1-(2-tert-butyl-10-pyren-1-ylanthracen-9-yl)pyrene

C50H34 — CID 71414007

IUPAC1-(2-tert-butyl-10-pyren-1-ylanthracen-9-yl)pyrene
SMILESCC(C)(C)c1ccc2c(-c3ccc4ccc5cccc6ccc3c4c56)c3ccccc3c(-c3ccc4ccc5cccc6ccc3c4c56)c2c1
InChIInChI=1S/C50H34/c1-50(2,3)35-22-27-42-43(28-35)49(41-26-21-34-17-15-30-9-7-11-32-19-24-39(41)47(34)45(30)32)37-13-5-4-12-36(37)48(42)40-25-20-33-16-14-29-8-6-10-31-18-23-38(40)46(33)44(29)31/h4-28H,1-3H3
InChIKeyNJJOMMMVUPINJM-UHFFFAOYSA-N
MW634.82 g/mol
LogP14.42
Rot. Bonds2

About 1-(2-tert-butyl-10-pyren-1-ylanthracen-9-yl)pyrene

1-(2-tert-butyl-10-pyren-1-ylanthracen-9-yl)pyrene (PubChem CID 71414007) has the molecular formula C50H34 and a molecular weight of 634.82 g/mol. Its IUPAC name is 1-(2-tert-butyl-10-pyren-1-ylanthracen-9-yl)pyrene.

Molecular Properties

Compound Name1-(2-tert-butyl-10-pyren-1-ylanthracen-9-yl)pyrene
PubChem CID71414007
Molecular FormulaC50H34
Molecular Weight634.82 g/mol
Exact Mass634.27
IUPAC Name1-(2-tert-butyl-10-pyren-1-ylanthracen-9-yl)pyrene
SMILESCC(C)(C)c1ccc2c(-c3ccc4ccc5cccc6ccc3c4c56)c3ccccc3c(-c3ccc4ccc5cccc6ccc3c4c56)c2c1
InChIInChI=1S/C50H34/c1-50(2,3)35-22-27-42-43(28-35)49(41-26-21-34-17-15-30-9-7-11-32-19-24-39(41)47(34)45(30)32)37-13-5-4-12-36(37)48(42)40-25-20-33-16-14-29-8-6-10-31-18-23-38(40)46(33)44(29)31/h4-28H,1-3H3
InChIKeyNJJOMMMVUPINJM-UHFFFAOYSA-N
XLogP14.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.82
LogP ≤ 514.42
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

1-(3-tert-butyl-10-phenylanthracen-9-yl)pyrene
CID 140869475
3-(2-tert-butyl-10-pyren-1-ylanthracen-9-yl)-9-phenylcarbazole
CID 143844259
2-tert-butyl-9-[4-(2-methylphenyl)naphthalen-1-yl]-10-naphthalen-1-ylanthracene
CID 58895436
6-[2-tert-butyl-10-(4-phenyl-2-pyren-1-ylquinolin-6-yl)anthracen-9-yl]-4-phenyl-2-pyren-1-ylquinoline
CID 141395548
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
1-anthracen-9-yl-6-tert-butylpyrene
CID 140650332
13-pyren-1-ylpentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene
CID 145350843
2,6-ditert-butyl-9-phenyl-10-(4-phenylnaphthalen-1-yl)anthracene
CID 140869785
1-[4-(9-tert-butyl-10-naphthalen-1-ylanthracen-2-yl)phenyl]pyrene
CID 123992521
1-(2-naphthalen-1-yl-10-phenanthren-9-ylanthracen-9-yl)pyrene
CID 58322883
5-benzo[c]phenanthren-5-ylbenzo[c]phenanthrene;5-(10-benzo[c]phenanthren-5-yl-2,6-ditert-butylanthracen-9-yl)benzo[c]phenanthrene;5-(4-benzo[c]phenanthren-5-ylphenyl)benzo[c]phenanthrene
CID 158647799
7-tert-butyl-1-(6-phenanthren-1-ylnaphthalen-2-yl)pyrene
CID 59629654

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-10-pyren-1-ylanthracen-9-yl)pyrene?
The IUPAC name of 1-(2-tert-butyl-10-pyren-1-ylanthracen-9-yl)pyrene (CID 71414007) is 1-(2-tert-butyl-10-pyren-1-ylanthracen-9-yl)pyrene.
What is the SMILES notation for 1-(2-tert-butyl-10-pyren-1-ylanthracen-9-yl)pyrene?
The canonical SMILES for 1-(2-tert-butyl-10-pyren-1-ylanthracen-9-yl)pyrene is CC(C)(C)c1ccc2c(-c3ccc4ccc5cccc6ccc3c4c56)c3ccccc3c(-c3ccc4ccc5cccc6ccc3c4c56)c2c1.
What is the InChIKey of 1-(2-tert-butyl-10-pyren-1-ylanthracen-9-yl)pyrene?
The InChIKey is NJJOMMMVUPINJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34/c1-50(2,3)35-22-27-42-43(28-35)49(41-26-21-34-17-15-30-9-7-11-32-19-24-39(41)47(34)45(30)32)37-13-5-4-12-36(37)48(42)40-25-20-33-16-14-29-8-6-10-31-18-23-38(40)46(33)44(29)31/h4-28H,1-3H3.
What are the key properties of 1-(2-tert-butyl-10-pyren-1-ylanthracen-9-yl)pyrene?
1-(2-tert-butyl-10-pyren-1-ylanthracen-9-yl)pyrene has a molecular weight of 634.82 g/mol, XLogP of 14.42, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-10-pyren-1-ylanthracen-9-yl)pyrene is sourced from PubChem (CID 71414007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).