5-phenyl-4-[4-[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),3,7(12),8,10,13,15-octaene

C54H37N5 — CID 129269108

IUPAC5-phenyl-4-[4-[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),3,7(12),8,10,13,15-octaene
SMILESC1=C(c2ccc(-c3ccc(-c4nc5c6ccccc6c6ccncc6c5n4-c4ccccc4)cc3)cc2)NC(c2ccccc2)N=C1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C54H37N5/c1-4-12-36(13-5-1)37-20-26-40(27-21-37)49-34-50(57-53(56-49)42-14-6-2-7-15-42)41-28-22-38(23-29-41)39-24-30-43(31-25-39)54-58-51-47-19-11-10-18-45(47)46-32-33-55-35-48(46)52(51)59(54)44-16-8-3-9-17-44/h1-35,53,57H
InChIKeyAVJXAKHZKJRVEV-UHFFFAOYSA-N
MW755.93 g/mol
LogP12.86
Rot. Bonds7

About 5-phenyl-4-[4-[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),3,7(12),8,10,13,15-octaene

5-phenyl-4-[4-[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),3,7(12),8,10,13,15-octaene (PubChem CID 129269108) has the molecular formula C54H37N5 and a molecular weight of 755.93 g/mol. Its IUPAC name is 5-phenyl-4-[4-[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),3,7(12),8,10,13,15-octaene.

Molecular Properties

Compound Name5-phenyl-4-[4-[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),3,7(12),8,10,13,15-octaene
PubChem CID129269108
Molecular FormulaC54H37N5
Molecular Weight755.93 g/mol
Exact Mass755.30
IUPAC Name5-phenyl-4-[4-[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),3,7(12),8,10,13,15-octaene
SMILESC1=C(c2ccc(-c3ccc(-c4nc5c6ccccc6c6ccncc6c5n4-c4ccccc4)cc3)cc2)NC(c2ccccc2)N=C1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C54H37N5/c1-4-12-36(13-5-1)37-20-26-40(27-21-37)49-34-50(57-53(56-49)42-14-6-2-7-15-42)41-28-22-38(23-29-41)39-24-30-43(31-25-39)54-58-51-47-19-11-10-18-45(47)46-32-33-55-35-48(46)52(51)59(54)44-16-8-3-9-17-44/h1-35,53,57H
InChIKeyAVJXAKHZKJRVEV-UHFFFAOYSA-N
XLogP12.86
TPSA55.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.93
LogP ≤ 512.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-phenyl-4-[4-[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),3,7(12),8,10,13,15-octaene with MolForge

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Related Compounds

4-naphthalen-1-yl-3-[4-[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),4,7(12),8,10,13,15-octaene
CID 129268919
5-(4-methylphenyl)-4-phenyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene
CID 129269074
4-phenyl-3-[4-[4-[2-phenyl-4-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidin-6-yl]phenyl]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 129268886
9-[4-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]phenyl]carbazole
CID 144680701
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
9-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]carbazole
CID 155382380
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-(4-methylphenyl)-2-phenylphenanthro[9,10-d]imidazole
CID 139176008
6-[3-(2-phenylphenanthro[9,10-d]imidazol-3-yl)phenyl]-[1]benzothiolo[2,3-c]pyridine
CID 126500748
11-phenyl-12-[4-[2-(4-phenylphenyl)phenanthro[9,10-d]imidazol-3-yl]phenyl]indolo[2,3-a]carbazole
CID 126500785
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
4,6-diphenyl-2-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]-1,2-dihydropyrimidine
CID 174243578

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-4-[4-[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),3,7(12),8,10,13,15-octaene?
The IUPAC name of 5-phenyl-4-[4-[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),3,7(12),8,10,13,15-octaene (CID 129269108) is 5-phenyl-4-[4-[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),3,7(12),8,10,13,15-octaene.
What is the SMILES notation for 5-phenyl-4-[4-[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),3,7(12),8,10,13,15-octaene?
The canonical SMILES for 5-phenyl-4-[4-[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),3,7(12),8,10,13,15-octaene is C1=C(c2ccc(-c3ccc(-c4nc5c6ccccc6c6ccncc6c5n4-c4ccccc4)cc3)cc2)NC(c2ccccc2)N=C1c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 5-phenyl-4-[4-[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),3,7(12),8,10,13,15-octaene?
The InChIKey is AVJXAKHZKJRVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H37N5/c1-4-12-36(13-5-1)37-20-26-40(27-21-37)49-34-50(57-53(56-49)42-14-6-2-7-15-42)41-28-22-38(23-29-41)39-24-30-43(31-25-39)54-58-51-47-19-11-10-18-45(47)46-32-33-55-35-48(46)52(51)59(54)44-16-8-3-9-17-44/h1-35,53,57H.
What are the key properties of 5-phenyl-4-[4-[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),3,7(12),8,10,13,15-octaene?
5-phenyl-4-[4-[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),3,7(12),8,10,13,15-octaene has a molecular weight of 755.93 g/mol, XLogP of 12.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-4-[4-[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),3,7(12),8,10,13,15-octaene is sourced from PubChem (CID 129269108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).