3-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-7,12-diphenylbenzo[k]fluoranthene

C62H44 — CID 58250850

IUPAC3-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-7,12-diphenylbenzo[k]fluoranthene
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccc6c7c(cccc57)-c5c-6c(-c6ccccc6)c6ccccc6c5-c5ccccc5)ccc3-4)cc21
InChIInChI=1S/C62H44/c1-61(2)52-25-14-13-20-43(52)44-29-26-39(34-53(44)61)40-27-30-45-46-31-28-41(36-55(46)62(3,4)54(45)35-40)42-32-33-51-58-47(42)23-15-24-50(58)59-56(37-16-7-5-8-17-37)48-21-11-12-22-49(48)57(60(51)59)38-18-9-6-10-19-38/h5-36H,1-4H3
InChIKeyQEOUYXQIVTVIFY-UHFFFAOYSA-N
MW789.03 g/mol
LogP16.92
Rot. Bonds4

About 3-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-7,12-diphenylbenzo[k]fluoranthene

3-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-7,12-diphenylbenzo[k]fluoranthene (PubChem CID 58250850) has the molecular formula C62H44 and a molecular weight of 789.03 g/mol. Its IUPAC name is 3-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-7,12-diphenylbenzo[k]fluoranthene.

Molecular Properties

Compound Name3-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-7,12-diphenylbenzo[k]fluoranthene
PubChem CID58250850
Molecular FormulaC62H44
Molecular Weight789.03 g/mol
Exact Mass788.34
IUPAC Name3-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-7,12-diphenylbenzo[k]fluoranthene
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccc6c7c(cccc57)-c5c-6c(-c6ccccc6)c6ccccc6c5-c5ccccc5)ccc3-4)cc21
InChIInChI=1S/C62H44/c1-61(2)52-25-14-13-20-43(52)44-29-26-39(34-53(44)61)40-27-30-45-46-31-28-41(36-55(46)62(3,4)54(45)35-40)42-32-33-51-58-47(42)23-15-24-50(58)59-56(37-16-7-5-8-17-37)48-21-11-12-22-49(48)57(60(51)59)38-18-9-6-10-19-38/h5-36H,1-4H3
InChIKeyQEOUYXQIVTVIFY-UHFFFAOYSA-N
XLogP16.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.03
LogP ≤ 516.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

3-(9,9-dimethyl-7-phenylfluoren-2-yl)-7,12-diphenylbenzo[k]fluoranthene
CID 58988802
3-[9,9-dimethyl-7-(7,8,9,10-tetraphenylfluoranthen-3-yl)fluoren-2-yl]-7,12-diphenylbenzo[k]fluoranthene
CID 58988852
3,17-bis(9,9-dimethylfluoren-2-yl)-10,20-diphenylheptacyclo[13.9.2.02,11.04,9.012,25.016,21.022,26]hexacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene
CID 140722815
3-[9,9-dimethyl-7-(7,8,9,10-tetraphenylfluoranthen-3-yl)fluoren-2-yl]-7,8,9,10-tetraphenylfluoranthene;7,8,9,10-tetraphenyl-3-[(E)-2-(7,8,9,10-tetraphenylfluoranthen-3-yl)ethenyl]fluoranthene;7,8,9,10-tetraphenyl-3-[5-(7,8,9,10-tetraphenylfluoranthen-3-yl)naphthalen-1-yl]fluoranthene
CID 157244673
9-(9,9-dimethylfluoren-2-yl)-10-(3-phenylphenyl)anthracene
CID 58782801
7,12-diphenyl-3-[3-(4-phenylphenyl)phenyl]benzo[k]fluoranthene;ethane
CID 143739700
13-[4-(9,9-dimethylfluoren-2-yl)phenyl]-5-phenylpentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,8,10,12,14,16,18-decaene
CID 58160934
2-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-9,9-dimethylfluorene
CID 59133432
3-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]fluoranthene
CID 58569056
3-[9,9-dimethyl-7-(7,8,9,10-tetraphenylfluoranthen-3-yl)fluoren-2-yl]-7,12-diphenylbenzo[k]fluoranthene;2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-5-(7,8,9,10-tetraphenylfluoranthen-3-yl)thiophene;7,12-diphenyl-3-[6-(7,8,9,10-tetraphenylfluoranthen-3-yl)naphthalen-2-yl]benzo[k]fluoranthene;7,12-diphenyl-3-[4-[4-(7,8,9,10-tetraphenylfluoranthen-3-yl)phenyl]phenyl]benzo[k]fluoranthene
CID 159598216
9-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-12,12-dimethyl-15-phenylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 58151610
3-[3-(9,9-dimethylfluoren-2-yl)-5-fluoranthen-3-ylphenyl]fluoranthene
CID 166019404

Frequently Asked Questions

What is the IUPAC name of 3-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-7,12-diphenylbenzo[k]fluoranthene?
The IUPAC name of 3-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-7,12-diphenylbenzo[k]fluoranthene (CID 58250850) is 3-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-7,12-diphenylbenzo[k]fluoranthene.
What is the SMILES notation for 3-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-7,12-diphenylbenzo[k]fluoranthene?
The canonical SMILES for 3-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-7,12-diphenylbenzo[k]fluoranthene is CC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccc6c7c(cccc57)-c5c-6c(-c6ccccc6)c6ccccc6c5-c5ccccc5)ccc3-4)cc21.
What is the InChIKey of 3-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-7,12-diphenylbenzo[k]fluoranthene?
The InChIKey is QEOUYXQIVTVIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H44/c1-61(2)52-25-14-13-20-43(52)44-29-26-39(34-53(44)61)40-27-30-45-46-31-28-41(36-55(46)62(3,4)54(45)35-40)42-32-33-51-58-47(42)23-15-24-50(58)59-56(37-16-7-5-8-17-37)48-21-11-12-22-49(48)57(60(51)59)38-18-9-6-10-19-38/h5-36H,1-4H3.
What are the key properties of 3-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-7,12-diphenylbenzo[k]fluoranthene?
3-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-7,12-diphenylbenzo[k]fluoranthene has a molecular weight of 789.03 g/mol, XLogP of 16.92, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-7,12-diphenylbenzo[k]fluoranthene is sourced from PubChem (CID 58250850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).