3,3,3a-trimethyl-7-(6-naphthalen-1-ylpyren-1-yl)-4-phenyl-2,8b-dihydro-1H-cyclopenta[b][1]benzoborole

C46H37B — CID 140611499

IUPAC3,3,3a-trimethyl-7-(6-naphthalen-1-ylpyren-1-yl)-4-phenyl-2,8b-dihydro-1H-cyclopenta[b][1]benzoborole
SMILESCC1(C)CCC2c3cc(-c4ccc5ccc6c(-c7cccc8ccccc78)ccc7ccc4c5c76)ccc3B(c3ccccc3)C21C
InChIInChI=1S/C46H37B/c1-45(2)27-26-41-40-28-32(20-25-42(40)47(46(41,45)3)33-12-5-4-6-13-33)35-21-16-30-19-24-39-37(22-17-31-18-23-38(35)43(30)44(31)39)36-15-9-11-29-10-7-8-14-34(29)36/h4-25,28,41H,26-27H2,1-3H3
InChIKeyGMKXQQXYRKXPGB-UHFFFAOYSA-N
MW600.61 g/mol
LogP11.36
Rot. Bonds3

About 3,3,3a-trimethyl-7-(6-naphthalen-1-ylpyren-1-yl)-4-phenyl-2,8b-dihydro-1H-cyclopenta[b][1]benzoborole

3,3,3a-trimethyl-7-(6-naphthalen-1-ylpyren-1-yl)-4-phenyl-2,8b-dihydro-1H-cyclopenta[b][1]benzoborole (PubChem CID 140611499) has the molecular formula C46H37B and a molecular weight of 600.61 g/mol. Its IUPAC name is 3,3,3a-trimethyl-7-(6-naphthalen-1-ylpyren-1-yl)-4-phenyl-2,8b-dihydro-1H-cyclopenta[b][1]benzoborole.

Molecular Properties

Compound Name3,3,3a-trimethyl-7-(6-naphthalen-1-ylpyren-1-yl)-4-phenyl-2,8b-dihydro-1H-cyclopenta[b][1]benzoborole
PubChem CID140611499
Molecular FormulaC46H37B
Molecular Weight600.61 g/mol
Exact Mass600.30
IUPAC Name3,3,3a-trimethyl-7-(6-naphthalen-1-ylpyren-1-yl)-4-phenyl-2,8b-dihydro-1H-cyclopenta[b][1]benzoborole
SMILESCC1(C)CCC2c3cc(-c4ccc5ccc6c(-c7cccc8ccccc78)ccc7ccc4c5c76)ccc3B(c3ccccc3)C21C
InChIInChI=1S/C46H37B/c1-45(2)27-26-41-40-28-32(20-25-42(40)47(46(41,45)3)33-12-5-4-6-13-33)35-21-16-30-19-24-39-37(22-17-31-18-23-38(35)43(30)44(31)39)36-15-9-11-29-10-7-8-14-34(29)36/h4-25,28,41H,26-27H2,1-3H3
InChIKeyGMKXQQXYRKXPGB-UHFFFAOYSA-N
XLogP11.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.61
LogP ≤ 511.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-[7-(4-naphthalen-1-ylnaphthalen-1-yl)naphthalen-2-yl]benzo[e]pyrene
CID 58454007
1-[2-(2-naphthalen-1-yl-5-pyren-1-ylphenyl)phenyl]pyrene
CID 169303134
1-[4-naphthalen-1-yl-3-(3-phenyl-4-pyren-1-ylphenyl)phenyl]pyrene
CID 169303234
2,4a,9a-trimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-1,2,3,4-tetrahydrocarbazole;2,2,3a,8b-tetramethyl-7-(6-naphthalen-1-ylpyren-1-yl)-4-phenyl-1,3-dihydrocyclopenta[b][1]benzoborole;9a-tert-butyl-4a-methyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-1,2,3,4-tetrahydrocarbazole;3,9a-dimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-2,3,4,4a-tetrahydro-1H-carbazole;4,9a-dimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-2,3,4,4a-tetrahydro-1H-carbazole;3,3,3a-trimethyl-7-(6-naphthalen-1-ylpyren-1-yl)-4-phenyl-2,8b-dihydro-1H-cyclopenta[b][1]benzoborole;8-tert-butyl-5a-methyl-2-(6-naphthalen-1-ylpyren-1-yl)-5-phenyl-7,8,9,9a-tetrahydro-6H-benzo[b][1]benzoborole;3-ethyl-4a,9a-dimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-1,2,3,4-tetrahydrocarbazole
CID 159284811
6,6,12,12-tetramethyl-2-[6-(4-naphthalen-1-ylphenyl)pyren-1-yl]indeno[1,2-b]fluorene
CID 59390161
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-naphthalen-1-yl-6-[6-[6-(2-phenylphenyl)pyren-1-yl]pyren-1-yl]pyrene
CID 58908206
ethane;methane;methylcyclopropane;1-(3-naphthalen-2-ylphenyl)-8-(4-naphthalen-1-ylphenyl)pyrene;propane
CID 143291513
1,6-dinaphthalen-2-yl-3,8-diphenylpyrene;1-naphthalen-1-yl-6-naphthalen-2-yl-8-phenyl-3-(2-phenylphenyl)pyrene;1-naphthalen-1-yl-8-(4-naphthalen-1-ylphenyl)pyrene
CID 158032644
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
1,6-bis(3-phenanthren-4-ylphenyl)pyrene
CID 170778700
1-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)pyrene;1-naphthalen-1-yl-3,6-dinaphthalen-2-ylpyrene;3-naphthalen-1-yl-1,6-diphenylpyrene;3-naphthalen-2-yl-1,6-diphenylpyrene;5-naphthalen-1-yl-1-naphthalen-2-ylpyrene
CID 161018965

