4-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyrene

C61H46 — CID 58402146

IUPAC4-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyrene
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccc6c(c5)C(C)(C)c5cc(-c7cc8cccc9ccc%10cccc7c%10c98)ccc5-6)ccc3-4)cc21
InChIInChI=1S/C61H46/c1-59(2)51-16-8-7-14-43(51)44-24-19-37(30-52(44)59)38-20-25-45-46-26-21-39(32-54(46)60(3,4)53(45)31-38)40-22-27-47-48-28-23-41(34-56(48)61(5,6)55(47)33-40)50-29-42-13-9-11-35-17-18-36-12-10-15-49(50)58(36)57(35)42/h7-34H,1-6H3
InChIKeyDUXIFWUUPDSLFI-UHFFFAOYSA-N
MW779.04 g/mol
LogP16.50
Rot. Bonds3

About 4-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyrene

4-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyrene (PubChem CID 58402146) has the molecular formula C61H46 and a molecular weight of 779.04 g/mol. Its IUPAC name is 4-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyrene.

Molecular Properties

Compound Name4-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyrene
PubChem CID58402146
Molecular FormulaC61H46
Molecular Weight779.04 g/mol
Exact Mass778.36
IUPAC Name4-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyrene
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccc6c(c5)C(C)(C)c5cc(-c7cc8cccc9ccc%10cccc7c%10c98)ccc5-6)ccc3-4)cc21
InChIInChI=1S/C61H46/c1-59(2)51-16-8-7-14-43(51)44-24-19-37(30-52(44)59)38-20-25-45-46-26-21-39(32-54(46)60(3,4)53(45)31-38)40-22-27-47-48-28-23-41(34-56(48)61(5,6)55(47)33-40)50-29-42-13-9-11-35-17-18-36-12-10-15-49(50)58(36)57(35)42/h7-34H,1-6H3
InChIKeyDUXIFWUUPDSLFI-UHFFFAOYSA-N
XLogP16.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.04
LogP ≤ 516.50
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

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
3-[7-(9,9-dimethylfluoren-3-yl)-9,9-dimethylfluoren-2-yl]benzo[e]pyrene
CID 123750058
6,6,12,12-tetramethyl-2-[6-(4-naphthalen-1-ylphenyl)pyren-1-yl]indeno[1,2-b]fluorene
CID 59390161
1,6-bis(9,9-dimethylfluoren-2-yl)-3-phenanthren-9-ylpyrene
CID 123383419
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
5-[4-(9,9-dimethylfluoren-2-yl)phenyl]benzo[c]phenanthrene
CID 140710800
1-[6-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)naphthalen-2-yl]pyrene
CID 59217278
1,6-bis(9,9-dimethylfluoren-2-yl)-3-phenanthren-2-ylpyrene
CID 123865198
12-(7-fluoranthen-3-yl-9,9-dimethylfluoren-2-yl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
CID 58569298
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
2-[4-[3-(9,9-dimethylfluoren-2-yl)-5-(4-phenylphenyl)phenyl]phenyl]pyrene
CID 123253774

Frequently Asked Questions

What is the IUPAC name of 4-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyrene?
The IUPAC name of 4-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyrene (CID 58402146) is 4-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyrene.
What is the SMILES notation for 4-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyrene?
The canonical SMILES for 4-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyrene is CC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccc6c(c5)C(C)(C)c5cc(-c7cc8cccc9ccc%10cccc7c%10c98)ccc5-6)ccc3-4)cc21.
What is the InChIKey of 4-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyrene?
The InChIKey is DUXIFWUUPDSLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H46/c1-59(2)51-16-8-7-14-43(51)44-24-19-37(30-52(44)59)38-20-25-45-46-26-21-39(32-54(46)60(3,4)53(45)31-38)40-22-27-47-48-28-23-41(34-56(48)61(5,6)55(47)33-40)50-29-42-13-9-11-35-17-18-36-12-10-15-49(50)58(36)57(35)42/h7-34H,1-6H3.
What are the key properties of 4-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyrene?
4-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyrene has a molecular weight of 779.04 g/mol, XLogP of 16.50, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyrene is sourced from PubChem (CID 58402146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).