7-tert-butyl-1-(6-phenanthren-1-ylnaphthalen-2-yl)pyrene

C44H32 — CID 59629654

IUPAC7-tert-butyl-1-(6-phenanthren-1-ylnaphthalen-2-yl)pyrene
SMILESCC(C)(C)c1cc2ccc3ccc(-c4ccc5cc(-c6cccc7c6ccc6ccccc67)ccc5c4)c4ccc(c1)c2c34
InChIInChI=1S/C44H32/c1-44(2,3)35-25-33-16-11-28-18-20-38(41-22-19-34(26-35)42(33)43(28)41)32-15-13-29-23-31(14-12-30(29)24-32)37-9-6-10-39-36-8-5-4-7-27(36)17-21-40(37)39/h4-26H,1-3H3
InChIKeyAKAFQISUFYRTSI-UHFFFAOYSA-N
MW560.74 g/mol
LogP12.68
Rot. Bonds2

About 7-tert-butyl-1-(6-phenanthren-1-ylnaphthalen-2-yl)pyrene

7-tert-butyl-1-(6-phenanthren-1-ylnaphthalen-2-yl)pyrene (PubChem CID 59629654) has the molecular formula C44H32 and a molecular weight of 560.74 g/mol. Its IUPAC name is 7-tert-butyl-1-(6-phenanthren-1-ylnaphthalen-2-yl)pyrene.

Molecular Properties

Compound Name7-tert-butyl-1-(6-phenanthren-1-ylnaphthalen-2-yl)pyrene
PubChem CID59629654
Molecular FormulaC44H32
Molecular Weight560.74 g/mol
Exact Mass560.25
IUPAC Name7-tert-butyl-1-(6-phenanthren-1-ylnaphthalen-2-yl)pyrene
SMILESCC(C)(C)c1cc2ccc3ccc(-c4ccc5cc(-c6cccc7c6ccc6ccccc67)ccc5c4)c4ccc(c1)c2c34
InChIInChI=1S/C44H32/c1-44(2,3)35-25-33-16-11-28-18-20-38(41-22-19-34(26-35)42(33)43(28)41)32-15-13-29-23-31(14-12-30(29)24-32)37-9-6-10-39-36-8-5-4-7-27(36)17-21-40(37)39/h4-26H,1-3H3
InChIKeyAKAFQISUFYRTSI-UHFFFAOYSA-N
XLogP12.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.74
LogP ≤ 512.68
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

7-tert-butyl-1-(8-naphthalen-1-yl-6-phenanthren-9-ylnaphthalen-2-yl)pyrene
CID 59629694
1-[3,5-bis(7-tert-butylpyren-1-yl)phenyl]-7-tert-butylpyrene;1-[3,5-di(pyren-1-yl)phenyl]pyrene;1-[4-(4-pyren-1-ylphenyl)phenyl]pyrene;1-(4-pyren-1-ylphenyl)pyrene
CID 160998212
7-tert-butyl-1-methyl-3-(6-phenanthren-2-ylnaphthalen-2-yl)pyrene
CID 59629648
2-(6-phenanthren-2-ylpyren-1-yl)triphenylene
CID 176846459
3-[6-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)naphthalen-2-yl]benzo[e]pyrene
CID 58454013
1-(4-tert-butylphenyl)phenanthrene
CID 160779403
2-(7-tert-butylpyren-1-yl)-8-(8-pyren-1-yldibenzofuran-2-yl)dibenzofuran
CID 58556266
6-(7-tert-butylpyren-1-yl)pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaene
CID 59845238
5-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]benzo[c]phenanthrene
CID 58390243
3,14-bis(7-tert-butylpyren-1-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene
CID 58479802
3-(7-tert-butylpyren-2-yl)-7,12-diphenylbenzo[k]fluoranthene;3-chrysen-6-yl-7,12-diphenylbenzo[k]fluoranthene;3-(9,10-diphenylanthracen-2-yl)-7,12-diphenylbenzo[k]fluoranthene;7,12-diphenyl-3-(7-phenylnaphthalen-2-yl)benzo[k]fluoranthene;7,12-diphenyl-3-[4-(2-phenylphenyl)phenyl]benzo[k]fluoranthene;7,12-diphenyl-3-(6-phenylpyren-1-yl)benzo[k]fluoranthene;3-(10-naphthalen-2-ylanthracen-9-yl)-7,12-diphenylbenzo[k]fluoranthene;3-(6-naphthalen-1-ylnaphthalen-2-yl)-7,12-diphenylbenzo[k]fluoranthene
CID 162154599
3-[7-(4-naphthalen-1-ylnaphthalen-1-yl)naphthalen-2-yl]benzo[e]pyrene
CID 58454007

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-1-(6-phenanthren-1-ylnaphthalen-2-yl)pyrene?
The IUPAC name of 7-tert-butyl-1-(6-phenanthren-1-ylnaphthalen-2-yl)pyrene (CID 59629654) is 7-tert-butyl-1-(6-phenanthren-1-ylnaphthalen-2-yl)pyrene.
What is the SMILES notation for 7-tert-butyl-1-(6-phenanthren-1-ylnaphthalen-2-yl)pyrene?
The canonical SMILES for 7-tert-butyl-1-(6-phenanthren-1-ylnaphthalen-2-yl)pyrene is CC(C)(C)c1cc2ccc3ccc(-c4ccc5cc(-c6cccc7c6ccc6ccccc67)ccc5c4)c4ccc(c1)c2c34.
What is the InChIKey of 7-tert-butyl-1-(6-phenanthren-1-ylnaphthalen-2-yl)pyrene?
The InChIKey is AKAFQISUFYRTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32/c1-44(2,3)35-25-33-16-11-28-18-20-38(41-22-19-34(26-35)42(33)43(28)41)32-15-13-29-23-31(14-12-30(29)24-32)37-9-6-10-39-36-8-5-4-7-27(36)17-21-40(37)39/h4-26H,1-3H3.
What are the key properties of 7-tert-butyl-1-(6-phenanthren-1-ylnaphthalen-2-yl)pyrene?
7-tert-butyl-1-(6-phenanthren-1-ylnaphthalen-2-yl)pyrene has a molecular weight of 560.74 g/mol, XLogP of 12.68, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-1-(6-phenanthren-1-ylnaphthalen-2-yl)pyrene is sourced from PubChem (CID 59629654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).