5-(2,6-diphenylpyrimidin-4-yl)-9,15-diphenyl-14-(3-phenylphenyl)-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,8,11,14,16-octaene

C54H35N5 — CID 154621787

IUPAC5-(2,6-diphenylpyrimidin-4-yl)-9,15-diphenyl-14-(3-phenylphenyl)-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,8,11,14,16-octaene
SMILESc1ccc(-c2cccc(-c3c(-c4ccccc4)nc4c5c(ccn34)c(-c3ccccc3)nc3cc(-c4cc(-c6ccccc6)nc(-c6ccccc6)n4)ccc35)c2)cc1
InChIInChI=1S/C54H35N5/c1-6-17-36(18-7-1)41-27-16-28-43(33-41)52-51(39-23-12-4-13-24-39)58-54-49-44-30-29-42(34-48(44)55-50(38-21-10-3-11-22-38)45(49)31-32-59(52)54)47-35-46(37-19-8-2-9-20-37)56-53(57-47)40-25-14-5-15-26-40/h1-35H
InChIKeySMCAFMWDYNNDIS-UHFFFAOYSA-N
MW753.91 g/mol
LogP13.49
Rot. Bonds7

About 5-(2,6-diphenylpyrimidin-4-yl)-9,15-diphenyl-14-(3-phenylphenyl)-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,8,11,14,16-octaene

5-(2,6-diphenylpyrimidin-4-yl)-9,15-diphenyl-14-(3-phenylphenyl)-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,8,11,14,16-octaene (PubChem CID 154621787) has the molecular formula C54H35N5 and a molecular weight of 753.91 g/mol. Its IUPAC name is 5-(2,6-diphenylpyrimidin-4-yl)-9,15-diphenyl-14-(3-phenylphenyl)-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,8,11,14,16-octaene.

Molecular Properties

Compound Name5-(2,6-diphenylpyrimidin-4-yl)-9,15-diphenyl-14-(3-phenylphenyl)-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,8,11,14,16-octaene
PubChem CID154621787
Molecular FormulaC54H35N5
Molecular Weight753.91 g/mol
Exact Mass753.29
IUPAC Name5-(2,6-diphenylpyrimidin-4-yl)-9,15-diphenyl-14-(3-phenylphenyl)-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,8,11,14,16-octaene
SMILESc1ccc(-c2cccc(-c3c(-c4ccccc4)nc4c5c(ccn34)c(-c3ccccc3)nc3cc(-c4cc(-c6ccccc6)nc(-c6ccccc6)n4)ccc35)c2)cc1
InChIInChI=1S/C54H35N5/c1-6-17-36(18-7-1)41-27-16-28-43(33-41)52-51(39-23-12-4-13-24-39)58-54-49-44-30-29-42(34-48(44)55-50(38-21-10-3-11-22-38)45(49)31-32-59(52)54)47-35-46(37-19-8-2-9-20-37)56-53(57-47)40-25-14-5-15-26-40/h1-35H
InChIKeySMCAFMWDYNNDIS-UHFFFAOYSA-N
XLogP13.49
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.91
LogP ≤ 513.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(2,6-diphenylpyrimidin-4-yl)-9,15-diphenyl-14-(3-phenylphenyl)-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,8,11,14,16-octaene with MolForge

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Related Compounds

3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenyl-10-(3-phenylphenyl)phenanthridine
CID 146548907
3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-6,10-diphenylphenanthridine
CID 146548653
6-[4-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[k]phenanthridine
CID 122665894
15-phenyl-9-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene
CID 154621785
10-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3,6-diphenylphenanthridine
CID 146548788
6-[4-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[k]phenanthridine
CID 122665665
6-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[k]phenanthridine
CID 122666028
9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene
CID 154621767
5,9,15-triphenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,8,11,14,16-octaene
CID 149327243
9,15-diphenyl-14-[4-(2-phenylimidazo[1,2-a]pyridin-6-yl)phenyl]-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene
CID 154621613
15-phenyl-9-[3-[4-(4-phenylquinazolin-2-yl)phenyl]phenyl]-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene
CID 154621636
14-[3-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129124581

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-diphenylpyrimidin-4-yl)-9,15-diphenyl-14-(3-phenylphenyl)-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,8,11,14,16-octaene?
The IUPAC name of 5-(2,6-diphenylpyrimidin-4-yl)-9,15-diphenyl-14-(3-phenylphenyl)-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,8,11,14,16-octaene (CID 154621787) is 5-(2,6-diphenylpyrimidin-4-yl)-9,15-diphenyl-14-(3-phenylphenyl)-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,8,11,14,16-octaene.
What is the SMILES notation for 5-(2,6-diphenylpyrimidin-4-yl)-9,15-diphenyl-14-(3-phenylphenyl)-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,8,11,14,16-octaene?
The canonical SMILES for 5-(2,6-diphenylpyrimidin-4-yl)-9,15-diphenyl-14-(3-phenylphenyl)-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,8,11,14,16-octaene is c1ccc(-c2cccc(-c3c(-c4ccccc4)nc4c5c(ccn34)c(-c3ccccc3)nc3cc(-c4cc(-c6ccccc6)nc(-c6ccccc6)n4)ccc35)c2)cc1.
What is the InChIKey of 5-(2,6-diphenylpyrimidin-4-yl)-9,15-diphenyl-14-(3-phenylphenyl)-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,8,11,14,16-octaene?
The InChIKey is SMCAFMWDYNNDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35N5/c1-6-17-36(18-7-1)41-27-16-28-43(33-41)52-51(39-23-12-4-13-24-39)58-54-49-44-30-29-42(34-48(44)55-50(38-21-10-3-11-22-38)45(49)31-32-59(52)54)47-35-46(37-19-8-2-9-20-37)56-53(57-47)40-25-14-5-15-26-40/h1-35H.
What are the key properties of 5-(2,6-diphenylpyrimidin-4-yl)-9,15-diphenyl-14-(3-phenylphenyl)-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,8,11,14,16-octaene?
5-(2,6-diphenylpyrimidin-4-yl)-9,15-diphenyl-14-(3-phenylphenyl)-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,8,11,14,16-octaene has a molecular weight of 753.91 g/mol, XLogP of 13.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-diphenylpyrimidin-4-yl)-9,15-diphenyl-14-(3-phenylphenyl)-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,8,11,14,16-octaene is sourced from PubChem (CID 154621787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).