2,8-ditert-butyl-5,11-dinaphthalen-2-ylbenzo[a]pyrene

C48H40 — CID 153341592

IUPAC2,8-ditert-butyl-5,11-dinaphthalen-2-ylbenzo[a]pyrene
SMILESCC(C)(C)c1ccc2c(c1)cc1c(-c3ccc4ccccc4c3)cc3cc(C(C)(C)C)cc4cc(-c5ccc6ccccc6c5)c2c1c34
InChIInChI=1S/C48H40/c1-47(2,3)38-19-20-40-35(23-38)26-43-41(33-17-15-29-11-7-9-13-31(29)21-33)27-36-24-39(48(4,5)6)25-37-28-42(45(40)46(43)44(36)37)34-18-16-30-12-8-10-14-32(30)22-34/h7-28H,1-6H3
InChIKeyBOKBVULAJYTGEV-UHFFFAOYSA-N
MW616.85 g/mol
LogP13.97
Rot. Bonds2

About 2,8-ditert-butyl-5,11-dinaphthalen-2-ylbenzo[a]pyrene

2,8-ditert-butyl-5,11-dinaphthalen-2-ylbenzo[a]pyrene (PubChem CID 153341592) has the molecular formula C48H40 and a molecular weight of 616.85 g/mol. Its IUPAC name is 2,8-ditert-butyl-5,11-dinaphthalen-2-ylbenzo[a]pyrene.

Molecular Properties

Compound Name2,8-ditert-butyl-5,11-dinaphthalen-2-ylbenzo[a]pyrene
PubChem CID153341592
Molecular FormulaC48H40
Molecular Weight616.85 g/mol
Exact Mass616.31
IUPAC Name2,8-ditert-butyl-5,11-dinaphthalen-2-ylbenzo[a]pyrene
SMILESCC(C)(C)c1ccc2c(c1)cc1c(-c3ccc4ccccc4c3)cc3cc(C(C)(C)C)cc4cc(-c5ccc6ccccc6c5)c2c1c34
InChIInChI=1S/C48H40/c1-47(2,3)38-19-20-40-35(23-38)26-43-41(33-17-15-29-11-7-9-13-31(29)21-33)27-36-24-39(48(4,5)6)25-37-28-42(45(40)46(43)44(36)37)34-18-16-30-12-8-10-14-32(30)22-34/h7-28H,1-6H3
InChIKeyBOKBVULAJYTGEV-UHFFFAOYSA-N
XLogP13.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.85
LogP ≤ 513.97
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

14,34-ditert-butyl-18,30,38,42-tetrakis(4-methoxyphenyl)undecacyclo[30.6.2.29,12.02,27.04,25.06,23.08,21.010,19.011,16.029,39.036,40]dotetraconta-1(38),2,4(25),6(23),7,9(42),10,12(41),13,15,17,19,21,26,28,30,32,34,36,39-icosaene-5,24-dione
CID 176553081
7-tert-butyl-1-methyl-3-(6-phenanthren-2-ylnaphthalen-2-yl)pyrene
CID 59629648
18-tert-butyl-14,22-bis(4-hexoxyphenyl)hexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1,3,5,7,9,11,13(23),14,16,18,20(24),21-dodecaene
CID 155766371
7,18-ditert-butyl-11,26-bis(4-methoxyphenyl)heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3,5,7,9,11,13(23),14,16(24),17,19,21,25-tridecaene
CID 176553046
7-tert-butyl-1-(6-phenanthren-1-ylnaphthalen-2-yl)pyrene
CID 59629654
2,7-bis(2,7-ditert-butylpyren-4-yl)-9-phenylcarbazole
CID 59736370
2-tert-butylnaphthalene;1-tert-butyl-4-phenylbenzene
CID 159502457
4-tert-butyl-2-naphthalen-2-ylphenol
CID 118868504
2-tert-butyl-9,10-dinaphthalen-2-yl-6-phenylanthracene
CID 59342691
7-tert-butyl-3,10-dinaphthalen-2-ylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene
CID 58453918
7-tert-butyl-1-(8-naphthalen-1-yl-6-phenanthren-9-ylnaphthalen-2-yl)pyrene
CID 59629694
7-tert-butyl-1-[3-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]-3-phenylpyrene
CID 176846435

Frequently Asked Questions

What is the IUPAC name of 2,8-ditert-butyl-5,11-dinaphthalen-2-ylbenzo[a]pyrene?
The IUPAC name of 2,8-ditert-butyl-5,11-dinaphthalen-2-ylbenzo[a]pyrene (CID 153341592) is 2,8-ditert-butyl-5,11-dinaphthalen-2-ylbenzo[a]pyrene.
What is the SMILES notation for 2,8-ditert-butyl-5,11-dinaphthalen-2-ylbenzo[a]pyrene?
The canonical SMILES for 2,8-ditert-butyl-5,11-dinaphthalen-2-ylbenzo[a]pyrene is CC(C)(C)c1ccc2c(c1)cc1c(-c3ccc4ccccc4c3)cc3cc(C(C)(C)C)cc4cc(-c5ccc6ccccc6c5)c2c1c34.
What is the InChIKey of 2,8-ditert-butyl-5,11-dinaphthalen-2-ylbenzo[a]pyrene?
The InChIKey is BOKBVULAJYTGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H40/c1-47(2,3)38-19-20-40-35(23-38)26-43-41(33-17-15-29-11-7-9-13-31(29)21-33)27-36-24-39(48(4,5)6)25-37-28-42(45(40)46(43)44(36)37)34-18-16-30-12-8-10-14-32(30)22-34/h7-28H,1-6H3.
What are the key properties of 2,8-ditert-butyl-5,11-dinaphthalen-2-ylbenzo[a]pyrene?
2,8-ditert-butyl-5,11-dinaphthalen-2-ylbenzo[a]pyrene has a molecular weight of 616.85 g/mol, XLogP of 13.97, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-ditert-butyl-5,11-dinaphthalen-2-ylbenzo[a]pyrene is sourced from PubChem (CID 153341592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).