3-[6-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)naphthalen-2-yl]benzo[e]pyrene

C53H46 — CID 58454013

IUPAC3-[6-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)naphthalen-2-yl]benzo[e]pyrene
SMILESCC(C)(C)c1ccc2c(c1)C(C)(C)c1cc(C(C)(C)C)cc(-c3ccc4cc(-c5ccc6c7ccccc7c7cccc8ccc5c6c87)ccc4c3)c1-2
InChIInChI=1S/C53H46/c1-51(2,3)36-21-23-44-46(29-36)53(7,8)47-30-37(52(4,5)6)28-45(49(44)47)35-19-17-32-26-34(18-16-33(32)27-35)38-24-25-43-40-14-10-9-13-39(40)41-15-11-12-31-20-22-42(38)50(43)48(31)41/h9-30H,1-8H3
InChIKeyFDSFCDNSCGNGLW-UHFFFAOYSA-N
MW682.95 g/mol
LogP15.13
Rot. Bonds2

About 3-[6-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)naphthalen-2-yl]benzo[e]pyrene

3-[6-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)naphthalen-2-yl]benzo[e]pyrene (PubChem CID 58454013) has the molecular formula C53H46 and a molecular weight of 682.95 g/mol. Its IUPAC name is 3-[6-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)naphthalen-2-yl]benzo[e]pyrene.

Molecular Properties

Compound Name3-[6-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)naphthalen-2-yl]benzo[e]pyrene
PubChem CID58454013
Molecular FormulaC53H46
Molecular Weight682.95 g/mol
Exact Mass682.36
IUPAC Name3-[6-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)naphthalen-2-yl]benzo[e]pyrene
SMILESCC(C)(C)c1ccc2c(c1)C(C)(C)c1cc(C(C)(C)C)cc(-c3ccc4cc(-c5ccc6c7ccccc7c7cccc8ccc5c6c87)ccc4c3)c1-2
InChIInChI=1S/C53H46/c1-51(2,3)36-21-23-44-46(29-36)53(7,8)47-30-37(52(4,5)6)28-45(49(44)47)35-19-17-32-26-34(18-16-33(32)27-35)38-24-25-43-40-14-10-9-13-39(40)41-15-11-12-31-20-22-42(38)50(43)48(31)41/h9-30H,1-8H3
InChIKeyFDSFCDNSCGNGLW-UHFFFAOYSA-N
XLogP15.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.95
LogP ≤ 515.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)-6,12-dinaphthalen-2-ylchrysene
CID 58511707
7-tert-butyl-1-(6-phenanthren-1-ylnaphthalen-2-yl)pyrene
CID 59629654
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
5-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]benzo[c]phenanthrene
CID 58390243
2,7-ditert-butyl-4-[4-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-9,9-dimethylfluorene
CID 58986909
1-[6-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)naphthalen-2-yl]pyrene
CID 59217278
3-[7-(9,9-dimethylfluoren-3-yl)-9,9-dimethylfluoren-2-yl]benzo[e]pyrene
CID 123750058
1-[6-[9,9-dimethyl-7-(6-pyren-1-ylnaphthalen-2-yl)fluoren-2-yl]naphthalen-2-yl]pyrene
CID 59217018
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

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)naphthalen-2-yl]benzo[e]pyrene?
The IUPAC name of 3-[6-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)naphthalen-2-yl]benzo[e]pyrene (CID 58454013) is 3-[6-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)naphthalen-2-yl]benzo[e]pyrene.
What is the SMILES notation for 3-[6-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)naphthalen-2-yl]benzo[e]pyrene?
The canonical SMILES for 3-[6-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)naphthalen-2-yl]benzo[e]pyrene is CC(C)(C)c1ccc2c(c1)C(C)(C)c1cc(C(C)(C)C)cc(-c3ccc4cc(-c5ccc6c7ccccc7c7cccc8ccc5c6c87)ccc4c3)c1-2.
What is the InChIKey of 3-[6-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)naphthalen-2-yl]benzo[e]pyrene?
The InChIKey is FDSFCDNSCGNGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H46/c1-51(2,3)36-21-23-44-46(29-36)53(7,8)47-30-37(52(4,5)6)28-45(49(44)47)35-19-17-32-26-34(18-16-33(32)27-35)38-24-25-43-40-14-10-9-13-39(40)41-15-11-12-31-20-22-42(38)50(43)48(31)41/h9-30H,1-8H3.
What are the key properties of 3-[6-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)naphthalen-2-yl]benzo[e]pyrene?
3-[6-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)naphthalen-2-yl]benzo[e]pyrene has a molecular weight of 682.95 g/mol, XLogP of 15.13, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)naphthalen-2-yl]benzo[e]pyrene is sourced from PubChem (CID 58454013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).