2-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)-6,12-dinaphthalen-2-ylchrysene

C61H52 — CID 58511707

IUPAC2-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)-6,12-dinaphthalen-2-ylchrysene
SMILESCC(C)(C)c1ccc2c(c1)C(C)(C)c1cc(C(C)(C)C)cc(-c3ccc4c(c3)c(-c3ccc5ccccc5c3)cc3c5ccccc5c(-c5ccc6ccccc6c5)cc43)c1-2
InChIInChI=1S/C61H52/c1-59(2,3)44-26-28-49-56(33-44)61(7,8)57-34-45(60(4,5)6)32-52(58(49)57)43-25-27-48-53(31-43)51(42-24-22-38-16-10-12-18-40(38)30-42)36-54-47-20-14-13-19-46(47)50(35-55(48)54)41-23-21-37-15-9-11-17-39(37)29-41/h9-36H,1-8H3
InChIKeyUSGMAFXUDANCJP-UHFFFAOYSA-N
MW785.09 g/mol
LogP17.35
Rot. Bonds3

About 2-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)-6,12-dinaphthalen-2-ylchrysene

2-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)-6,12-dinaphthalen-2-ylchrysene (PubChem CID 58511707) has the molecular formula C61H52 and a molecular weight of 785.09 g/mol. Its IUPAC name is 2-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)-6,12-dinaphthalen-2-ylchrysene.

Molecular Properties

Compound Name2-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)-6,12-dinaphthalen-2-ylchrysene
PubChem CID58511707
Molecular FormulaC61H52
Molecular Weight785.09 g/mol
Exact Mass784.41
IUPAC Name2-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)-6,12-dinaphthalen-2-ylchrysene
SMILESCC(C)(C)c1ccc2c(c1)C(C)(C)c1cc(C(C)(C)C)cc(-c3ccc4c(c3)c(-c3ccc5ccccc5c3)cc3c5ccccc5c(-c5ccc6ccccc6c5)cc43)c1-2
InChIInChI=1S/C61H52/c1-59(2,3)44-26-28-49-56(33-44)61(7,8)57-34-45(60(4,5)6)32-52(58(49)57)43-25-27-48-53(31-43)51(42-24-22-38-16-10-12-18-40(38)30-42)36-54-47-20-14-13-19-46(47)50(35-55(48)54)41-23-21-37-15-9-11-17-39(37)29-41/h9-36H,1-8H3
InChIKeyUSGMAFXUDANCJP-UHFFFAOYSA-N
XLogP17.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.09
LogP ≤ 517.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-[6-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)naphthalen-2-yl]benzo[e]pyrene
CID 58454013
2,7-ditert-butyl-4-[4-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-9,9-dimethylfluorene
CID 58986909
3-(9,9-dimethylfluoren-2-yl)-6,12-dinaphthalen-2-ylchrysene
CID 58511730
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
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
2,7-ditert-butyl-4-[4-[4-[4-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]phenyl]phenyl]-9,9-dimethylfluorene
CID 58986985
2,7-ditert-butyl-9,9-dimethyl-4-[4-(2-phenylphenyl)phenyl]fluorene
CID 58986957
20,20-dimethyl-13-(10-naphthalen-2-ylanthracen-9-yl)nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24,26,28,30,32,34,36-octadecaene
CID 123915009
6-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-5-naphthalen-2-ylphenyl]chrysene
CID 58569584
12,12-dimethyl-9,15-dinaphthalen-2-ylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 58151535
10-(4-tert-butylphenyl)-9-(9,9-dimethylfluoren-2-yl)-2-naphthalen-2-ylanthracene
CID 59196069

Frequently Asked Questions

What is the IUPAC name of 2-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)-6,12-dinaphthalen-2-ylchrysene?
The IUPAC name of 2-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)-6,12-dinaphthalen-2-ylchrysene (CID 58511707) is 2-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)-6,12-dinaphthalen-2-ylchrysene.
What is the SMILES notation for 2-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)-6,12-dinaphthalen-2-ylchrysene?
The canonical SMILES for 2-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)-6,12-dinaphthalen-2-ylchrysene is CC(C)(C)c1ccc2c(c1)C(C)(C)c1cc(C(C)(C)C)cc(-c3ccc4c(c3)c(-c3ccc5ccccc5c3)cc3c5ccccc5c(-c5ccc6ccccc6c5)cc43)c1-2.
What is the InChIKey of 2-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)-6,12-dinaphthalen-2-ylchrysene?
The InChIKey is USGMAFXUDANCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H52/c1-59(2,3)44-26-28-49-56(33-44)61(7,8)57-34-45(60(4,5)6)32-52(58(49)57)43-25-27-48-53(31-43)51(42-24-22-38-16-10-12-18-40(38)30-42)36-54-47-20-14-13-19-46(47)50(35-55(48)54)41-23-21-37-15-9-11-17-39(37)29-41/h9-36H,1-8H3.
What are the key properties of 2-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)-6,12-dinaphthalen-2-ylchrysene?
2-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)-6,12-dinaphthalen-2-ylchrysene has a molecular weight of 785.09 g/mol, XLogP of 17.35, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)-6,12-dinaphthalen-2-ylchrysene is sourced from PubChem (CID 58511707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).