6-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)naphthalen-1-yl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene

C56H37N5 — CID 163797191

IUPAC6-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)naphthalen-1-yl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene
SMILESc1ccc(C2=NC(c3ccc(-c4ccc5c6c7c(-c8ccccc8)nc8ccccc8c7ccc6n(-c6ccccc6)c5c4)c4ccccc34)=NC(c3ccccc3)N2)cc1
InChIInChI=1S/C56H37N5/c1-5-17-36(18-6-1)53-52-45(44-27-15-16-28-48(44)57-53)33-34-49-51(52)47-30-29-39(35-50(47)61(49)40-23-11-4-12-24-40)41-31-32-46(43-26-14-13-25-42(41)43)56-59-54(37-19-7-2-8-20-37)58-55(60-56)38-21-9-3-10-22-38/h1-35,54H,(H,58,59,60)
InChIKeyNBVJWLNUNABGRS-UHFFFAOYSA-N
MW779.95 g/mol
LogP13.47
Rot. Bonds6

About 6-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)naphthalen-1-yl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene

6-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)naphthalen-1-yl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene (PubChem CID 163797191) has the molecular formula C56H37N5 and a molecular weight of 779.95 g/mol. Its IUPAC name is 6-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)naphthalen-1-yl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene.

Molecular Properties

Compound Name6-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)naphthalen-1-yl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene
PubChem CID163797191
Molecular FormulaC56H37N5
Molecular Weight779.95 g/mol
Exact Mass779.30
IUPAC Name6-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)naphthalen-1-yl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene
SMILESc1ccc(C2=NC(c3ccc(-c4ccc5c6c7c(-c8ccccc8)nc8ccccc8c7ccc6n(-c6ccccc6)c5c4)c4ccccc34)=NC(c3ccccc3)N2)cc1
InChIInChI=1S/C56H37N5/c1-5-17-36(18-6-1)53-52-45(44-27-15-16-28-48(44)57-53)33-34-49-51(52)47-30-29-39(35-50(47)61(49)40-23-11-4-12-24-40)41-31-32-46(43-26-14-13-25-42(41)43)56-59-54(37-19-7-2-8-20-37)58-55(60-56)38-21-9-3-10-22-38/h1-35,54H,(H,58,59,60)
InChIKeyNBVJWLNUNABGRS-UHFFFAOYSA-N
XLogP13.47
TPSA54.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.95
LogP ≤ 513.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)naphthalen-1-yl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene
CID 164723972
7-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-2-(6-naphthalen-1-ylnaphthalen-2-yl)benzo[c]carbazole
CID 137214902
12-[4-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]-9,15-diphenyl-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 136934194
12-[4-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 167032341
4-[7-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)-9-phenylcarbazol-2-yl]-N,N-diphenylaniline
CID 137222615
3-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-5-phenyl-[1]benzofuro[3,2-c]carbazole
CID 138513984
7-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-3-naphthalen-1-ylbenzo[c]carbazole
CID 137214887
2-dibenzofuran-1-yl-9-[3-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]carbazole
CID 163852611
3-carbazol-9-yl-9-[4-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]carbazole
CID 136619917
7-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-3-(6-naphthalen-1-ylnaphthalen-2-yl)benzo[c]carbazole
CID 137214911
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
14-[3-[6-phenyl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 170106111

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)naphthalen-1-yl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene?
The IUPAC name of 6-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)naphthalen-1-yl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene (CID 163797191) is 6-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)naphthalen-1-yl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene.
What is the SMILES notation for 6-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)naphthalen-1-yl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene?
The canonical SMILES for 6-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)naphthalen-1-yl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene is c1ccc(C2=NC(c3ccc(-c4ccc5c6c7c(-c8ccccc8)nc8ccccc8c7ccc6n(-c6ccccc6)c5c4)c4ccccc34)=NC(c3ccccc3)N2)cc1.
What is the InChIKey of 6-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)naphthalen-1-yl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene?
The InChIKey is NBVJWLNUNABGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H37N5/c1-5-17-36(18-6-1)53-52-45(44-27-15-16-28-48(44)57-53)33-34-49-51(52)47-30-29-39(35-50(47)61(49)40-23-11-4-12-24-40)41-31-32-46(43-26-14-13-25-42(41)43)56-59-54(37-19-7-2-8-20-37)58-55(60-56)38-21-9-3-10-22-38/h1-35,54H,(H,58,59,60).
What are the key properties of 6-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)naphthalen-1-yl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene?
6-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)naphthalen-1-yl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene has a molecular weight of 779.95 g/mol, XLogP of 13.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)naphthalen-1-yl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene is sourced from PubChem (CID 163797191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).