8,8-dimethyl-5-naphthalen-2-yl-11-[2-phenyl-6-(4-pyren-1-ylphenyl)pyrimidin-4-yl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C55H36N4 — CID 59217270

IUPAC8,8-dimethyl-5-naphthalen-2-yl-11-[2-phenyl-6-(4-pyren-1-ylphenyl)pyrimidin-4-yl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCC1(C)c2cc(-c3ccc4ccccc4c3)cnc2-c2ncc(-c3cc(-c4ccc(-c5ccc6ccc7cccc8ccc5c6c78)cc4)nc(-c4ccccc4)n3)cc21
InChIInChI=1S/C55H36N4/c1-55(2)46-28-42(41-22-15-33-9-6-7-12-40(33)27-41)31-56-52(46)53-47(55)29-43(32-57-53)49-30-48(58-54(59-49)39-10-4-3-5-11-39)35-18-16-34(17-19-35)44-25-23-38-21-20-36-13-8-14-37-24-26-45(44)51(38)50(36)37/h3-32H,1-2H3
InChIKeyDUXRDBVEOIMZKR-UHFFFAOYSA-N
MW752.92 g/mol
LogP13.96
Rot. Bonds5

About 8,8-dimethyl-5-naphthalen-2-yl-11-[2-phenyl-6-(4-pyren-1-ylphenyl)pyrimidin-4-yl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

8,8-dimethyl-5-naphthalen-2-yl-11-[2-phenyl-6-(4-pyren-1-ylphenyl)pyrimidin-4-yl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 59217270) has the molecular formula C55H36N4 and a molecular weight of 752.92 g/mol. Its IUPAC name is 8,8-dimethyl-5-naphthalen-2-yl-11-[2-phenyl-6-(4-pyren-1-ylphenyl)pyrimidin-4-yl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name8,8-dimethyl-5-naphthalen-2-yl-11-[2-phenyl-6-(4-pyren-1-ylphenyl)pyrimidin-4-yl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID59217270
Molecular FormulaC55H36N4
Molecular Weight752.92 g/mol
Exact Mass752.29
IUPAC Name8,8-dimethyl-5-naphthalen-2-yl-11-[2-phenyl-6-(4-pyren-1-ylphenyl)pyrimidin-4-yl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCC1(C)c2cc(-c3ccc4ccccc4c3)cnc2-c2ncc(-c3cc(-c4ccc(-c5ccc6ccc7cccc8ccc5c6c78)cc4)nc(-c4ccccc4)n3)cc21
InChIInChI=1S/C55H36N4/c1-55(2)46-28-42(41-22-15-33-9-6-7-12-40(33)27-41)31-56-52(46)53-47(55)29-43(32-57-53)49-30-48(58-54(59-49)39-10-4-3-5-11-39)35-18-16-34(17-19-35)44-25-23-38-21-20-36-13-8-14-37-24-26-45(44)51(38)50(36)37/h3-32H,1-2H3
InChIKeyDUXRDBVEOIMZKR-UHFFFAOYSA-N
XLogP13.96
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.92
LogP ≤ 513.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8,8-dimethyl-5-pyren-1-yl-11-(3-pyren-1-ylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 59217132
1-[6-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)naphthalen-2-yl]pyrene
CID 59217278
1-[3-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-5-phenylphenyl]phenyl]pyrene
CID 59217234
1-[9,9-dimethyl-7-(4-pyren-1-ylphenyl)fluoren-2-yl]-6-phenylpyrene
CID 156656858
2-phenyl-4-(5-phenylnaphthalen-1-yl)-6-(6-pyren-1-ylnaphthalen-2-yl)pyrimidine
CID 170188933
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 130264348
1-[6-[9,9-dimethyl-7-(6-pyren-1-ylnaphthalen-2-yl)fluoren-2-yl]naphthalen-2-yl]pyrene
CID 59217018
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-pyren-1-ylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 130263667
1-[3-(9,9-dimethyl-7-pyren-1-ylfluoren-2-yl)phenyl]pyrene;1-[4-(9,9-dimethyl-7-pyren-1-ylfluoren-2-yl)phenyl]pyrene;1-[3-[3-phenyl-5-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[4-[3-phenyl-5-(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[3-phenyl-5-(4-pyren-1-ylphenyl)phenyl]pyrene;1-[3-[4-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[3-[4-(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-(3-pyren-1-ylphenyl)pyrene
CID 158441814
tris(1-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)pyrene);tris(1-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)pyrene)
CID 159354982
2-[4-[3-(11,11-dimethylbenzo[b]fluoren-2-yl)phenyl]naphthalen-1-yl]-4-naphthalen-2-yl-6-phenylpyrimidine
CID 168777582
4-[4-(11,11-dimethylbenzo[b]fluoren-3-yl)naphthalen-1-yl]-6-(3-naphthalen-2-ylphenyl)-2-phenylpyrimidine
CID 168777122

Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-5-naphthalen-2-yl-11-[2-phenyl-6-(4-pyren-1-ylphenyl)pyrimidin-4-yl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 8,8-dimethyl-5-naphthalen-2-yl-11-[2-phenyl-6-(4-pyren-1-ylphenyl)pyrimidin-4-yl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 59217270) is 8,8-dimethyl-5-naphthalen-2-yl-11-[2-phenyl-6-(4-pyren-1-ylphenyl)pyrimidin-4-yl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 8,8-dimethyl-5-naphthalen-2-yl-11-[2-phenyl-6-(4-pyren-1-ylphenyl)pyrimidin-4-yl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 8,8-dimethyl-5-naphthalen-2-yl-11-[2-phenyl-6-(4-pyren-1-ylphenyl)pyrimidin-4-yl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is CC1(C)c2cc(-c3ccc4ccccc4c3)cnc2-c2ncc(-c3cc(-c4ccc(-c5ccc6ccc7cccc8ccc5c6c78)cc4)nc(-c4ccccc4)n3)cc21.
What is the InChIKey of 8,8-dimethyl-5-naphthalen-2-yl-11-[2-phenyl-6-(4-pyren-1-ylphenyl)pyrimidin-4-yl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is DUXRDBVEOIMZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36N4/c1-55(2)46-28-42(41-22-15-33-9-6-7-12-40(33)27-41)31-56-52(46)53-47(55)29-43(32-57-53)49-30-48(58-54(59-49)39-10-4-3-5-11-39)35-18-16-34(17-19-35)44-25-23-38-21-20-36-13-8-14-37-24-26-45(44)51(38)50(36)37/h3-32H,1-2H3.
What are the key properties of 8,8-dimethyl-5-naphthalen-2-yl-11-[2-phenyl-6-(4-pyren-1-ylphenyl)pyrimidin-4-yl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
8,8-dimethyl-5-naphthalen-2-yl-11-[2-phenyl-6-(4-pyren-1-ylphenyl)pyrimidin-4-yl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 752.92 g/mol, XLogP of 13.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-5-naphthalen-2-yl-11-[2-phenyl-6-(4-pyren-1-ylphenyl)pyrimidin-4-yl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 59217270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).