12-(2,7-ditert-butyl-9-ethyl-9-methylfluoren-4-yl)-7-(2,6-diphenylphenyl)benzo[k]fluoranthene;methane

C64H62 — CID 143551475

IUPAC12-(2,7-ditert-butyl-9-ethyl-9-methylfluoren-4-yl)-7-(2,6-diphenylphenyl)benzo[k]fluoranthene;methane
SMILESC.C.CCC1(C)c2cc(C(C)(C)C)ccc2-c2c(-c3c4c(c(-c5c(-c6ccccc6)cccc5-c5ccccc5)c5ccccc35)-c3cccc5cccc-4c35)cc(C(C)(C)C)cc21
InChIInChI=1S/C62H54.2CH4/c1-9-62(8)51-36-41(60(2,3)4)33-34-47(51)54-50(35-42(37-52(54)62)61(5,6)7)56-45-27-16-17-28-46(45)57(59-49-32-19-26-40-25-18-31-48(53(40)49)58(56)59)55-43(38-21-12-10-13-22-38)29-20-30-44(55)39-23-14-11-15-24-39;;/h10-37H,9H2,1-8H3;2*1H4
InChIKeyMHFAPVXCVIZTPN-UHFFFAOYSA-N
MW831.20 g/mol
LogP18.87
Rot. Bonds5

About 12-(2,7-ditert-butyl-9-ethyl-9-methylfluoren-4-yl)-7-(2,6-diphenylphenyl)benzo[k]fluoranthene;methane

12-(2,7-ditert-butyl-9-ethyl-9-methylfluoren-4-yl)-7-(2,6-diphenylphenyl)benzo[k]fluoranthene;methane (PubChem CID 143551475) has the molecular formula C64H62 and a molecular weight of 831.20 g/mol. Its IUPAC name is 12-(2,7-ditert-butyl-9-ethyl-9-methylfluoren-4-yl)-7-(2,6-diphenylphenyl)benzo[k]fluoranthene;methane.

Molecular Properties

Compound Name12-(2,7-ditert-butyl-9-ethyl-9-methylfluoren-4-yl)-7-(2,6-diphenylphenyl)benzo[k]fluoranthene;methane
PubChem CID143551475
Molecular FormulaC64H62
Molecular Weight831.20 g/mol
Exact Mass830.49
IUPAC Name12-(2,7-ditert-butyl-9-ethyl-9-methylfluoren-4-yl)-7-(2,6-diphenylphenyl)benzo[k]fluoranthene;methane
SMILESC.C.CCC1(C)c2cc(C(C)(C)C)ccc2-c2c(-c3c4c(c(-c5c(-c6ccccc6)cccc5-c5ccccc5)c5ccccc35)-c3cccc5cccc-4c35)cc(C(C)(C)C)cc21
InChIInChI=1S/C62H54.2CH4/c1-9-62(8)51-36-41(60(2,3)4)33-34-47(51)54-50(35-42(37-52(54)62)61(5,6)7)56-45-27-16-17-28-46(45)57(59-49-32-19-26-40-25-18-31-48(53(40)49)58(56)59)55-43(38-21-12-10-13-22-38)29-20-30-44(55)39-23-14-11-15-24-39;;/h10-37H,9H2,1-8H3;2*1H4
InChIKeyMHFAPVXCVIZTPN-UHFFFAOYSA-N
XLogP18.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.20
LogP ≤ 518.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 12-(2,7-ditert-butyl-9-ethyl-9-methylfluoren-4-yl)-7-(2,6-diphenylphenyl)benzo[k]fluoranthene;methane with MolForge

