8-[3-[3-(7-tert-butylpyren-1-yl)phenyl]phenyl]-19,19-dimethylpentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaene

C53H40 — CID 123649373

IUPAC8-[3-[3-(7-tert-butylpyren-1-yl)phenyl]phenyl]-19,19-dimethylpentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaene
SMILESCC(C)(C)c1cc2ccc3ccc(-c4cccc(-c5cccc(-c6ccc7c(c6)c6cccc8c6c6c(cccc76)C8(C)C)c5)c4)c4ccc(c1)c2c34
InChIInChI=1S/C53H40/c1-52(2,3)39-28-37-19-18-31-20-23-40(44-25-22-38(29-39)48(37)49(31)44)36-13-7-12-34(27-36)32-10-6-11-33(26-32)35-21-24-41-42-14-8-16-46-50(42)51-43(45(41)30-35)15-9-17-47(51)53(46,4)5/h6-30H,1-5H3
InChIKeyIPURNMHACIBCMU-UHFFFAOYSA-N
MW676.90 g/mol
LogP14.98
Rot. Bonds3

About 8-[3-[3-(7-tert-butylpyren-1-yl)phenyl]phenyl]-19,19-dimethylpentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaene

8-[3-[3-(7-tert-butylpyren-1-yl)phenyl]phenyl]-19,19-dimethylpentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaene (PubChem CID 123649373) has the molecular formula C53H40 and a molecular weight of 676.90 g/mol. Its IUPAC name is 8-[3-[3-(7-tert-butylpyren-1-yl)phenyl]phenyl]-19,19-dimethylpentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaene.

Molecular Properties

Compound Name8-[3-[3-(7-tert-butylpyren-1-yl)phenyl]phenyl]-19,19-dimethylpentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaene
PubChem CID123649373
Molecular FormulaC53H40
Molecular Weight676.90 g/mol
Exact Mass676.31
IUPAC Name8-[3-[3-(7-tert-butylpyren-1-yl)phenyl]phenyl]-19,19-dimethylpentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaene
SMILESCC(C)(C)c1cc2ccc3ccc(-c4cccc(-c5cccc(-c6ccc7c(c6)c6cccc8c6c6c(cccc76)C8(C)C)c5)c4)c4ccc(c1)c2c34
InChIInChI=1S/C53H40/c1-52(2,3)39-28-37-19-18-31-20-23-40(44-25-22-38(29-39)48(37)49(31)44)36-13-7-12-34(27-36)32-10-6-11-33(26-32)35-21-24-41-42-14-8-16-46-50(42)51-43(45(41)30-35)15-9-17-47(51)53(46,4)5/h6-30H,1-5H3
InChIKeyIPURNMHACIBCMU-UHFFFAOYSA-N
XLogP14.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.90
LogP ≤ 514.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

