18-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-7-phenyl-7,18-diazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,8,10,12,14,16-octaene

C43H29N5 — CID 136952100

IUPAC18-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-7-phenyl-7,18-diazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,8,10,12,14,16-octaene
SMILESc1ccc(C2=NC(c3ccccc3)NC(c3cccc(-n4c5cccc6c7ccn(-c8ccccc8)c7c7cccc4c7c65)c3)=N2)cc1
InChIInChI=1S/C43H29N5/c1-4-13-28(14-5-1)41-44-42(29-15-6-2-7-16-29)46-43(45-41)30-17-10-20-32(27-30)48-36-23-11-21-33-34-25-26-47(31-18-8-3-9-19-31)40(34)35-22-12-24-37(48)39(35)38(33)36/h1-27,41H,(H,44,45,46)
InChIKeyYEXPIMQDQRLVFK-UHFFFAOYSA-N
MW615.74 g/mol
LogP9.81
Rot. Bonds5

About 18-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-7-phenyl-7,18-diazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,8,10,12,14,16-octaene

18-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-7-phenyl-7,18-diazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,8,10,12,14,16-octaene (PubChem CID 136952100) has the molecular formula C43H29N5 and a molecular weight of 615.74 g/mol. Its IUPAC name is 18-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-7-phenyl-7,18-diazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,8,10,12,14,16-octaene.

Molecular Properties

Compound Name18-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-7-phenyl-7,18-diazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,8,10,12,14,16-octaene
PubChem CID136952100
Molecular FormulaC43H29N5
Molecular Weight615.74 g/mol
Exact Mass615.24
IUPAC Name18-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-7-phenyl-7,18-diazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,8,10,12,14,16-octaene
SMILESc1ccc(C2=NC(c3ccccc3)NC(c3cccc(-n4c5cccc6c7ccn(-c8ccccc8)c7c7cccc4c7c65)c3)=N2)cc1
InChIInChI=1S/C43H29N5/c1-4-13-28(14-5-1)41-44-42(29-15-6-2-7-16-29)46-43(45-41)30-17-10-20-32(27-30)48-36-23-11-21-33-34-25-26-47(31-18-8-3-9-19-31)40(34)35-22-12-24-37(48)39(35)38(33)36/h1-27,41H,(H,44,45,46)
InChIKeyYEXPIMQDQRLVFK-UHFFFAOYSA-N
XLogP9.81
TPSA46.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.74
LogP ≤ 59.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 18-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-7-phenyl-7,18-diazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,8,10,12,14,16-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-7-phenyl-7,18-diazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,8,10,12,14,16-octaene?
The IUPAC name of 18-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-7-phenyl-7,18-diazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,8,10,12,14,16-octaene (CID 136952100) is 18-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-7-phenyl-7,18-diazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,8,10,12,14,16-octaene.
What is the SMILES notation for 18-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-7-phenyl-7,18-diazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,8,10,12,14,16-octaene?
The canonical SMILES for 18-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-7-phenyl-7,18-diazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,8,10,12,14,16-octaene is c1ccc(C2=NC(c3ccccc3)NC(c3cccc(-n4c5cccc6c7ccn(-c8ccccc8)c7c7cccc4c7c65)c3)=N2)cc1.
What is the InChIKey of 18-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-7-phenyl-7,18-diazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,8,10,12,14,16-octaene?
The InChIKey is YEXPIMQDQRLVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H29N5/c1-4-13-28(14-5-1)41-44-42(29-15-6-2-7-16-29)46-43(45-41)30-17-10-20-32(27-30)48-36-23-11-21-33-34-25-26-47(31-18-8-3-9-19-31)40(34)35-22-12-24-37(48)39(35)38(33)36/h1-27,41H,(H,44,45,46).
What are the key properties of 18-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-7-phenyl-7,18-diazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,8,10,12,14,16-octaene?
18-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-7-phenyl-7,18-diazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,8,10,12,14,16-octaene has a molecular weight of 615.74 g/mol, XLogP of 9.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-7-phenyl-7,18-diazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,8,10,12,14,16-octaene is sourced from PubChem (CID 136952100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).