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

C54H39N5 — CID 129268886

IUPAC4-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
SMILESC1=C(c2ccc(-c3ccc(-n4c(-c5ccccc5)nc5c6cnccc6c6ccccc6c54)cc3)cc2)NC(c2ccccc2)NC1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C54H39N5/c1-4-12-36(13-5-1)37-20-24-40(25-21-37)49-34-50(57-53(56-49)42-14-6-2-7-15-42)41-26-22-38(23-27-41)39-28-30-44(31-29-39)59-52-47-19-11-10-18-45(47)46-32-33-55-35-48(46)51(52)58-54(59)43-16-8-3-9-17-43/h1-35,49,53,56-57H
InChIKeyPCCNHDXPWJACFZ-UHFFFAOYSA-N
MW757.94 g/mol
LogP12.70
Rot. Bonds7

About 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

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 (PubChem CID 129268886) has the molecular formula C54H39N5 and a molecular weight of 757.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID129268886
Molecular FormulaC54H39N5
Molecular Weight757.94 g/mol
Exact Mass757.32
IUPAC Name4-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
SMILESC1=C(c2ccc(-c3ccc(-n4c(-c5ccccc5)nc5c6cnccc6c6ccccc6c54)cc3)cc2)NC(c2ccccc2)NC1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C54H39N5/c1-4-12-36(13-5-1)37-20-24-40(25-21-37)49-34-50(57-53(56-49)42-14-6-2-7-15-42)41-26-22-38(23-27-41)39-28-30-44(31-29-39)59-52-47-19-11-10-18-45(47)46-32-33-55-35-48(46)51(52)58-54(59)43-16-8-3-9-17-43/h1-35,49,53,56-57H
InChIKeyPCCNHDXPWJACFZ-UHFFFAOYSA-N
XLogP12.70
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.94
LogP ≤ 512.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
3-[3-[3-(2,4-diphenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]phenyl]-4-phenyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),10,13,15-heptaene
CID 129269115
6-[4-[2-phenyl-6-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]furo[3,2-c]carbazole
CID 118228052
3-(4-methylphenyl)-2-phenylphenanthro[9,10-d]imidazole
CID 139176008
9-phenyl-19-[4-[6-phenyl-2-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 145280624
12-[4-(6-naphthalen-2-yl-2-phenyl-1,2,3,4-tetrahydropyrimidin-4-yl)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 145156400
9-[4-[6-[4-(1,2-dihydropyridin-4-yl)phenyl]-2-phenyl-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]carbazole
CID 121466919
11-phenyl-12-[4-[2-(4-phenylphenyl)phenanthro[9,10-d]imidazol-3-yl]phenyl]indolo[2,3-a]carbazole
CID 126500785
2-[1-[4-(2,6-diphenyl-1,2,3,4-tetrahydropyrimidin-4-yl)phenyl]naphthalen-2-yl]-4,6-diphenyl-1,3,5-triazinane
CID 129099634

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=C(c2ccc(-c3ccc(-n4c(-c5ccccc5)nc5c6cnccc6c6ccccc6c54)cc3)cc2)NC(c2ccccc2)NC1c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 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?
The InChIKey is PCCNHDXPWJACFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H39N5/c1-4-12-36(13-5-1)37-20-24-40(25-21-37)49-34-50(57-53(56-49)42-14-6-2-7-15-42)41-26-22-38(23-27-41)39-28-30-44(31-29-39)59-52-47-19-11-10-18-45(47)46-32-33-55-35-48(46)51(52)58-54(59)43-16-8-3-9-17-43/h1-35,49,53,56-57H.
What are the key properties of 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?
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 has a molecular weight of 757.94 g/mol, XLogP of 12.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129268886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).