7-tert-butyl-1-[7-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyrene;7-tert-butyl-1-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]pyrene;1-[7-[7-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-7-methylpyrene
CID 158674016
5-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]benzo[c]phenanthrene
CID 58390243
7-tert-butyl-1-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]pyrene;7-tert-butyl-1-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]pyrene;1-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]pyrene;1-(9,9-dimethyl-7-pyren-1-ylfluoren-2-yl)pyrene;9,10-diphenyl-2-(10-phenylanthracen-9-yl)anthracene;9-naphthalen-1-yl-10-naphthalen-2-ylanthracene;3-(6-naphthalen-2-ylnaphthalen-2-yl)chrysene;9-naphthalen-2-yl-10-(4-phenylphenyl)anthracene;9-phenyl-10-(10-phenylanthracen-9-yl)anthracene;2-(6-phenylpyren-1-yl)triphenylene;2-[3-(3-triphenylen-2-ylphenyl)phenyl]triphenylene;2-(3-triphenylen-2-ylphenyl)triphenylene
CID 164977935
7-tert-butyl-1-[2-[7-[7-[2-(7-tert-butylpyren-1-yl)phenyl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]pyrene;7-tert-butyl-1-[2-[7-[9,9-dimethyl-7-(2-pyren-1-ylphenyl)fluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]pyrene;7-tert-butyl-1-[2-[7-[9,9-dimethyl-7-(2-pyren-4-ylphenyl)fluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]pyrene;1-[2-[7-[9,9-dimethyl-7-(2-pyren-1-ylphenyl)fluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]pyrene;4-[2-[7-[9,9-dimethyl-7-(2-pyren-4-ylphenyl)fluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]pyrene;1-[2-[9,9-dimethyl-7-(2-pyren-1-ylphenyl)fluoren-2-yl]phenyl]pyrene;molecular hydrogen
CID 159314429
1-[3,5-bis(7-tert-butylpyren-1-yl)phenyl]-7-tert-butylpyrene;1-[3,5-di(pyren-1-yl)phenyl]pyrene;1-[4-(4-pyren-1-ylphenyl)phenyl]pyrene;1-(4-pyren-1-ylphenyl)pyrene
CID 160998212
7-tert-butyl-1-(6-phenanthren-1-ylnaphthalen-2-yl)pyrene
CID 59629654
2-(7-tert-butylpyren-1-yl)-8-(8-pyren-1-yldibenzofuran-2-yl)dibenzofuran
CID 58556266
3-[6-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)naphthalen-2-yl]benzo[e]pyrene
CID 58454013
3-(7-tert-butylpyren-2-yl)-9-(9,9-dimethylfluoren-2-yl)chrysene;3-(7-tert-butylpyren-2-yl)-9-naphthalen-2-ylchrysene;3-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-9-phenylchrysene;3,9-di(pyren-2-yl)chrysene
CID 158172950
7-tert-butyl-1-[3-(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]-3-methylpyrene;7-tert-butyl-1-[3-(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]pyrene;7-tert-butyl-1-[3-(9,9-dimethylfluoren-2-yl)phenyl]-3-methylpyrene;7-tert-butyl-1-[2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenyl]pyrene;7-tert-butyl-1-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]pyrene;7-tert-butyl-1-[3-(9,9-dimethylfluoren-2-yl)phenyl]pyrene;7-tert-butyl-1-[3-(9,9-dimethyl-7-phenylfluoren-2-yl)phenyl]pyrene;4-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]pyrene;1-[3-(9,9-dimethylfluoren-2-yl)phenyl]pyrene;4-[3-(9,9-dimethylfluoren-2-yl)phenyl]pyrene;molecular hydrogen
CID 159599875
17-tert-butyl-6-(9,9-dimethylfluoren-2-yl)-9,9-dimethylhexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene
CID 58402162
20-[3-(6-ethylpyren-1-yl)phenyl]-23,23-dimethylhexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
CID 123401942

Frequently Asked Questions

What is the IUPAC name of 8-[3-[3-(7-tert-butylpyren-1-yl)phenyl]phenyl]-19,19-dimethylpentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaene?
The IUPAC name of 8-[3-[3-(7-tert-butylpyren-1-yl)phenyl]phenyl]-19,19-dimethylpentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaene (CID 123649373) is 8-[3-[3-(7-tert-butylpyren-1-yl)phenyl]phenyl]-19,19-dimethylpentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaene.
What is the SMILES notation for 8-[3-[3-(7-tert-butylpyren-1-yl)phenyl]phenyl]-19,19-dimethylpentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaene?
The canonical SMILES for 8-[3-[3-(7-tert-butylpyren-1-yl)phenyl]phenyl]-19,19-dimethylpentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaene is CC(C)(C)c1cc2ccc3ccc(-c4cccc(-c5cccc(-c6ccc7c(c6)c6cccc8c6c6c(cccc76)C8(C)C)c5)c4)c4ccc(c1)c2c34.
What is the InChIKey of 8-[3-[3-(7-tert-butylpyren-1-yl)phenyl]phenyl]-19,19-dimethylpentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaene?
The InChIKey is IPURNMHACIBCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H40/c1-52(2,3)39-28-37-19-18-31-20-23-40(44-25-22-38(29-39)48(37)49(31)44)36-13-7-12-34(27-36)32-10-6-11-33(26-32)35-21-24-41-42-14-8-16-46-50(42)51-43(45(41)30-35)15-9-17-47(51)53(46,4)5/h6-30H,1-5H3.
What are the key properties of 8-[3-[3-(7-tert-butylpyren-1-yl)phenyl]phenyl]-19,19-dimethylpentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaene?
8-[3-[3-(7-tert-butylpyren-1-yl)phenyl]phenyl]-19,19-dimethylpentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaene has a molecular weight of 676.90 g/mol, XLogP of 14.98, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[3-(7-tert-butylpyren-1-yl)phenyl]phenyl]-19,19-dimethylpentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaene is sourced from PubChem (CID 123649373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).