12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylnaphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene

C51H32N4 — CID 155449848

IUPAC12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylnaphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3c(-c4ccccc4)cc(-n4c5cc6ccccc6cc5c5cc6ccccc6cc54)c4ccccc34)n2)cc1
InChIInChI=1S/C51H32N4/c1-4-16-33(17-5-1)42-32-47(55-45-30-38-24-12-10-22-36(38)28-43(45)44-29-37-23-11-13-25-39(37)31-46(44)55)40-26-14-15-27-41(40)48(42)51-53-49(34-18-6-2-7-19-34)52-50(54-51)35-20-8-3-9-21-35/h1-32H
InChIKeyVJYKCYJCXOGOMZ-UHFFFAOYSA-N
MW700.85 g/mol
LogP13.10
Rot. Bonds5

About 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylnaphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene

12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylnaphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene (PubChem CID 155449848) has the molecular formula C51H32N4 and a molecular weight of 700.85 g/mol. Its IUPAC name is 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylnaphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene.

Molecular Properties

Compound Name12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylnaphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
PubChem CID155449848
Molecular FormulaC51H32N4
Molecular Weight700.85 g/mol
Exact Mass700.26
IUPAC Name12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylnaphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3c(-c4ccccc4)cc(-n4c5cc6ccccc6cc5c5cc6ccccc6cc54)c4ccccc34)n2)cc1
InChIInChI=1S/C51H32N4/c1-4-16-33(17-5-1)42-32-47(55-45-30-38-24-12-10-22-36(38)28-43(45)44-29-37-23-11-13-25-39(37)31-46(44)55)40-26-14-15-27-41(40)48(42)51-53-49(34-18-6-2-7-19-34)52-50(54-51)35-20-8-3-9-21-35/h1-32H
InChIKeyVJYKCYJCXOGOMZ-UHFFFAOYSA-N
XLogP13.10
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.85
LogP ≤ 513.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylnaphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene with MolForge

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Related Compounds

12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-naphthalen-1-ylnaphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 155449844
12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylnaphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
CID 155450693
12-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-3-phenyl-6-(3-phenylphenyl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 155450851
12-[1-naphthalen-1-yl-4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 170658482
12-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-3-phenyl-6-(3-phenylphenyl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
CID 155450203
12-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-3-naphthalen-1-ylnaphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 155449939
12-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 70836926
5-[4-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-5-(2-phenylphenyl)phenyl]benzo[b]carbazole
CID 155450391
12-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-3-phenyl-6-(3-phenylphenyl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
CID 155450170
5-[5-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-1-yl]benzo[b]carbazole
CID 134603616
12-[4-(4-dibenzofuran-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-3-phenylnaphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
CID 155450699
12-[2-naphthalen-2-yl-4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 155450043

Frequently Asked Questions

What is the IUPAC name of 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylnaphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?
The IUPAC name of 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylnaphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene (CID 155449848) is 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylnaphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene.
What is the SMILES notation for 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylnaphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?
The canonical SMILES for 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylnaphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3c(-c4ccccc4)cc(-n4c5cc6ccccc6cc5c5cc6ccccc6cc54)c4ccccc34)n2)cc1.
What is the InChIKey of 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylnaphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?
The InChIKey is VJYKCYJCXOGOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N4/c1-4-16-33(17-5-1)42-32-47(55-45-30-38-24-12-10-22-36(38)28-43(45)44-29-37-23-11-13-25-39(37)31-46(44)55)40-26-14-15-27-41(40)48(42)51-53-49(34-18-6-2-7-19-34)52-50(54-51)35-20-8-3-9-21-35/h1-32H.
What are the key properties of 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylnaphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?
12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylnaphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene has a molecular weight of 700.85 g/mol, XLogP of 13.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylnaphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene is sourced from PubChem (CID 155449848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).