Frequently Asked Questions

What is the IUPAC name of 3,3,3a-trimethyl-7-(6-naphthalen-1-ylpyren-1-yl)-4-phenyl-2,8b-dihydro-1H-cyclopenta[b][1]benzoborole?
The IUPAC name of 3,3,3a-trimethyl-7-(6-naphthalen-1-ylpyren-1-yl)-4-phenyl-2,8b-dihydro-1H-cyclopenta[b][1]benzoborole (CID 140611499) is 3,3,3a-trimethyl-7-(6-naphthalen-1-ylpyren-1-yl)-4-phenyl-2,8b-dihydro-1H-cyclopenta[b][1]benzoborole.
What is the SMILES notation for 3,3,3a-trimethyl-7-(6-naphthalen-1-ylpyren-1-yl)-4-phenyl-2,8b-dihydro-1H-cyclopenta[b][1]benzoborole?
The canonical SMILES for 3,3,3a-trimethyl-7-(6-naphthalen-1-ylpyren-1-yl)-4-phenyl-2,8b-dihydro-1H-cyclopenta[b][1]benzoborole is CC1(C)CCC2c3cc(-c4ccc5ccc6c(-c7cccc8ccccc78)ccc7ccc4c5c76)ccc3B(c3ccccc3)C21C.
What is the InChIKey of 3,3,3a-trimethyl-7-(6-naphthalen-1-ylpyren-1-yl)-4-phenyl-2,8b-dihydro-1H-cyclopenta[b][1]benzoborole?
The InChIKey is GMKXQQXYRKXPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H37B/c1-45(2)27-26-41-40-28-32(20-25-42(40)47(46(41,45)3)33-12-5-4-6-13-33)35-21-16-30-19-24-39-37(22-17-31-18-23-38(35)43(30)44(31)39)36-15-9-11-29-10-7-8-14-34(29)36/h4-25,28,41H,26-27H2,1-3H3.
What are the key properties of 3,3,3a-trimethyl-7-(6-naphthalen-1-ylpyren-1-yl)-4-phenyl-2,8b-dihydro-1H-cyclopenta[b][1]benzoborole?
3,3,3a-trimethyl-7-(6-naphthalen-1-ylpyren-1-yl)-4-phenyl-2,8b-dihydro-1H-cyclopenta[b][1]benzoborole has a molecular weight of 600.61 g/mol, XLogP of 11.36, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3a-trimethyl-7-(6-naphthalen-1-ylpyren-1-yl)-4-phenyl-2,8b-dihydro-1H-cyclopenta[b][1]benzoborole is sourced from PubChem (CID 140611499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).