12-(2-tert-butyl-7-ethyl-9,9-dimethylfluoren-4-yl)-7-(2,6-dimethylphenyl)benzo[k]fluoranthene

C49H44 — CID 143551470

IUPAC12-(2-tert-butyl-7-ethyl-9,9-dimethylfluoren-4-yl)-7-(2,6-dimethylphenyl)benzo[k]fluoranthene
SMILESCCc1ccc2c(c1)C(C)(C)c1cc(C(C)(C)C)cc(-c3c4c(c(-c5c(C)cccc5C)c5ccccc35)-c3cccc5cccc-4c35)c1-2
InChIInChI=1S/C49H44/c1-9-30-23-24-35-39(25-30)49(7,8)40-27-32(48(4,5)6)26-38(43(35)40)44-33-19-10-11-20-34(33)45(41-28(2)15-12-16-29(41)3)47-37-22-14-18-31-17-13-21-36(42(31)37)46(44)47/h10-27H,9H2,1-8H3
InChIKeyFMNNGPNTUNQMJU-UHFFFAOYSA-N
MW632.89 g/mol
LogP13.76
Rot. Bonds3

About 12-(2-tert-butyl-7-ethyl-9,9-dimethylfluoren-4-yl)-7-(2,6-dimethylphenyl)benzo[k]fluoranthene

12-(2-tert-butyl-7-ethyl-9,9-dimethylfluoren-4-yl)-7-(2,6-dimethylphenyl)benzo[k]fluoranthene (PubChem CID 143551470) has the molecular formula C49H44 and a molecular weight of 632.89 g/mol. Its IUPAC name is 12-(2-tert-butyl-7-ethyl-9,9-dimethylfluoren-4-yl)-7-(2,6-dimethylphenyl)benzo[k]fluoranthene.

Molecular Properties

Compound Name12-(2-tert-butyl-7-ethyl-9,9-dimethylfluoren-4-yl)-7-(2,6-dimethylphenyl)benzo[k]fluoranthene
PubChem CID143551470
Molecular FormulaC49H44
Molecular Weight632.89 g/mol
Exact Mass632.34
IUPAC Name12-(2-tert-butyl-7-ethyl-9,9-dimethylfluoren-4-yl)-7-(2,6-dimethylphenyl)benzo[k]fluoranthene
SMILESCCc1ccc2c(c1)C(C)(C)c1cc(C(C)(C)C)cc(-c3c4c(c(-c5c(C)cccc5C)c5ccccc35)-c3cccc5cccc-4c35)c1-2
InChIInChI=1S/C49H44/c1-9-30-23-24-35-39(25-30)49(7,8)40-27-32(48(4,5)6)26-38(43(35)40)44-33-19-10-11-20-34(33)45(41-28(2)15-12-16-29(41)3)47-37-22-14-18-31-17-13-21-36(42(31)37)46(44)47/h10-27H,9H2,1-8H3
InChIKeyFMNNGPNTUNQMJU-UHFFFAOYSA-N
XLogP13.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.89
LogP ≤ 513.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

12-(2,7-ditert-butyl-9-ethyl-9-methylfluoren-4-yl)-7-(2,6-diphenylphenyl)benzo[k]fluoranthene;methane
CID 143551475
12-(9,9-dimethylfluoren-2-yl)-7-naphthalen-1-ylbenzo[k]fluoranthene
CID 59404102
3,14-bis(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)-8-(3,5-ditert-butylphenyl)-21,28-diphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4(13),5,7,9,11,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaene
CID 58282369
3-[6-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)naphthalen-2-yl]benzo[e]pyrene
CID 58454013
2-(9,9-dimethylfluoren-4-yl)-5,8-bis(7-ethyl-9,9-dimethylfluoren-4-yl)-11-(7-ethyl-2,9,9-trimethylfluoren-4-yl)perylene;2,5,8,11-tetrakis(2,7,9,9-tetramethylfluoren-4-yl)perylene;2,5,8,11-tetrakis(2,9,9-trimethylfluoren-4-yl)perylene
CID 158821739
3,17-bis(9,9-dimethylfluoren-4-yl)-13,13-dimethylheptacyclo[17.7.1.02,18.04,16.06,14.07,12.023,27]heptacosa-1(26),2,4,6(14),7,9,11,15,17,19,21,23(27),24-tridecaene
CID 123170768
3,10-bis(2-methylphenyl)octacyclo[13.12.2.116,20.02,11.04,9.012,28.025,29.024,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20(30),21,23,25(29),26-pentadecaene
CID 59642501
2,7-ditert-butyl-9,9-dimethyl-4-[4-(2-phenylphenyl)phenyl]fluorene
CID 58986957
9,10-bis(9,9-dimethylfluoren-2-yl)-2-ethylanthracene
CID 58019447
7-tert-butyl-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-N-(8-methylnaphthalen-1-yl)fluoren-2-amine
CID 174309727
12-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)-3,19-dinaphthalen-1-ylnonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(32),2,4(18),5,7,9(34),10(15),11,13,16,19,21,23,25(33),26,28,30-heptadecaene
CID 123655668
3,9,9-trimethyl-4-naphthalen-1-ylfluorene
CID 156896796

Frequently Asked Questions

What is the IUPAC name of 12-(2-tert-butyl-7-ethyl-9,9-dimethylfluoren-4-yl)-7-(2,6-dimethylphenyl)benzo[k]fluoranthene?
The IUPAC name of 12-(2-tert-butyl-7-ethyl-9,9-dimethylfluoren-4-yl)-7-(2,6-dimethylphenyl)benzo[k]fluoranthene (CID 143551470) is 12-(2-tert-butyl-7-ethyl-9,9-dimethylfluoren-4-yl)-7-(2,6-dimethylphenyl)benzo[k]fluoranthene.
What is the SMILES notation for 12-(2-tert-butyl-7-ethyl-9,9-dimethylfluoren-4-yl)-7-(2,6-dimethylphenyl)benzo[k]fluoranthene?
The canonical SMILES for 12-(2-tert-butyl-7-ethyl-9,9-dimethylfluoren-4-yl)-7-(2,6-dimethylphenyl)benzo[k]fluoranthene is CCc1ccc2c(c1)C(C)(C)c1cc(C(C)(C)C)cc(-c3c4c(c(-c5c(C)cccc5C)c5ccccc35)-c3cccc5cccc-4c35)c1-2.
What is the InChIKey of 12-(2-tert-butyl-7-ethyl-9,9-dimethylfluoren-4-yl)-7-(2,6-dimethylphenyl)benzo[k]fluoranthene?
The InChIKey is FMNNGPNTUNQMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H44/c1-9-30-23-24-35-39(25-30)49(7,8)40-27-32(48(4,5)6)26-38(43(35)40)44-33-19-10-11-20-34(33)45(41-28(2)15-12-16-29(41)3)47-37-22-14-18-31-17-13-21-36(42(31)37)46(44)47/h10-27H,9H2,1-8H3.
What are the key properties of 12-(2-tert-butyl-7-ethyl-9,9-dimethylfluoren-4-yl)-7-(2,6-dimethylphenyl)benzo[k]fluoranthene?
12-(2-tert-butyl-7-ethyl-9,9-dimethylfluoren-4-yl)-7-(2,6-dimethylphenyl)benzo[k]fluoranthene has a molecular weight of 632.89 g/mol, XLogP of 13.76, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2-tert-butyl-7-ethyl-9,9-dimethylfluoren-4-yl)-7-(2,6-dimethylphenyl)benzo[k]fluoranthene is sourced from PubChem (CID 143551470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).