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

C54H39N5 — CID 137240864

IUPAC4-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
SMILESC1=C(c2ccc(-c3cccc(N4c5c(c6cccnc6c6ccccc56)NC4c4ccccc4)c3)cc2)NC(c2ccccc2)N=C1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C54H39N5/c1-4-14-36(15-5-1)37-25-29-39(30-26-37)48-35-49(57-53(56-48)41-16-6-2-7-17-41)40-31-27-38(28-32-40)43-20-12-21-44(34-43)59-52-46-23-11-10-22-45(46)50-47(24-13-33-55-50)51(52)58-54(59)42-18-8-3-9-19-42/h1-35,53-54,57-58H
InChIKeyKXEXGPFHLBTDIV-UHFFFAOYSA-N
MW757.94 g/mol
LogP13.12
Rot. Bonds7

About 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

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 (PubChem CID 137240864) has the molecular formula C54H39N5 and a molecular weight of 757.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID137240864
Molecular FormulaC54H39N5
Molecular Weight757.94 g/mol
Exact Mass757.32
IUPAC Name4-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
SMILESC1=C(c2ccc(-c3cccc(N4c5c(c6cccnc6c6ccccc56)NC4c4ccccc4)c3)cc2)NC(c2ccccc2)N=C1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C54H39N5/c1-4-14-36(15-5-1)37-25-29-39(30-26-37)48-35-49(57-53(56-48)41-16-6-2-7-17-41)40-31-27-38(28-32-40)43-20-12-21-44(34-43)59-52-46-23-11-10-22-45(46)50-47(24-13-33-55-50)51(52)58-54(59)42-18-8-3-9-19-42/h1-35,53-54,57-58H
InChIKeyKXEXGPFHLBTDIV-UHFFFAOYSA-N
XLogP13.12
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.94
LogP ≤ 513.12
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-[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 with MolForge

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Related Compounds

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-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]phenyl]carbazole
CID 144680701
4,6-diphenyl-2-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]-1,2-dihydropyrimidine
CID 174243578
9-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]carbazole
CID 155382380
4-[4-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]naphthalen-1-yl]-2,6-diphenyl-1,2-dihydro-1,3,5-triazine
CID 148755581
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
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
3-[7-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]naphthalen-1-yl]naphthalene-1-carbonitrile
CID 142487970
6-carbazol-9-yl-9-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)-2,6-diphenylphenyl]-2-phenylcarbazole
CID 164968420
2,6-diphenyl-4-(4-phenylnaphthalen-2-yl)-1,2-dihydropyrimidine
CID 174321754
4,6-diphenyl-2-[3-(14-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]-1,2-dihydropyrimidine
CID 167167379
4,6-diphenyl-2-[4-[2-(4-phenylphenyl)propan-2-yl]phenyl]-1,2-dihydropyrimidine
CID 130392498

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=C(c2ccc(-c3cccc(N4c5c(c6cccnc6c6ccccc56)NC4c4ccccc4)c3)cc2)NC(c2ccccc2)N=C1c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 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?
The InChIKey is KXEXGPFHLBTDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H39N5/c1-4-14-36(15-5-1)37-25-29-39(30-26-37)48-35-49(57-53(56-48)41-16-6-2-7-17-41)40-31-27-38(28-32-40)43-20-12-21-44(34-43)59-52-46-23-11-10-22-45(46)50-47(24-13-33-55-50)51(52)58-54(59)42-18-8-3-9-19-42/h1-35,53-54,57-58H.
What are the key properties of 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?
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 has a molecular weight of 757.94 g/mol, XLogP of 13.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137240864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).