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Related Compounds

12-(2-tert-butyl-7-ethyl-9,9-dimethylfluoren-4-yl)-7-(2,6-dimethylphenyl)benzo[k]fluoranthene
CID 143551470
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
2,7-ditert-butyl-9,9-dimethyl-4-[4-(2-phenylphenyl)phenyl]fluorene
CID 58986957
N-[4-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-N-[4-(9,9-dimethylfluoren-4-yl)phenyl]-4-phenylaniline
CID 176836108
2,7-ditert-butyl-9,9-dimethyl-4-[4-(4-phenylphenyl)phenyl]fluorene
CID 58986922
2,7-ditert-butyl-9,9-dimethyl-4-[4-[4-(4-phenylphenyl)phenyl]phenyl]fluorene
CID 58986902
9-tert-butyl-3-fluoranthen-8-yl-7,12-diphenylbenzo[k]fluoranthene
CID 58390207
tetrakis(7,12-diphenylbenzo[k]fluoranthene);ethane;methane
CID 160764907
2,6-ditert-butyl-9-(4-naphthalen-1-ylphenyl)-10-phenylanthracene
CID 140869806
7,12-bis(3,5-ditert-butylphenyl)-3-fluoranthen-8-ylbenzo[k]fluoranthene
CID 58390239
12-(9,9-dimethylfluoren-2-yl)-7-naphthalen-1-ylbenzo[k]fluoranthene
CID 59404102
4-[9-(4-tert-butylphenyl)-9-ethylfluoren-4-yl]-N,N-bis(4-naphthalen-1-ylphenyl)aniline
CID 169019496

Frequently Asked Questions

What is the IUPAC name of 12-(2,7-ditert-butyl-9-ethyl-9-methylfluoren-4-yl)-7-(2,6-diphenylphenyl)benzo[k]fluoranthene;methane?
The IUPAC name of 12-(2,7-ditert-butyl-9-ethyl-9-methylfluoren-4-yl)-7-(2,6-diphenylphenyl)benzo[k]fluoranthene;methane (CID 143551475) is 12-(2,7-ditert-butyl-9-ethyl-9-methylfluoren-4-yl)-7-(2,6-diphenylphenyl)benzo[k]fluoranthene;methane.
What is the SMILES notation for 12-(2,7-ditert-butyl-9-ethyl-9-methylfluoren-4-yl)-7-(2,6-diphenylphenyl)benzo[k]fluoranthene;methane?
The canonical SMILES for 12-(2,7-ditert-butyl-9-ethyl-9-methylfluoren-4-yl)-7-(2,6-diphenylphenyl)benzo[k]fluoranthene;methane is C.C.CCC1(C)c2cc(C(C)(C)C)ccc2-c2c(-c3c4c(c(-c5c(-c6ccccc6)cccc5-c5ccccc5)c5ccccc35)-c3cccc5cccc-4c35)cc(C(C)(C)C)cc21.
What is the InChIKey of 12-(2,7-ditert-butyl-9-ethyl-9-methylfluoren-4-yl)-7-(2,6-diphenylphenyl)benzo[k]fluoranthene;methane?
The InChIKey is MHFAPVXCVIZTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H54.2CH4/c1-9-62(8)51-36-41(60(2,3)4)33-34-47(51)54-50(35-42(37-52(54)62)61(5,6)7)56-45-27-16-17-28-46(45)57(59-49-32-19-26-40-25-18-31-48(53(40)49)58(56)59)55-43(38-21-12-10-13-22-38)29-20-30-44(55)39-23-14-11-15-24-39;;/h10-37H,9H2,1-8H3;2*1H4.
What are the key properties of 12-(2,7-ditert-butyl-9-ethyl-9-methylfluoren-4-yl)-7-(2,6-diphenylphenyl)benzo[k]fluoranthene;methane?
12-(2,7-ditert-butyl-9-ethyl-9-methylfluoren-4-yl)-7-(2,6-diphenylphenyl)benzo[k]fluoranthene;methane has a molecular weight of 831.20 g/mol, XLogP of 18.87, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2,7-ditert-butyl-9-ethyl-9-methylfluoren-4-yl)-7-(2,6-diphenylphenyl)benzo[k]fluoranthene;methane is sourced from PubChem (CID 143551475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).