7-tert-butyl-1-[7-(methoxymethyl)-9,9-dimethylfluoren-2-yl]pyrene

C37H34O — CID 90398149

IUPAC7-tert-butyl-1-[7-(methoxymethyl)-9,9-dimethylfluoren-2-yl]pyrene
SMILESCOCc1ccc2c(c1)C(C)(C)c1cc(-c3ccc4ccc5cc(C(C)(C)C)cc6ccc3c4c56)ccc1-2
InChIInChI=1S/C37H34O/c1-36(2,3)27-18-25-9-8-23-10-14-28(31-16-12-26(19-27)34(25)35(23)31)24-11-15-30-29-13-7-22(21-38-6)17-32(29)37(4,5)33(30)20-24/h7-20H,21H2,1-6H3
InChIKeyKHEGJJDAVMSKMM-UHFFFAOYSA-N
MW494.68 g/mol
LogP10.00
Rot. Bonds3

About 7-tert-butyl-1-[7-(methoxymethyl)-9,9-dimethylfluoren-2-yl]pyrene

7-tert-butyl-1-[7-(methoxymethyl)-9,9-dimethylfluoren-2-yl]pyrene (PubChem CID 90398149) has the molecular formula C37H34O and a molecular weight of 494.68 g/mol. Its IUPAC name is 7-tert-butyl-1-[7-(methoxymethyl)-9,9-dimethylfluoren-2-yl]pyrene.

Molecular Properties

Compound Name7-tert-butyl-1-[7-(methoxymethyl)-9,9-dimethylfluoren-2-yl]pyrene
PubChem CID90398149
Molecular FormulaC37H34O
Molecular Weight494.68 g/mol
Exact Mass494.26
IUPAC Name7-tert-butyl-1-[7-(methoxymethyl)-9,9-dimethylfluoren-2-yl]pyrene
SMILESCOCc1ccc2c(c1)C(C)(C)c1cc(-c3ccc4ccc5cc(C(C)(C)C)cc6ccc3c4c56)ccc1-2
InChIInChI=1S/C37H34O/c1-36(2,3)27-18-25-9-8-23-10-14-28(31-16-12-26(19-27)34(25)35(23)31)24-11-15-30-29-13-7-22(21-38-6)17-32(29)37(4,5)33(30)20-24/h7-20H,21H2,1-6H3
InChIKeyKHEGJJDAVMSKMM-UHFFFAOYSA-N
XLogP10.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.68
LogP ≤ 510.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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
2-tert-butyl-4-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]-7-(2-methylpropyl)pyrene
CID 59254091
3-[7-[7-tert-butyl-3-[7-(3-hydroxypropyl)-9,9-dimethylfluoren-2-yl]pyren-1-yl]-9,9-dimethylfluoren-2-yl]propan-1-ol
CID 90400395
3-[7-[7-tert-butyl-3-(9,9-dimethylfluoren-2-yl)pyren-1-yl]-9,9-dimethylfluoren-2-yl]propan-1-ol
CID 90398118
tris(1-(7-tert-butyl-9,9-dimethylfluoren-2-yl)-7-methylpyrene);tris(1-(9,9-dimethylfluoren-2-yl)-7-methylpyrene)
CID 159712751
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
4-[2-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]-9-(4-hydroxybutyl)fluoren-9-yl]butan-1-ol
CID 90400378
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
7-tert-butyl-1-[4-[7-[7-[4-(7-tert-butyl-3-methylpyren-1-yl)phenyl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-3-methylpyrene
CID 123159815
2,7-ditert-butyl-1-[7-(2,7-ditert-butylpyren-4-yl)-9,9-dimethylfluoren-2-yl]pyrene
CID 59828084
1-[6-[9,9-dimethyl-7-(6-pyren-1-ylnaphthalen-2-yl)fluoren-2-yl]naphthalen-2-yl]pyrene
CID 59217018

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-1-[7-(methoxymethyl)-9,9-dimethylfluoren-2-yl]pyrene?
The IUPAC name of 7-tert-butyl-1-[7-(methoxymethyl)-9,9-dimethylfluoren-2-yl]pyrene (CID 90398149) is 7-tert-butyl-1-[7-(methoxymethyl)-9,9-dimethylfluoren-2-yl]pyrene.
What is the SMILES notation for 7-tert-butyl-1-[7-(methoxymethyl)-9,9-dimethylfluoren-2-yl]pyrene?
The canonical SMILES for 7-tert-butyl-1-[7-(methoxymethyl)-9,9-dimethylfluoren-2-yl]pyrene is COCc1ccc2c(c1)C(C)(C)c1cc(-c3ccc4ccc5cc(C(C)(C)C)cc6ccc3c4c56)ccc1-2.
What is the InChIKey of 7-tert-butyl-1-[7-(methoxymethyl)-9,9-dimethylfluoren-2-yl]pyrene?
The InChIKey is KHEGJJDAVMSKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34O/c1-36(2,3)27-18-25-9-8-23-10-14-28(31-16-12-26(19-27)34(25)35(23)31)24-11-15-30-29-13-7-22(21-38-6)17-32(29)37(4,5)33(30)20-24/h7-20H,21H2,1-6H3.
What are the key properties of 7-tert-butyl-1-[7-(methoxymethyl)-9,9-dimethylfluoren-2-yl]pyrene?
7-tert-butyl-1-[7-(methoxymethyl)-9,9-dimethylfluoren-2-yl]pyrene has a molecular weight of 494.68 g/mol, XLogP of 10.00, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-1-[7-(methoxymethyl)-9,9-dimethylfluoren-2-yl]pyrene is sourced from PubChem (CID 90398149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).