4-(3-triphenylen-2-ylphenyl)-3,5,18-triazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene

C39H23N3 — CID 158630477

IUPAC4-(3-triphenylen-2-ylphenyl)-3,5,18-triazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene
SMILESc1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-c2ncc3c4ccccc4c4cccnc4c3n2)c1
InChIInChI=1S/C39H23N3/c1-2-13-29-27(11-1)28-12-3-5-15-31(28)35-22-25(18-19-33(29)35)24-9-7-10-26(21-24)39-41-23-36-32-16-6-4-14-30(32)34-17-8-20-40-37(34)38(36)42-39/h1-23H
InChIKeyOFFCZLOQIWLNPN-UHFFFAOYSA-N
MW533.63 g/mol
LogP10.12
Rot. Bonds2

About 4-(3-triphenylen-2-ylphenyl)-3,5,18-triazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene

4-(3-triphenylen-2-ylphenyl)-3,5,18-triazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene (PubChem CID 158630477) has the molecular formula C39H23N3 and a molecular weight of 533.63 g/mol. Its IUPAC name is 4-(3-triphenylen-2-ylphenyl)-3,5,18-triazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene.

Molecular Properties

Compound Name4-(3-triphenylen-2-ylphenyl)-3,5,18-triazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene
PubChem CID158630477
Molecular FormulaC39H23N3
Molecular Weight533.63 g/mol
Exact Mass533.19
IUPAC Name4-(3-triphenylen-2-ylphenyl)-3,5,18-triazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene
SMILESc1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-c2ncc3c4ccccc4c4cccnc4c3n2)c1
InChIInChI=1S/C39H23N3/c1-2-13-29-27(11-1)28-12-3-5-15-31(28)35-22-25(18-19-33(29)35)24-9-7-10-26(21-24)39-41-23-36-32-16-6-4-14-30(32)34-17-8-20-40-37(34)38(36)42-39/h1-23H
InChIKeyOFFCZLOQIWLNPN-UHFFFAOYSA-N
XLogP10.12
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.63
LogP ≤ 510.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(3-triphenylen-2-ylphenyl)-3,5,18-triazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene with MolForge

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Related Compounds

2-(3-triphenylen-2-ylphenyl)pyrimidine
CID 158485358
4-(3-dibenzofuran-3-ylphenyl)-17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene
CID 139484171
11-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]benzo[f][1,10]phenanthroline;3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenanthro[9,10-b]pyrazine;2-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenanthro[9,10-b]pyridine;2-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenanthro[9,10-d]pyrimidine;2-(3,5-diphenylphenyl)-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine;2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenanthro[9,10-b]pyridine;3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenanthro[9,10-b]pyridine;3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenanthro[9,10-c]pyridine
CID 158087053
5-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)-3,4,6,12-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),3,5,8(13),9,11,14,16-nonaene
CID 158148392
2-(3-chlorophenyl)phenanthro[9,10-d]pyrimidine
CID 121433910
7,10-bis[3-(3-phenanthren-1-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine
CID 168745164
4-(3-carbazol-9-ylphenyl)-17-[3-(4-phenylphenyl)phenyl]-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene
CID 139484320
4-(3-phenylphenyl)-2-[3-(3-triphenylen-2-ylphenyl)phenyl]pyrimidine
CID 137389682
2-(3-pyrimidin-2-ylphenyl)-9-(3-triphenylen-2-ylphenyl)-1,10-phenanthroline
CID 134167637
2,4-bis(3-phenylphenyl)-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine
CID 118545362
2-phenyl-4-[4-[3-[3-[4-[4-(4-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]phenyl]-6-triphenylen-2-yl-1,3,5-triazine
CID 155380136
10-(3-dibenzothiophen-2-ylphenyl)phenanthro[9,10-b]pyrazine
CID 88858573

Frequently Asked Questions

What is the IUPAC name of 4-(3-triphenylen-2-ylphenyl)-3,5,18-triazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene?
The IUPAC name of 4-(3-triphenylen-2-ylphenyl)-3,5,18-triazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene (CID 158630477) is 4-(3-triphenylen-2-ylphenyl)-3,5,18-triazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene.
What is the SMILES notation for 4-(3-triphenylen-2-ylphenyl)-3,5,18-triazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene?
The canonical SMILES for 4-(3-triphenylen-2-ylphenyl)-3,5,18-triazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene is c1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-c2ncc3c4ccccc4c4cccnc4c3n2)c1.
What is the InChIKey of 4-(3-triphenylen-2-ylphenyl)-3,5,18-triazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene?
The InChIKey is OFFCZLOQIWLNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23N3/c1-2-13-29-27(11-1)28-12-3-5-15-31(28)35-22-25(18-19-33(29)35)24-9-7-10-26(21-24)39-41-23-36-32-16-6-4-14-30(32)34-17-8-20-40-37(34)38(36)42-39/h1-23H.
What are the key properties of 4-(3-triphenylen-2-ylphenyl)-3,5,18-triazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene?
4-(3-triphenylen-2-ylphenyl)-3,5,18-triazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene has a molecular weight of 533.63 g/mol, XLogP of 10.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-triphenylen-2-ylphenyl)-3,5,18-triazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene is sourced from PubChem (CID 158630477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).