Name11-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4nc5cc6ccccc6cc5c5nc6ccccc6n45)cc3)n2)cc1
InChIInChI=1S/C40H25N5/c1-3-11-26(12-4-1)34-25-35(27-13-5-2-6-14-27)42-38(41-34)28-19-21-29(22-20-28)39-44-36-24-31-16-8-7-15-30(31)23-32(36)40-43-33-17-9-10-18-37(33)45(39)40/h1-25H
InChIKeyZNBRXFVNBUFGSH-UHFFFAOYSA-N
XLogP9.65
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.68
LogP ≤ 59.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 11-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene?
The IUPAC name of 11-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene (CID 70807742) is 11-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene.
What is the SMILES notation for 11-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene?
The canonical SMILES for 11-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4nc5cc6ccccc6cc5c5nc6ccccc6n45)cc3)n2)cc1.
What is the InChIKey of 11-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene?
The InChIKey is ZNBRXFVNBUFGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25N5/c1-3-11-26(12-4-1)34-25-35(27-13-5-2-6-14-27)42-38(41-34)28-19-21-29(22-20-28)39-44-36-24-31-16-8-7-15-30(31)23-32(36)40-43-33-17-9-10-18-37(33)45(39)40/h1-25H.
What are the key properties of 11-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene?
11-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene has a molecular weight of 575.68 g/mol, XLogP of 9.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene is sourced from PubChem (CID 70807742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).