7,12-bis(9,9-ditert-butylfluoren-2-yl)benzo[k]fluoranthene

C62H60 — CID 59404113

IUPAC7,12-bis(9,9-ditert-butylfluoren-2-yl)benzo[k]fluoranthene
SMILESCC(C)(C)C1(C(C)(C)C)c2ccccc2-c2ccc(-c3c4c(c(-c5ccc6c(c5)C(C(C)(C)C)(C(C)(C)C)c5ccccc5-6)c5ccccc35)-c3cccc5cccc-4c35)cc21
InChIInChI=1S/C62H60/c1-57(2,3)61(58(4,5)6)48-29-17-15-23-40(48)42-33-31-38(35-50(42)61)53-44-25-13-14-26-45(44)54(56-47-28-20-22-37-21-19-27-46(52(37)47)55(53)56)39-32-34-43-41-24-16-18-30-49(41)62(51(43)36-39,59(7,8)9)60(10,11)12/h13-36H,1-12H3
InChIKeyYZIDCQZEFASOQE-UHFFFAOYSA-N
MW805.16 g/mol
LogP17.69
Rot. Bonds2

About 7,12-bis(9,9-ditert-butylfluoren-2-yl)benzo[k]fluoranthene

7,12-bis(9,9-ditert-butylfluoren-2-yl)benzo[k]fluoranthene (PubChem CID 59404113) has the molecular formula C62H60 and a molecular weight of 805.16 g/mol. Its IUPAC name is 7,12-bis(9,9-ditert-butylfluoren-2-yl)benzo[k]fluoranthene.

Molecular Properties

Compound Name7,12-bis(9,9-ditert-butylfluoren-2-yl)benzo[k]fluoranthene
PubChem CID59404113
Molecular FormulaC62H60
Molecular Weight805.16 g/mol
Exact Mass804.47
IUPAC Name7,12-bis(9,9-ditert-butylfluoren-2-yl)benzo[k]fluoranthene
SMILESCC(C)(C)C1(C(C)(C)C)c2ccccc2-c2ccc(-c3c4c(c(-c5ccc6c(c5)C(C(C)(C)C)(C(C)(C)C)c5ccccc5-6)c5ccccc35)-c3cccc5cccc-4c35)cc21
InChIInChI=1S/C62H60/c1-57(2,3)61(58(4,5)6)48-29-17-15-23-40(48)42-33-31-38(35-50(42)61)53-44-25-13-14-26-45(44)54(56-47-28-20-22-37-21-19-27-46(52(37)47)55(53)56)39-32-34-43-41-24-16-18-30-49(41)62(51(43)36-39,59(7,8)9)60(10,11)12/h13-36H,1-12H3
InChIKeyYZIDCQZEFASOQE-UHFFFAOYSA-N
XLogP17.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.16
LogP ≤ 517.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

7,12-bis[9-methyl-9-(trifluoromethyl)fluoren-2-yl]benzo[k]fluoranthene
CID 59404128
12-(9,9-dimethylfluoren-2-yl)-7-naphthalen-1-ylbenzo[k]fluoranthene
CID 59404102
7,12-bis(3,5-ditert-butylphenyl)-3-fluoranthen-8-ylbenzo[k]fluoranthene
CID 58390239
3,10-bis(9,9-dimethylfluoren-2-yl)-19-naphthalen-1-ylheptacyclo[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 58454251
3-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-7,12-diphenylbenzo[k]fluoranthene
CID 58250850
3,7,12-trinaphthalen-2-ylbenzo[k]fluoranthene
CID 58988846
3-[9,9-dimethyl-7-(7,8,9,10-tetraphenylfluoranthen-3-yl)fluoren-2-yl]-7,12-diphenylbenzo[k]fluoranthene
CID 58988852
tetrakis(7,12-diphenylbenzo[k]fluoranthene);ethane;methane
CID 160764907
3-(9,9-dimethyl-7-phenylfluoren-2-yl)-7,12-diphenylbenzo[k]fluoranthene
CID 58988802
4-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyrene
CID 58402146
9-tert-butyl-3-fluoranthen-8-yl-7,12-diphenylbenzo[k]fluoranthene
CID 58390207
7-(9,9-dimethylfluoren-2-yl)-10-phenylfluoranthene
CID 170668000

Frequently Asked Questions

What is the IUPAC name of 7,12-bis(9,9-ditert-butylfluoren-2-yl)benzo[k]fluoranthene?
The IUPAC name of 7,12-bis(9,9-ditert-butylfluoren-2-yl)benzo[k]fluoranthene (CID 59404113) is 7,12-bis(9,9-ditert-butylfluoren-2-yl)benzo[k]fluoranthene.
What is the SMILES notation for 7,12-bis(9,9-ditert-butylfluoren-2-yl)benzo[k]fluoranthene?
The canonical SMILES for 7,12-bis(9,9-ditert-butylfluoren-2-yl)benzo[k]fluoranthene is CC(C)(C)C1(C(C)(C)C)c2ccccc2-c2ccc(-c3c4c(c(-c5ccc6c(c5)C(C(C)(C)C)(C(C)(C)C)c5ccccc5-6)c5ccccc35)-c3cccc5cccc-4c35)cc21.
What is the InChIKey of 7,12-bis(9,9-ditert-butylfluoren-2-yl)benzo[k]fluoranthene?
The InChIKey is YZIDCQZEFASOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H60/c1-57(2,3)61(58(4,5)6)48-29-17-15-23-40(48)42-33-31-38(35-50(42)61)53-44-25-13-14-26-45(44)54(56-47-28-20-22-37-21-19-27-46(52(37)47)55(53)56)39-32-34-43-41-24-16-18-30-49(41)62(51(43)36-39,59(7,8)9)60(10,11)12/h13-36H,1-12H3.
What are the key properties of 7,12-bis(9,9-ditert-butylfluoren-2-yl)benzo[k]fluoranthene?
7,12-bis(9,9-ditert-butylfluoren-2-yl)benzo[k]fluoranthene has a molecular weight of 805.16 g/mol, XLogP of 17.69, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7,12-bis(9,9-ditert-butylfluoren-2-yl)benzo[k]fluoranthene is sourced from PubChem (CID 59404113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).