18-[3-[3-(4-benzyl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-4,18-diazapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,5,7,9,11(16),12,14-octaene

C50H33N5 — CID 144868654

IUPAC18-[3-[3-(4-benzyl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-4,18-diazapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,5,7,9,11(16),12,14-octaene
SMILESc1ccc(Cc2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-n5c6cccc7ccc8c9ccn(-c%10ccccc%10)c9cc5c8c76)c4)c3)n2)cc1
InChIInChI=1S/C50H33N5/c1-4-13-33(14-5-1)29-46-51-49(35-15-6-2-7-16-35)53-50(52-46)38-20-10-18-36(30-38)37-19-11-23-40(31-37)55-43-24-12-17-34-25-26-42-41-27-28-54(39-21-8-3-9-22-39)44(41)32-45(55)48(42)47(34)43/h1-28,30-32H,29H2
InChIKeyQEFPSDOPPLICRH-UHFFFAOYSA-N
MW703.85 g/mol
LogP12.10
Rot. Bonds7

About 18-[3-[3-(4-benzyl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-4,18-diazapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,5,7,9,11(16),12,14-octaene

18-[3-[3-(4-benzyl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-4,18-diazapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,5,7,9,11(16),12,14-octaene (PubChem CID 144868654) has the molecular formula C50H33N5 and a molecular weight of 703.85 g/mol. Its IUPAC name is 18-[3-[3-(4-benzyl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-4,18-diazapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,5,7,9,11(16),12,14-octaene.

Molecular Properties

Compound Name18-[3-[3-(4-benzyl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-4,18-diazapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,5,7,9,11(16),12,14-octaene
PubChem CID144868654
Molecular FormulaC50H33N5
Molecular Weight703.85 g/mol
Exact Mass703.27
IUPAC Name18-[3-[3-(4-benzyl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-4,18-diazapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,5,7,9,11(16),12,14-octaene
SMILESc1ccc(Cc2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-n5c6cccc7ccc8c9ccn(-c%10ccccc%10)c9cc5c8c76)c4)c3)n2)cc1
InChIInChI=1S/C50H33N5/c1-4-13-33(14-5-1)29-46-51-49(35-15-6-2-7-16-35)53-50(52-46)38-20-10-18-36(30-38)37-19-11-23-40(31-37)55-43-24-12-17-34-25-26-42-41-27-28-54(39-21-8-3-9-22-39)44(41)32-45(55)48(42)47(34)43/h1-28,30-32H,29H2
InChIKeyQEFPSDOPPLICRH-UHFFFAOYSA-N
XLogP12.10
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.85
LogP ≤ 512.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 18-[3-[3-(4-benzyl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-4,18-diazapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,5,7,9,11(16),12,14-octaene with MolForge

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Related Compounds

6-[9-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazol-2-yl]-11-(3-phenylphenyl)-6,11-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene
CID 129303573
12-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-18-phenyl-12,18-diazahexacyclo[11.11.0.02,11.03,8.016,24.017,21]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(21),19,22-undecaene
CID 90223661
6-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-11-(3-phenylphenyl)-6,11-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene
CID 129303379
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,4-diphenylpyrrolo[2,3-b]carbazole
CID 163664965
6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylpyrrolo[2,3-c]carbazole
CID 90130563
12-[3-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 166916102
12-[3-[4-[4-phenyl-6-(9-phenylcarbazol-2-yl)-1,3,5-triazin-2-yl]phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 166916096
10-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3-phenylpyrrolo[3,2-a]carbazole
CID 123855257
9-[3-(4-benzo[g]phenanthren-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 170109000
18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(1λ3-iodacyclohexa-2,4,6-trien-3-yl)-4,18-diazapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,5,7,9,11(16),12,14-octaene
CID 144868789
12-[3-[3-[4-naphthalen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 166916101
12-[3-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 118449206

Frequently Asked Questions

What is the IUPAC name of 18-[3-[3-(4-benzyl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-4,18-diazapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,5,7,9,11(16),12,14-octaene?
The IUPAC name of 18-[3-[3-(4-benzyl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-4,18-diazapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,5,7,9,11(16),12,14-octaene (CID 144868654) is 18-[3-[3-(4-benzyl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-4,18-diazapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,5,7,9,11(16),12,14-octaene.
What is the SMILES notation for 18-[3-[3-(4-benzyl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-4,18-diazapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,5,7,9,11(16),12,14-octaene?
The canonical SMILES for 18-[3-[3-(4-benzyl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-4,18-diazapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,5,7,9,11(16),12,14-octaene is c1ccc(Cc2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-n5c6cccc7ccc8c9ccn(-c%10ccccc%10)c9cc5c8c76)c4)c3)n2)cc1.
What is the InChIKey of 18-[3-[3-(4-benzyl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-4,18-diazapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,5,7,9,11(16),12,14-octaene?
The InChIKey is QEFPSDOPPLICRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H33N5/c1-4-13-33(14-5-1)29-46-51-49(35-15-6-2-7-16-35)53-50(52-46)38-20-10-18-36(30-38)37-19-11-23-40(31-37)55-43-24-12-17-34-25-26-42-41-27-28-54(39-21-8-3-9-22-39)44(41)32-45(55)48(42)47(34)43/h1-28,30-32H,29H2.
What are the key properties of 18-[3-[3-(4-benzyl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-4,18-diazapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,5,7,9,11(16),12,14-octaene?
18-[3-[3-(4-benzyl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-4,18-diazapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,5,7,9,11(16),12,14-octaene has a molecular weight of 703.85 g/mol, XLogP of 12.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[3-[3-(4-benzyl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-4,18-diazapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,5,7,9,11(16),12,14-octaene is sourced from PubChem (CID 144868654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).