7,12-bis(3,5-ditert-butylphenyl)-3-fluoranthen-8-ylbenzo[k]fluoranthene

C64H60 — CID 58390239

IUPAC7,12-bis(3,5-ditert-butylphenyl)-3-fluoranthen-8-ylbenzo[k]fluoranthene
SMILESCC(C)(C)c1cc(-c2c3c(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccccc24)-c2ccc(-c4ccc5c(c4)-c4cccc6cccc-5c46)c4cccc-3c24)cc(C(C)(C)C)c1
InChIInChI=1S/C64H60/c1-61(2,3)41-30-39(31-42(35-41)62(4,5)6)56-49-20-13-14-21-50(49)57(40-32-43(63(7,8)9)36-44(33-40)64(10,11)12)60-53-29-28-45(47-24-17-25-52(58(47)53)59(56)60)38-26-27-46-48-22-15-18-37-19-16-23-51(55(37)48)54(46)34-38/h13-36H,1-12H3
InChIKeyXIRZLKJRNFSTQI-UHFFFAOYSA-N
MW829.18 g/mol
LogP18.63
Rot. Bonds3

About 7,12-bis(3,5-ditert-butylphenyl)-3-fluoranthen-8-ylbenzo[k]fluoranthene

7,12-bis(3,5-ditert-butylphenyl)-3-fluoranthen-8-ylbenzo[k]fluoranthene (PubChem CID 58390239) has the molecular formula C64H60 and a molecular weight of 829.18 g/mol. Its IUPAC name is 7,12-bis(3,5-ditert-butylphenyl)-3-fluoranthen-8-ylbenzo[k]fluoranthene.

Molecular Properties

Compound Name7,12-bis(3,5-ditert-butylphenyl)-3-fluoranthen-8-ylbenzo[k]fluoranthene
PubChem CID58390239
Molecular FormulaC64H60
Molecular Weight829.18 g/mol
Exact Mass828.47
IUPAC Name7,12-bis(3,5-ditert-butylphenyl)-3-fluoranthen-8-ylbenzo[k]fluoranthene
SMILESCC(C)(C)c1cc(-c2c3c(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccccc24)-c2ccc(-c4ccc5c(c4)-c4cccc6cccc-5c46)c4cccc-3c24)cc(C(C)(C)C)c1
InChIInChI=1S/C64H60/c1-61(2,3)41-30-39(31-42(35-41)62(4,5)6)56-49-20-13-14-21-50(49)57(40-32-43(63(7,8)9)36-44(33-40)64(10,11)12)60-53-29-28-45(47-24-17-25-52(58(47)53)59(56)60)38-26-27-46-48-22-15-18-37-19-16-23-51(55(37)48)54(46)34-38/h13-36H,1-12H3
InChIKeyXIRZLKJRNFSTQI-UHFFFAOYSA-N
XLogP18.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.18
LogP ≤ 518.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

9-tert-butyl-3-fluoranthen-8-yl-7,12-diphenylbenzo[k]fluoranthene
CID 58390207
7,12-diphenyl-9-(8-phenylfluoranthen-3-yl)benzo[k]fluoranthene
CID 59326163
4-fluoranthen-8-yl-7,9,12-triphenylbenzo[k]fluoranthene
CID 58390175
19-fluoranthen-8-yl-3,10-diphenylheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene
CID 58454238
3-(1-methylfluoranthen-8-yl)-7,12-diphenylbenzo[k]fluoranthene
CID 58390229
18-perylen-3-yl-3,10-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(21),17,19,22(26),23-tridecaene
CID 145350875
3-(5-tert-butyl-1-methylfluoranthen-8-yl)-7,12-diphenylbenzo[k]fluoranthene
CID 58390194
18-tert-butyl-3,10-bis(3,5-ditert-butylphenyl)octacyclo[13.12.2.116,20.02,11.04,9.012,28.025,29.024,30]triaconta-1(28),2,4,6,8,10,12,14,16(30),17,19,21,23,25(29),26-pentadecaene
CID 156677028
3,7,12-trinaphthalen-2-ylbenzo[k]fluoranthene
CID 58988846
5,13-di(fluoranthen-3-yl)pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,8,10,12,14,16,18-decaene
CID 59156188
N,N-bis(4-tert-butylphenyl)-4-(3,14-diphenyl-19-hexacyclo[14.7.1.02,15.04,13.06,11.020,24]tetracosa-1(23),2,4,6,8,10,12,14,16(24),17,19,21-dodecaenyl)aniline
CID 145350869
8-(9-tert-butyl-10-naphthalen-1-ylanthracen-2-yl)fluoranthene
CID 123404270

Frequently Asked Questions

What is the IUPAC name of 7,12-bis(3,5-ditert-butylphenyl)-3-fluoranthen-8-ylbenzo[k]fluoranthene?
The IUPAC name of 7,12-bis(3,5-ditert-butylphenyl)-3-fluoranthen-8-ylbenzo[k]fluoranthene (CID 58390239) is 7,12-bis(3,5-ditert-butylphenyl)-3-fluoranthen-8-ylbenzo[k]fluoranthene.
What is the SMILES notation for 7,12-bis(3,5-ditert-butylphenyl)-3-fluoranthen-8-ylbenzo[k]fluoranthene?
The canonical SMILES for 7,12-bis(3,5-ditert-butylphenyl)-3-fluoranthen-8-ylbenzo[k]fluoranthene is CC(C)(C)c1cc(-c2c3c(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccccc24)-c2ccc(-c4ccc5c(c4)-c4cccc6cccc-5c46)c4cccc-3c24)cc(C(C)(C)C)c1.
What is the InChIKey of 7,12-bis(3,5-ditert-butylphenyl)-3-fluoranthen-8-ylbenzo[k]fluoranthene?
The InChIKey is XIRZLKJRNFSTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H60/c1-61(2,3)41-30-39(31-42(35-41)62(4,5)6)56-49-20-13-14-21-50(49)57(40-32-43(63(7,8)9)36-44(33-40)64(10,11)12)60-53-29-28-45(47-24-17-25-52(58(47)53)59(56)60)38-26-27-46-48-22-15-18-37-19-16-23-51(55(37)48)54(46)34-38/h13-36H,1-12H3.
What are the key properties of 7,12-bis(3,5-ditert-butylphenyl)-3-fluoranthen-8-ylbenzo[k]fluoranthene?
7,12-bis(3,5-ditert-butylphenyl)-3-fluoranthen-8-ylbenzo[k]fluoranthene has a molecular weight of 829.18 g/mol, XLogP of 18.63, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7,12-bis(3,5-ditert-butylphenyl)-3-fluoranthen-8-ylbenzo[k]fluoranthene is sourced from PubChem (CID 58390239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).