3-phenyl-4-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]phenyl]-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),7(12),8,10,13,15-heptaene

C53H38N6 — CID 129268738

IUPAC3-phenyl-4-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]phenyl]-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),7(12),8,10,13,15-heptaene
SMILESc1ccc(-c2ccc(C3=NC(c4ccccc4)N=C(c4ccc(-c5ccc(C6Nc7c(c8ccccc8c8ccncc78)N6c6ccccc6)cc5)cc4)N3)cc2)cc1
InChIInChI=1S/C53H38N6/c1-4-12-35(13-5-1)36-20-26-40(27-21-36)51-56-50(39-14-6-2-7-15-39)57-52(58-51)41-28-22-37(23-29-41)38-24-30-42(31-25-38)53-55-48-47-34-54-33-32-45(47)44-18-10-11-19-46(44)49(48)59(53)43-16-8-3-9-17-43/h1-34,50,53,55H,(H,56,57,58)
InChIKeyXESLLTFDIATSLO-UHFFFAOYSA-N
MW758.93 g/mol
LogP12.48
Rot. Bonds7

About 3-phenyl-4-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]phenyl]-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),7(12),8,10,13,15-heptaene

3-phenyl-4-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]phenyl]-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),7(12),8,10,13,15-heptaene (PubChem CID 129268738) has the molecular formula C53H38N6 and a molecular weight of 758.93 g/mol. Its IUPAC name is 3-phenyl-4-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]phenyl]-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),7(12),8,10,13,15-heptaene.

Molecular Properties

Compound Name3-phenyl-4-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]phenyl]-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),7(12),8,10,13,15-heptaene
PubChem CID129268738
Molecular FormulaC53H38N6
Molecular Weight758.93 g/mol
Exact Mass758.32
IUPAC Name3-phenyl-4-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]phenyl]-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),7(12),8,10,13,15-heptaene
SMILESc1ccc(-c2ccc(C3=NC(c4ccccc4)N=C(c4ccc(-c5ccc(C6Nc7c(c8ccccc8c8ccncc78)N6c6ccccc6)cc5)cc4)N3)cc2)cc1
InChIInChI=1S/C53H38N6/c1-4-12-35(13-5-1)36-20-26-40(27-21-36)51-56-50(39-14-6-2-7-15-39)57-52(58-51)41-28-22-37(23-29-41)38-24-30-42(31-25-38)53-55-48-47-34-54-33-32-45(47)44-18-10-11-19-46(44)49(48)59(53)43-16-8-3-9-17-43/h1-34,50,53,55H,(H,56,57,58)
InChIKeyXESLLTFDIATSLO-UHFFFAOYSA-N
XLogP12.48
TPSA64.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.93
LogP ≤ 512.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-phenyl-4-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]phenyl]-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),7(12),8,10,13,15-heptaene with MolForge

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Related Compounds

3-phenyl-4-[4-[4-[6-phenyl-4-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]phenyl]-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),7(12),10,13,15-hexaene
CID 129268906
4-phenyl-3-[3-[4-[2-phenyl-4-(4-phenylphenyl)-1,2-dihydropyrimidin-6-yl]phenyl]phenyl]-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),7(12),8,10,13,15-heptaene
CID 163956337
3-[3-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]phenyl]-4-phenyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),8,10,13,15-octaene
CID 163520908
3-phenyl-2-[3-[6-phenyl-4-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]-1,2-dihydrobenzimidazole
CID 170061747
2-[4-(4-chlorophenyl)phenyl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 129197599
4-phenyl-3-[3-[4-[2-phenyl-4-(4-phenylphenyl)-1,2-dihydropyrimidin-6-yl]phenyl]phenyl]-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),7(12),8,10,13,15-heptaene
CID 137240864
2-(4-bromophenyl)-4,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 122477886
12-[4-[4-[2-phenyl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]phenyl]-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 166915678
2,6-diphenyl-4-(3-phenyl-5-pyridin-4-ylphenyl)-1,4-dihydro-1,3,5-triazine
CID 164758282
5-phenyl-12-[4-[2-phenyl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]indolo[3,2-c]carbazole
CID 162363414
2-phenanthren-3-yl-4-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine
CID 170227940
11-[4-[2-phenyl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]indolo[2,1-b][1,3]benzoxazole
CID 161208198

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-4-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]phenyl]-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),7(12),8,10,13,15-heptaene?
The IUPAC name of 3-phenyl-4-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]phenyl]-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),7(12),8,10,13,15-heptaene (CID 129268738) is 3-phenyl-4-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]phenyl]-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),7(12),8,10,13,15-heptaene.
What is the SMILES notation for 3-phenyl-4-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]phenyl]-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),7(12),8,10,13,15-heptaene?
The canonical SMILES for 3-phenyl-4-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]phenyl]-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),7(12),8,10,13,15-heptaene is c1ccc(-c2ccc(C3=NC(c4ccccc4)N=C(c4ccc(-c5ccc(C6Nc7c(c8ccccc8c8ccncc78)N6c6ccccc6)cc5)cc4)N3)cc2)cc1.
What is the InChIKey of 3-phenyl-4-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]phenyl]-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),7(12),8,10,13,15-heptaene?
The InChIKey is XESLLTFDIATSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H38N6/c1-4-12-35(13-5-1)36-20-26-40(27-21-36)51-56-50(39-14-6-2-7-15-39)57-52(58-51)41-28-22-37(23-29-41)38-24-30-42(31-25-38)53-55-48-47-34-54-33-32-45(47)44-18-10-11-19-46(44)49(48)59(53)43-16-8-3-9-17-43/h1-34,50,53,55H,(H,56,57,58).
What are the key properties of 3-phenyl-4-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]phenyl]-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),7(12),8,10,13,15-heptaene?
3-phenyl-4-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]phenyl]-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),7(12),8,10,13,15-heptaene has a molecular weight of 758.93 g/mol, XLogP of 12.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-4-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]phenyl]-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),7(12),8,10,13,15-heptaene is sourced from PubChem (CID 129268738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).