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

C51H32N2 — CID 59217132

IUPAC8,8-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
SMILESCC1(C)c2cc(-c3cccc(-c4ccc5ccc6cccc7ccc4c5c67)c3)cnc2-c2ncc(-c3ccc4ccc5cccc6ccc3c4c56)cc21
InChIInChI=1S/C51H32N2/c1-51(2)43-25-37(35-10-5-11-36(24-35)39-20-16-33-14-12-29-6-3-8-31-18-22-41(39)47(33)45(29)31)27-52-49(43)50-44(51)26-38(28-53-50)40-21-17-34-15-13-30-7-4-9-32-19-23-42(40)48(34)46(30)32/h3-28H,1-2H3
InChIKeyPJUWDQCUPPDXLS-UHFFFAOYSA-N
MW672.83 g/mol
LogP13.58
Rot. Bonds3

About 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

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 (PubChem CID 59217132) has the molecular formula C51H32N2 and a molecular weight of 672.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8,8-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
PubChem CID59217132
Molecular FormulaC51H32N2
Molecular Weight672.83 g/mol
Exact Mass672.26
IUPAC Name8,8-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
SMILESCC1(C)c2cc(-c3cccc(-c4ccc5ccc6cccc7ccc4c5c67)c3)cnc2-c2ncc(-c3ccc4ccc5cccc6ccc3c4c56)cc21
InChIInChI=1S/C51H32N2/c1-51(2)43-25-37(35-10-5-11-36(24-35)39-20-16-33-14-12-29-6-3-8-31-18-22-41(39)47(33)45(29)31)27-52-49(43)50-44(51)26-38(28-53-50)40-21-17-34-15-13-30-7-4-9-32-19-23-42(40)48(34)46(30)32/h3-28H,1-2H3
InChIKeyPJUWDQCUPPDXLS-UHFFFAOYSA-N
XLogP13.58
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.83
LogP ≤ 513.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
1-[6-[9,9-dimethyl-7-(6-pyren-1-ylnaphthalen-2-yl)fluoren-2-yl]naphthalen-2-yl]pyrene
CID 59217018
1-[9,9-dimethyl-7-(4-pyren-1-ylphenyl)fluoren-2-yl]-6-phenylpyrene
CID 156656858
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
1-[3-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-5-phenylphenyl]phenyl]pyrene
CID 59217234
1-[7-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyrene
CID 123435588
1-[6-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)naphthalen-2-yl]pyrene
CID 59217278
1-[7-(9,9-dimethyl-7-pyren-1-ylfluoren-2-yl)-9H-fluoren-2-yl]pyrene
CID 143594233
1-[4-[9,9-dimethyl-7-(6-phenylpyren-1-yl)fluoren-2-yl]phenyl]-6-phenylpyrene
CID 156656915
1-(3-pyren-2-ylphenyl)pyrene
CID 156656908
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
1-[3-[9,9-dimethyl-7-(4-naphthalen-2-ylphenyl)fluoren-2-yl]phenyl]pyrene;1-[9,9-dimethyl-7-(3-naphthalen-2-yl-5-phenylphenyl)fluoren-2-yl]pyrene;1-[4-(3,5-dinaphthalen-1-ylphenyl)phenyl]pyrene;1-[7-(3,5-diphenylphenyl)-9,9-dimethylfluoren-2-yl]pyrene;1-(4-naphthalen-2-ylnaphthalen-1-yl)pyrene;1-[4-[4-(4-naphthalen-2-ylphenyl)phenyl]phenyl]pyrene;1-(4-naphthalen-1-ylphenyl)pyrene;1-[4-(4-phenylphenyl)naphthalen-1-yl]pyrene
CID 160669115

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2cc(-c3cccc(-c4ccc5ccc6cccc7ccc4c5c67)c3)cnc2-c2ncc(-c3ccc4ccc5cccc6ccc3c4c56)cc21.
What is the InChIKey of 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?
The InChIKey is PJUWDQCUPPDXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N2/c1-51(2)43-25-37(35-10-5-11-36(24-35)39-20-16-33-14-12-29-6-3-8-31-18-22-41(39)47(33)45(29)31)27-52-49(43)50-44(51)26-38(28-53-50)40-21-17-34-15-13-30-7-4-9-32-19-23-42(40)48(34)46(30)32/h3-28H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 672.83 g/mol, XLogP of 13.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59217132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).