18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaene

C45H26N4 — CID 162770195

IUPAC18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5cccc6c5c5c7c(ccc8ccc9cccc-6c9c87)ccc54)c3)n2)cc1
InChIInChI=1S/C45H26N4/c1-3-10-30(11-4-1)43-46-44(31-12-5-2-6-13-31)48-45(47-43)32-15-7-16-33(26-32)49-36-19-9-18-35-34-17-8-14-27-20-21-28-22-23-29-24-25-37(49)42(41(35)36)40(29)39(28)38(27)34/h1-26H
InChIKeyNCLKBPVKCCNMRH-UHFFFAOYSA-N
MW622.73 g/mol
LogP11.41
Rot. Bonds4

About 18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaene

18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaene (PubChem CID 162770195) has the molecular formula C45H26N4 and a molecular weight of 622.73 g/mol. Its IUPAC name is 18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaene.

Molecular Properties

Compound Name18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaene
PubChem CID162770195
Molecular FormulaC45H26N4
Molecular Weight622.73 g/mol
Exact Mass622.22
IUPAC Name18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5cccc6c5c5c7c(ccc8ccc9cccc-6c9c87)ccc54)c3)n2)cc1
InChIInChI=1S/C45H26N4/c1-3-10-30(11-4-1)43-46-44(31-12-5-2-6-13-31)48-45(47-43)32-15-7-16-33(26-32)49-36-19-9-18-35-34-17-8-14-27-20-21-28-22-23-29-24-25-37(49)42(41(35)36)40(29)39(28)38(27)34/h1-26H
InChIKeyNCLKBPVKCCNMRH-UHFFFAOYSA-N
XLogP11.41
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.73
LogP ≤ 511.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaene with MolForge

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Related Compounds

23-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
CID 146321372
23-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
CID 164764696
27-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-27-azaheptacyclo[16.7.1.110,13.02,11.03,8.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12(17),13,15,18,20,22(26),23-tridecaene
CID 155429721
23-[3-(10-phenylanthracen-9-yl)phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
CID 158340631
9-[3-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-9-azahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene
CID 164845453
23-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
CID 139497776
4-[4-(27-azaheptacyclo[16.7.1.13,25.02,7.08,17.010,15.022,26]heptacosa-1(25),2(7),3,5,8,10,12,14,16,18,20,22(26),23-tridecaen-27-yl)phenyl]-N,N-diphenylaniline;27-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-27-azaheptacyclo[16.7.1.13,25.02,7.08,17.010,15.022,26]heptacosa-1(25),2(7),3,5,8,10,12,14,16,18,20,22(26),23-tridecaene
CID 159875577
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,19-diazahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene
CID 164845521
4-(9-phenylcarbazol-4-yl)-9-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 155305706
1-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-phenylbenzo[c]carbazole
CID 155473781
7-[3-(4-fluoranthen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[c]carbazole
CID 170109568
15-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4,15-diazaoctacyclo[14.12.0.02,14.03,11.04,26.05,10.019,28.022,27]octacosa-1(16),2(14),3(11),5,7,9,12,17,19(28),20,22(27),23,25-tridecaene
CID 162770140

Frequently Asked Questions

What is the IUPAC name of 18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaene?
The IUPAC name of 18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaene (CID 162770195) is 18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaene.
What is the SMILES notation for 18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaene?
The canonical SMILES for 18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5cccc6c5c5c7c(ccc8ccc9cccc-6c9c87)ccc54)c3)n2)cc1.
What is the InChIKey of 18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaene?
The InChIKey is NCLKBPVKCCNMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26N4/c1-3-10-30(11-4-1)43-46-44(31-12-5-2-6-13-31)48-45(47-43)32-15-7-16-33(26-32)49-36-19-9-18-35-34-17-8-14-27-20-21-28-22-23-29-24-25-37(49)42(41(35)36)40(29)39(28)38(27)34/h1-26H.
What are the key properties of 18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaene?
18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaene has a molecular weight of 622.73 g/mol, XLogP of 11.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaene is sourced from PubChem (CID 162770195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).