23-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-23-azahexacyclo[16.6.1.02,11.04,9.012,17.022,25]pentacosa-1(24),2,4,6,8,10,12,14,16,18(25),19,21-dodecaene

C45H30N4 — CID 138512286

IUPAC23-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-23-azahexacyclo[16.6.1.02,11.04,9.012,17.022,25]pentacosa-1(24),2,4,6,8,10,12,14,16,18(25),19,21-dodecaene
SMILESc1ccc(C2=NC(c3ccc(-n4cc5c6c(cccc64)-c4ccccc4-c4cc6ccccc6cc4-5)cc3)=NC(c3ccccc3)N2)cc1
InChIInChI=1S/C45H30N4/c1-3-12-29(13-4-1)43-46-44(30-14-5-2-6-15-30)48-45(47-43)31-22-24-34(25-23-31)49-28-40-39-27-33-17-8-7-16-32(33)26-38(39)36-19-10-9-18-35(36)37-20-11-21-41(49)42(37)40/h1-28,43H,(H,46,47,48)
InChIKeyFATNGHKHWNVEIJ-UHFFFAOYSA-N
MW626.76 g/mol
LogP10.59
Rot. Bonds4

About 23-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-23-azahexacyclo[16.6.1.02,11.04,9.012,17.022,25]pentacosa-1(24),2,4,6,8,10,12,14,16,18(25),19,21-dodecaene

23-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-23-azahexacyclo[16.6.1.02,11.04,9.012,17.022,25]pentacosa-1(24),2,4,6,8,10,12,14,16,18(25),19,21-dodecaene (PubChem CID 138512286) has the molecular formula C45H30N4 and a molecular weight of 626.76 g/mol. Its IUPAC name is 23-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-23-azahexacyclo[16.6.1.02,11.04,9.012,17.022,25]pentacosa-1(24),2,4,6,8,10,12,14,16,18(25),19,21-dodecaene.

Molecular Properties

Compound Name23-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-23-azahexacyclo[16.6.1.02,11.04,9.012,17.022,25]pentacosa-1(24),2,4,6,8,10,12,14,16,18(25),19,21-dodecaene
PubChem CID138512286
Molecular FormulaC45H30N4
Molecular Weight626.76 g/mol
Exact Mass626.25
IUPAC Name23-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-23-azahexacyclo[16.6.1.02,11.04,9.012,17.022,25]pentacosa-1(24),2,4,6,8,10,12,14,16,18(25),19,21-dodecaene
SMILESc1ccc(C2=NC(c3ccc(-n4cc5c6c(cccc64)-c4ccccc4-c4cc6ccccc6cc4-5)cc3)=NC(c3ccccc3)N2)cc1
InChIInChI=1S/C45H30N4/c1-3-12-29(13-4-1)43-46-44(30-14-5-2-6-15-30)48-45(47-43)31-22-24-34(25-23-31)49-28-40-39-27-33-17-8-7-16-32(33)26-38(39)36-19-10-9-18-35(36)37-20-11-21-41(49)42(37)40/h1-28,43H,(H,46,47,48)
InChIKeyFATNGHKHWNVEIJ-UHFFFAOYSA-N
XLogP10.59
TPSA41.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.76
LogP ≤ 510.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 23-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-23-azahexacyclo[16.6.1.02,11.04,9.012,17.022,25]pentacosa-1(24),2,4,6,8,10,12,14,16,18(25),19,21-dodecaene with MolForge

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Related Compounds

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
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
3-carbazol-9-yl-9-[4-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]carbazole
CID 136619917
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
4-[3-[3-(11,11-dimethylbenzo[b]fluoren-2-yl)phenyl]phenyl]-2,6-diphenyl-1,2-dihydro-1,3,5-triazine
CID 174245608
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
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
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
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
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
1-[9-[2-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]carbazol-4-yl]-5-phenylbenzo[b]carbazole
CID 174274955

Frequently Asked Questions

What is the IUPAC name of 23-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-23-azahexacyclo[16.6.1.02,11.04,9.012,17.022,25]pentacosa-1(24),2,4,6,8,10,12,14,16,18(25),19,21-dodecaene?
The IUPAC name of 23-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-23-azahexacyclo[16.6.1.02,11.04,9.012,17.022,25]pentacosa-1(24),2,4,6,8,10,12,14,16,18(25),19,21-dodecaene (CID 138512286) is 23-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-23-azahexacyclo[16.6.1.02,11.04,9.012,17.022,25]pentacosa-1(24),2,4,6,8,10,12,14,16,18(25),19,21-dodecaene.
What is the SMILES notation for 23-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-23-azahexacyclo[16.6.1.02,11.04,9.012,17.022,25]pentacosa-1(24),2,4,6,8,10,12,14,16,18(25),19,21-dodecaene?
The canonical SMILES for 23-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-23-azahexacyclo[16.6.1.02,11.04,9.012,17.022,25]pentacosa-1(24),2,4,6,8,10,12,14,16,18(25),19,21-dodecaene is c1ccc(C2=NC(c3ccc(-n4cc5c6c(cccc64)-c4ccccc4-c4cc6ccccc6cc4-5)cc3)=NC(c3ccccc3)N2)cc1.
What is the InChIKey of 23-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-23-azahexacyclo[16.6.1.02,11.04,9.012,17.022,25]pentacosa-1(24),2,4,6,8,10,12,14,16,18(25),19,21-dodecaene?
The InChIKey is FATNGHKHWNVEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N4/c1-3-12-29(13-4-1)43-46-44(30-14-5-2-6-15-30)48-45(47-43)31-22-24-34(25-23-31)49-28-40-39-27-33-17-8-7-16-32(33)26-38(39)36-19-10-9-18-35(36)37-20-11-21-41(49)42(37)40/h1-28,43H,(H,46,47,48).
What are the key properties of 23-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-23-azahexacyclo[16.6.1.02,11.04,9.012,17.022,25]pentacosa-1(24),2,4,6,8,10,12,14,16,18(25),19,21-dodecaene?
23-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-23-azahexacyclo[16.6.1.02,11.04,9.012,17.022,25]pentacosa-1(24),2,4,6,8,10,12,14,16,18(25),19,21-dodecaene has a molecular weight of 626.76 g/mol, XLogP of 10.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 23-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-23-azahexacyclo[16.6.1.02,11.04,9.012,17.022,25]pentacosa-1(24),2,4,6,8,10,12,14,16,18(25),19,21-dodecaene is sourced from PubChem (CID 138512286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).