7-tert-butyl-1-(8-naphthalen-1-yl-6-phenanthren-9-ylnaphthalen-2-yl)pyrene

C54H38 — CID 59629694

IUPAC7-tert-butyl-1-(8-naphthalen-1-yl-6-phenanthren-9-ylnaphthalen-2-yl)pyrene
SMILESCC(C)(C)c1cc2ccc3ccc(-c4ccc5cc(-c6cc7ccccc7c7ccccc67)cc(-c6cccc7ccccc67)c5c4)c4ccc(c1)c2c34
InChIInChI=1S/C54H38/c1-54(2,3)41-28-38-22-19-34-23-25-44(48-26-24-39(29-41)52(38)53(34)48)37-21-20-36-27-40(50-30-35-12-5-7-15-43(35)45-16-8-9-17-47(45)50)32-51(49(36)31-37)46-18-10-13-33-11-4-6-14-42(33)46/h4-32H,1-3H3
InChIKeyVZVKOLPVDLFWAH-UHFFFAOYSA-N
MW686.90 g/mol
LogP15.50
Rot. Bonds3

About 7-tert-butyl-1-(8-naphthalen-1-yl-6-phenanthren-9-ylnaphthalen-2-yl)pyrene

7-tert-butyl-1-(8-naphthalen-1-yl-6-phenanthren-9-ylnaphthalen-2-yl)pyrene (PubChem CID 59629694) has the molecular formula C54H38 and a molecular weight of 686.90 g/mol. Its IUPAC name is 7-tert-butyl-1-(8-naphthalen-1-yl-6-phenanthren-9-ylnaphthalen-2-yl)pyrene.

Molecular Properties

Compound Name7-tert-butyl-1-(8-naphthalen-1-yl-6-phenanthren-9-ylnaphthalen-2-yl)pyrene
PubChem CID59629694
Molecular FormulaC54H38
Molecular Weight686.90 g/mol
Exact Mass686.30
IUPAC Name7-tert-butyl-1-(8-naphthalen-1-yl-6-phenanthren-9-ylnaphthalen-2-yl)pyrene
SMILESCC(C)(C)c1cc2ccc3ccc(-c4ccc5cc(-c6cc7ccccc7c7ccccc67)cc(-c6cccc7ccccc67)c5c4)c4ccc(c1)c2c34
InChIInChI=1S/C54H38/c1-54(2,3)41-28-38-22-19-34-23-25-44(48-26-24-39(29-41)52(38)53(34)48)37-21-20-36-27-40(50-30-35-12-5-7-15-43(35)45-16-8-9-17-47(45)50)32-51(49(36)31-37)46-18-10-13-33-11-4-6-14-42(33)46/h4-32H,1-3H3
InChIKeyVZVKOLPVDLFWAH-UHFFFAOYSA-N
XLogP15.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.90
LogP ≤ 515.50
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-(6-phenanthren-1-ylnaphthalen-2-yl)pyrene
CID 59629654
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
2,8-bis(3,7-ditert-butylnaphthalen-1-yl)-5,11-dinaphthalen-1-ylperylene
CID 58435343
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
1-[2-(2-naphthalen-1-yl-5-pyren-1-ylphenyl)phenyl]pyrene
CID 169303134
2-(6-phenanthren-2-ylpyren-1-yl)triphenylene
CID 176846459
1-(2-naphthalen-1-yl-10-phenanthren-9-ylanthracen-9-yl)pyrene
CID 58322883
1-[4-[5-(4-phenylphenyl)-3-pyren-1-ylnaphthalen-1-yl]naphthalen-2-yl]pyrene
CID 169303128
7-tert-butyl-1-methyl-3-(6-phenanthren-2-ylnaphthalen-2-yl)pyrene
CID 59629648
1-naphthalen-1-yl-3,6,8-tris(4-phenylnaphthalen-1-yl)pyrene;1-naphthalen-2-yl-3,6,8-tris(4-phenylnaphthalen-1-yl)pyrene;1-phenanthren-9-yl-3,6,8-tris(4-phenylnaphthalen-1-yl)pyrene
CID 160835629
1,5-di(phenanthren-9-yl)pyrene
CID 155759767
2-anthracen-2-yl-9-tert-butyl-10-naphthalen-1-ylanthracene;2-anthracen-9-yl-9-tert-butyl-10-naphthalen-1-ylanthracene;1-(9-tert-butyl-10-naphthalen-1-ylanthracen-2-yl)pyrene;2-(9-tert-butyl-10-naphthalen-1-ylanthracen-2-yl)pyrene;9-tert-butyl-10-naphthalen-1-yl-2-phenanthren-2-ylanthracene
CID 161344956

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-1-(8-naphthalen-1-yl-6-phenanthren-9-ylnaphthalen-2-yl)pyrene?
The IUPAC name of 7-tert-butyl-1-(8-naphthalen-1-yl-6-phenanthren-9-ylnaphthalen-2-yl)pyrene (CID 59629694) is 7-tert-butyl-1-(8-naphthalen-1-yl-6-phenanthren-9-ylnaphthalen-2-yl)pyrene.
What is the SMILES notation for 7-tert-butyl-1-(8-naphthalen-1-yl-6-phenanthren-9-ylnaphthalen-2-yl)pyrene?
The canonical SMILES for 7-tert-butyl-1-(8-naphthalen-1-yl-6-phenanthren-9-ylnaphthalen-2-yl)pyrene is CC(C)(C)c1cc2ccc3ccc(-c4ccc5cc(-c6cc7ccccc7c7ccccc67)cc(-c6cccc7ccccc67)c5c4)c4ccc(c1)c2c34.
What is the InChIKey of 7-tert-butyl-1-(8-naphthalen-1-yl-6-phenanthren-9-ylnaphthalen-2-yl)pyrene?
The InChIKey is VZVKOLPVDLFWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H38/c1-54(2,3)41-28-38-22-19-34-23-25-44(48-26-24-39(29-41)52(38)53(34)48)37-21-20-36-27-40(50-30-35-12-5-7-15-43(35)45-16-8-9-17-47(45)50)32-51(49(36)31-37)46-18-10-13-33-11-4-6-14-42(33)46/h4-32H,1-3H3.
What are the key properties of 7-tert-butyl-1-(8-naphthalen-1-yl-6-phenanthren-9-ylnaphthalen-2-yl)pyrene?
7-tert-butyl-1-(8-naphthalen-1-yl-6-phenanthren-9-ylnaphthalen-2-yl)pyrene has a molecular weight of 686.90 g/mol, XLogP of 15.50, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-1-(8-naphthalen-1-yl-6-phenanthren-9-ylnaphthalen-2-yl)pyrene is sourced from PubChem (CID 59629694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).