12-[3-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),4,6,8,10,14,16,18,20-nonaene

C45H32N4 — CID 146360685

IUPAC12-[3-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),4,6,8,10,14,16,18,20-nonaene
SMILESC1=CC2=CC=C3C(c4c(ccc5ccccc45)N3c3cc(C4=NC(c5ccccc5)NC(c5ccccc5)=N4)cc4ccccc34)C2C=C1
InChIInChI=1S/C45H32N4/c1-3-15-31(16-4-1)43-46-44(32-17-5-2-6-18-32)48-45(47-43)34-27-33-19-9-10-20-35(33)40(28-34)49-38-25-23-29-13-7-11-21-36(29)41(38)42-37-22-12-8-14-30(37)24-26-39(42)49/h1-28,36,41,43H,(H,46,47,48)
InChIKeyAKDZDTXSXVYHMI-UHFFFAOYSA-N
MW628.78 g/mol
LogP10.29
Rot. Bonds4

About 12-[3-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),4,6,8,10,14,16,18,20-nonaene

12-[3-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),4,6,8,10,14,16,18,20-nonaene (PubChem CID 146360685) has the molecular formula C45H32N4 and a molecular weight of 628.78 g/mol. Its IUPAC name is 12-[3-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),4,6,8,10,14,16,18,20-nonaene.

Molecular Properties

Compound Name12-[3-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),4,6,8,10,14,16,18,20-nonaene
PubChem CID146360685
Molecular FormulaC45H32N4
Molecular Weight628.78 g/mol
Exact Mass628.26
IUPAC Name12-[3-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),4,6,8,10,14,16,18,20-nonaene
SMILESC1=CC2=CC=C3C(c4c(ccc5ccccc45)N3c3cc(C4=NC(c5ccccc5)NC(c5ccccc5)=N4)cc4ccccc34)C2C=C1
InChIInChI=1S/C45H32N4/c1-3-15-31(16-4-1)43-46-44(32-17-5-2-6-18-32)48-45(47-43)34-27-33-19-9-10-20-35(33)40(28-34)49-38-25-23-29-13-7-11-21-36(29)41(38)42-37-22-12-8-14-30(37)24-26-39(42)49/h1-28,36,41,43H,(H,46,47,48)
InChIKeyAKDZDTXSXVYHMI-UHFFFAOYSA-N
XLogP10.29
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.78
LogP ≤ 510.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 12-[3-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),4,6,8,10,14,16,18,20-nonaene with MolForge

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Related Compounds

12-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),4,6,8,10,14,16,18,20-nonaene
CID 146360657
4-[4-(2-naphthalen-2-ylnaphthalen-1-yl)phenyl]-2,6-diphenyl-1,2-dihydro-1,3,5-triazine
CID 154940466
9-[3-carbazol-9-yl-5-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]carbazole
CID 137220453
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
12-[2-[4-[2-phenyl-4-(6-phenylnaphthalen-2-yl)-1,2-dihydro-1,3,5-triazin-6-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 167032343
9-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-3-naphthalen-2-yl-6-(3-phenanthren-9-ylphenyl)carbazole
CID 137213155
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
2-[4-[6-[4-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 139339084
4-(11,11-dimethyl-6-naphthalen-2-ylbenzo[a]fluoren-9-yl)-2,6-diphenyl-1,2-dihydro-1,3,5-triazine
CID 170411210
2-naphthalen-2-yl-6-[3-phenanthren-2-yl-5-(4-pyridin-4-ylphenyl)phenyl]-4-phenyl-1,2-dihydro-1,3,5-triazine
CID 137256270
12-phenyl-16-[3-[4-phenyl-2-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]naphthalen-1-yl]-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 137246423
5-[4-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenazine
CID 136941858

Frequently Asked Questions

What is the IUPAC name of 12-[3-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),4,6,8,10,14,16,18,20-nonaene?
The IUPAC name of 12-[3-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),4,6,8,10,14,16,18,20-nonaene (CID 146360685) is 12-[3-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),4,6,8,10,14,16,18,20-nonaene.
What is the SMILES notation for 12-[3-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),4,6,8,10,14,16,18,20-nonaene?
The canonical SMILES for 12-[3-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),4,6,8,10,14,16,18,20-nonaene is C1=CC2=CC=C3C(c4c(ccc5ccccc45)N3c3cc(C4=NC(c5ccccc5)NC(c5ccccc5)=N4)cc4ccccc34)C2C=C1.
What is the InChIKey of 12-[3-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),4,6,8,10,14,16,18,20-nonaene?
The InChIKey is AKDZDTXSXVYHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32N4/c1-3-15-31(16-4-1)43-46-44(32-17-5-2-6-18-32)48-45(47-43)34-27-33-19-9-10-20-35(33)40(28-34)49-38-25-23-29-13-7-11-21-36(29)41(38)42-37-22-12-8-14-30(37)24-26-39(42)49/h1-28,36,41,43H,(H,46,47,48).
What are the key properties of 12-[3-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),4,6,8,10,14,16,18,20-nonaene?
12-[3-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),4,6,8,10,14,16,18,20-nonaene has a molecular weight of 628.78 g/mol, XLogP of 10.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),4,6,8,10,14,16,18,20-nonaene is sourced from PubChem (CID 146360685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).